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 | K2PAuS4 | data_[K4P2Au2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
P 2.1900 1.0000 0.5500
Au 2.5400 1.3500 1.0700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.7427]
_cell_length_b [6.8830]
_cell_length_c [9.5843]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.1831]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [K2PAuS4]
_chemical_formula_sum '[K4 P2 Au2 S8]'
_cell_volume [444.1261]
_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 0.2034 0.2500 0.5393 1
K K1 2 0.4805 0.7500 0.8370 1
P P2 2 0.2675 0.7500 0.2799 1
Au Au3 2 0.0000 0.0000 0.0000 1
S S4 4 0.0984 0.0009 0.2364 1
S S5 2 0.3042 0.7500 0.4911 1
S S6 2 0.4788 0.2500 0.8236 1
] | 1.569 | 0.0 | 0.403 | 0.0 |
MP | RbP2(HO2)3 | data_[Rb2P4H6O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
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 [7.3249]
_cell_length_b [7.5386]
_cell_length_c [7.8548]
_cell_angle_alpha [88.1312]
_cell_angle_beta [63.6575]
_cell_angle_gamma [62.7988]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [RbP2(HO2)3]
_chemical_formula_sum '[Rb2 P4 H6 O12]'
_cell_volume [337.7313]
_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 0.4689 0.1932 0.2273 1
P P1 2 0.0349 0.9273 0.3615 1
P P2 2 0.1612 0.4781 0.8721 1
H H3 2 0.0136 0.8247 0.8216 1
H H4 2 0.1502 0.2845 0.6731 1
H H5 2 0.4137 0.7021 0.2264 1
O O6 2 0.1202 0.0468 0.2077 1
O O7 2 0.1412 0.4237 0.6897 1
O O8 2 0.1618 0.6810 0.8654 1
O O9 2 0.1824 0.0763 0.6098 1
O O10 2 0.2490 0.7066 0.3038 1
O O11 2 0.3680 0.3040 0.8850 1
] | 5.79 | 0.031 | 0.7101 | 0.0374 |
MP | Se2NCl3 | data_[Se8N4Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.5939]
_cell_length_b [9.7795]
_cell_length_c [7.8820]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.3968]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Se2NCl3]
_chemical_formula_sum '[Se8 N4 Cl12]'
_cell_volume [738.2239]
_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
[
Se Se0 4 0.2852 0.5298 0.6078 1
Se Se1 4 0.3170 0.1151 0.4493 1
N N2 4 0.2238 0.0009 0.3108 1
Cl Cl3 4 0.1168 0.6745 0.5249 1
Cl Cl4 4 0.1677 0.0957 0.6569 1
Cl Cl5 4 0.4915 0.1468 0.2052 1
] | 1.2 | 0.184 | 0.3491 | 0.1468 |
MP | Li10Ge(PS6)2 | data_[Li20Ge2P4S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ge 2.0100 1.2500 0.7700
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P4_2mc]
_cell_length_a [8.7876]
_cell_length_b [8.7876]
_cell_length_c [12.6575]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [105]
_chemical_formula_structural [Li10Ge(PS6)2]
_chemical_formula_sum '[Li20 Ge2 P4 S24]'
_cell_volume [977.4502]
_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 0.2287 0.2730 0.2946 1
Li Li1 8 0.2563 0.2752 0.0367 1
Li Li2 2 0.0000 0.0000 0.4397 1
Li Li3 2 0.5000 0.5000 0.0480 1
Ge Ge4 2 0.5000 0.5000 0.3010 1
P P5 2 0.0000 0.0000 0.1861 1
P P6 2 0.0000 0.5000 0.5041 1
S S7 4 0.0000 0.1920 0.7771 1
S S8 4 0.0000 0.1953 0.0941 1
S S9 4 0.0000 0.3056 0.4121 1
S S10 4 0.1898 0.5000 0.5971 1
S S11 4 0.2900 0.5000 0.9032 1
S S12 4 0.2926 0.5000 0.1982 1
] | 2.328 | 0.03 | 0.4892 | 0.0364 |
MP | AsSe(BrF2)3 | data_[As4Se4Br12F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
Se 2.5500 1.1500 1.0133
Br 2.9600 1.1500 0.8825
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0595]
_cell_length_b [10.0482]
_cell_length_c [12.4534]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.3853]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AsSe(BrF2)3]
_chemical_formula_sum '[As4 Se4 Br12 F24]'
_cell_volume [995.0231]
_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
[
As As0 4 0.1631 0.7327 0.0777 1
Se Se1 4 0.2067 0.1714 0.6973 1
Br Br2 4 0.2345 0.1085 0.2512 1
Br Br3 4 0.3030 0.0531 0.8546 1
Br Br4 4 0.4276 0.1521 0.5990 1
F F5 4 0.0425 0.2291 0.9923 1
F F6 4 0.0909 0.5710 0.1093 1
F F7 4 0.1052 0.7037 0.6998 1
F F8 4 0.2158 0.6692 0.9547 1
F F9 4 0.2346 0.6067 0.5474 1
F F10 4 0.3660 0.6920 0.1474 1
] | 2.572 | 0.0 | 0.5121 | 0.0 |
MP | HSO3F | data_[H4S4O12F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.9755]
_cell_length_b [8.3171]
_cell_length_c [9.2166]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [HSO3F]
_chemical_formula_sum '[H4 S4 O12 F4]'
_cell_volume [458.0542]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.1848 0.6439 0.7281 1
S S1 4 0.2063 0.0394 0.4597 1
O O2 4 0.1538 0.0325 0.6132 1
O O3 4 0.2087 0.1971 0.3927 1
O O4 4 0.2259 0.6422 0.6241 1
F F5 4 0.1861 0.4721 0.5933 1
] | 3.096 | 0.58 | 0.5557 | 0.3257 |
MP | LiMn2O3 | data_[Li4Mn8O12]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2354]
_cell_length_b [5.2608]
_cell_length_c [10.1047]
_cell_angle_alpha [93.9181]
_cell_angle_beta [93.1708]
_cell_angle_gamma [116.9225]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiMn2O3]
_chemical_formula_sum '[Li4 Mn8 O12]'
_cell_volume [246.3975]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.2479 0.7499 0.2473 1
Li Li1 1 0.4174 0.5687 0.7484 1
Li Li2 1 0.5878 0.4248 0.2505 1
Li Li3 1 0.7465 0.2656 0.7513 1
Mn Mn4 1 0.0008 0.5021 0.4994 1
Mn Mn5 1 0.0811 0.9189 0.7515 1
Mn Mn6 1 0.1701 0.3338 0.9999 1
Mn Mn7 1 0.3380 0.1714 0.4988 1
Mn Mn8 1 0.4983 0.9973 0.0008 1
Mn Mn9 1 0.6636 0.8330 0.4999 1
Mn Mn10 1 0.8291 0.6585 0.0016 1
Mn Mn11 1 0.9282 0.0906 0.2471 1
O O12 1 0.0719 0.2158 0.6202 1
O O13 1 0.0933 0.6186 0.8800 1
O O14 1 0.2250 0.0341 0.1205 1
O O15 1 0.2937 0.4307 0.3781 1
O O16 1 0.3940 0.9015 0.6111 1
O O17 1 0.4569 0.2617 0.8791 1
O O18 1 0.5622 0.7262 0.1139 1
O O19 1 0.6094 0.1033 0.3872 1
O O20 1 0.7074 0.5735 0.6198 1
O O21 1 0.7713 0.9306 0.8890 1
O O22 1 0.8725 0.3940 0.1228 1
O O23 1 0.9336 0.7954 0.3817 1
] | 0.548 | 0.043 | 0.2177 | 0.0483 |
MP | C4Cl5 | data_[C64Cl80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [10.0651]
_cell_length_b [16.6862]
_cell_length_c [18.8091]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [C4Cl5]
_chemical_formula_sum '[C64 Cl80]'
_cell_volume [3158.9571]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 8 0.0714 0.1417 0.2487 1
C C1 8 0.0722 0.1769 0.1805 1
C C2 8 0.1326 0.0662 0.2611 1
C C3 8 0.1358 0.1384 0.1226 1
C C4 8 0.1543 0.0194 0.1994 1
C C5 8 0.1567 0.0548 0.1314 1
C C6 8 0.1642 0.0349 0.3363 1
C C7 8 0.1722 0.1819 0.0531 1
Cl Cl8 8 0.0178 0.7366 0.8312 1
Cl Cl9 8 0.0188 0.6889 0.1861 1
Cl Cl10 8 0.0226 0.5176 0.8711 1
Cl Cl11 8 0.0366 0.1762 0.9921 1
Cl Cl12 8 0.1636 0.5833 0.7042 1
Cl Cl13 8 0.1724 0.5072 0.5591 1
Cl Cl14 8 0.1806 0.6427 0.0126 1
Cl Cl15 8 0.1934 0.0302 0.8383 1
Cl Cl16 8 0.2093 0.1133 0.3966 1
Cl Cl17 8 0.2135 0.2144 0.5677 1
] | 2.416 | 0.148 | 0.4977 | 0.1249 |
MP | La7SmV7CrO20 | data_[La28Sm4V28Cr4O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Sm 1.1700 1.8500 1.2290
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [11.0444]
_cell_length_b [11.5071]
_cell_length_c [17.9359]
_cell_angle_alpha [71.5845]
_cell_angle_beta [72.1682]
_cell_angle_gamma [89.7881]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [La7SmV7CrO20]
_chemical_formula_sum '[La28 Sm4 V28 Cr4 O80]'
_cell_volume [2047.8860]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 1 0.0533 0.3055 0.8867 1
La La1 1 0.0574 0.3089 0.3852 1
La La2 1 0.0588 0.8033 0.3816 1
La La3 1 0.1879 0.9345 0.1209 1
La La4 1 0.1893 0.9376 0.6133 1
La La5 1 0.1909 0.4380 0.6105 1
La La6 1 0.3085 0.5620 0.8824 1
La La7 1 0.3088 0.5671 0.3789 1
La La8 1 0.3098 0.0631 0.3812 1
La La9 1 0.4366 0.6974 0.6166 1
La La10 1 0.4370 0.1927 0.6157 1
La La11 1 0.4402 0.1961 0.1153 1
La La12 1 0.4409 0.6901 0.1190 1
La La13 1 0.5533 0.3071 0.3859 1
La La14 1 0.5547 0.3068 0.8904 1
La La15 1 0.5575 0.8044 0.3813 1
La La16 1 0.5602 0.8007 0.8878 1
La La17 1 0.6860 0.9352 0.1191 1
La La18 1 0.6910 0.4378 0.6108 1
La La19 1 0.6918 0.4436 0.1088 1
La La20 1 0.6924 0.9353 0.6151 1
La La21 1 0.7997 0.0590 0.3868 1
La La22 1 0.8071 0.5685 0.3812 1
La La23 1 0.8103 0.0619 0.8844 1
La La24 1 0.9347 0.6942 0.1193 1
La La25 1 0.9380 0.1934 0.1123 1
La La26 1 0.9390 0.1941 0.6172 1
La La27 1 0.9390 0.6945 0.6185 1
Sm Sm28 1 0.0489 0.7981 0.8912 1
Sm Sm29 1 0.1971 0.4416 0.1055 1
Sm Sm30 1 0.2954 0.0627 0.8931 1
Sm Sm31 1 0.8031 0.5647 0.8866 1
V V32 1 0.1209 0.6102 0.7535 1
V V33 1 0.1339 0.1081 0.7523 1
V V34 1 0.1366 0.1120 0.2480 1
V V35 1 0.1366 0.6186 0.2458 1
V V36 1 0.2410 0.2491 0.9994 1
V V37 1 0.2450 0.2499 0.5002 1
V V38 1 0.2451 0.7500 0.5011 1
V V39 1 0.3847 0.8779 0.2471 1
V V40 1 0.3890 0.8894 0.7550 1
V V41 1 0.3914 0.3948 0.7517 1
V V42 1 0.3967 0.3825 0.2477 1
V V43 1 0.4911 0.5015 0.0002 1
V V44 1 0.4941 0.9991 0.5016 1
V V45 1 0.4943 0.4988 0.5024 1
V V46 1 0.6296 0.1189 0.2491 1
V V47 1 0.6302 0.1027 0.7545 1
V V48 1 0.6338 0.6215 0.7510 1
V V49 1 0.6345 0.6200 0.2507 1
V V50 1 0.7448 0.2494 0.4998 1
V V51 1 0.7454 0.7492 0.5011 1
V V52 1 0.7460 0.7543 0.9983 1
V V53 1 0.7471 0.2499 0.9980 1
V V54 1 0.8820 0.8829 0.2477 1
V V55 1 0.8939 0.3898 0.7512 1
V V56 1 0.8962 0.3920 0.2480 1
V V57 1 0.9005 0.8824 0.7500 1
V V58 1 0.9947 0.5000 0.5008 1
V V59 1 0.9963 0.0016 0.4984 1
Cr Cr60 1 0.2426 0.7527 0.9979 1
Cr Cr61 1 0.4923 0.0007 0.9980 1
Cr Cr62 1 0.9953 0.5022 0.9998 1
Cr Cr63 1 0.9970 0.9974 0.9988 1
O O64 1 0.0452 0.6058 0.8756 1
O O65 1 0.0534 0.1124 0.3692 1
O O66 1 0.0559 0.6015 0.3724 1
O O67 1 0.0593 0.1053 0.8753 1
O O68 1 0.0609 0.9449 0.2528 1
O O69 1 0.0824 0.4317 0.7488 1
O O70 1 0.0859 0.4281 0.2411 1
O O71 1 0.0885 0.9245 0.7572 1
O O72 1 0.1054 0.6083 0.5264 1
O O73 1 0.1066 0.1091 0.5246 1
O O74 1 0.1089 0.6127 0.0236 1
O O75 1 0.1115 0.1008 0.0232 1
O O76 1 0.1317 0.3924 0.4791 1
O O77 1 0.1337 0.8890 0.9706 1
O O78 1 0.1339 0.3981 0.9759 1
O O79 1 0.1340 0.8950 0.4743 1
O O80 1 0.1666 0.2296 0.1309 1
O O81 1 0.1753 0.7306 0.1216 1
O O82 1 0.1778 0.7259 0.6315 1
O O83 1 0.1828 0.2210 0.6319 1
O O84 1 0.2879 0.7722 0.8721 1
O O85 1 0.2947 0.2754 0.8668 1
O O86 1 0.2973 0.2756 0.3698 1
O O87 1 0.3032 0.7735 0.3723 1
O O88 1 0.3130 0.5611 0.7493 1
O O89 1 0.3172 0.5512 0.2499 1
O O90 1 0.3178 0.0586 0.2477 1
O O91 1 0.3335 0.0711 0.7570 1
O O92 1 0.3548 0.6225 0.0219 1
O O93 1 0.3569 0.1087 0.0259 1
O O94 1 0.3587 0.6080 0.5279 1
O O95 1 0.3608 0.1108 0.5230 1
O O96 1 0.3795 0.8891 0.9719 1
O O97 1 0.3818 0.3855 0.9735 1
O O98 1 0.3832 0.3893 0.4779 1
O O99 1 0.3842 0.8903 0.4766 1
O O100 1 0.4018 0.3961 0.1298 1
O O101 1 0.4183 0.8967 0.6324 1
O O102 1 0.4251 0.3892 0.6327 1
O O103 1 0.4316 0.8950 0.1210 1
O O104 1 0.5349 0.1084 0.8713 1
O O105 1 0.5536 0.6029 0.3761 1
O O106 1 0.5593 0.1069 0.3744 1
O O107 1 0.5606 0.6033 0.8699 1
O O108 1 0.5628 0.9458 0.2523 1
O O109 1 0.5769 0.9329 0.7506 1
O O110 1 0.5799 0.4363 0.2496 1
O O111 1 0.5802 0.4297 0.7496 1
O O112 1 0.6056 0.1088 0.0222 1
O O113 1 0.6056 0.6072 0.5271 1
O O114 1 0.6075 0.1059 0.5260 1
O O115 1 0.6086 0.6126 0.0247 1
O O116 1 0.6299 0.8901 0.4804 1
O O117 1 0.6321 0.3924 0.4774 1
O O118 1 0.6337 0.8991 0.9694 1
O O119 1 0.6386 0.3953 0.9751 1
O O120 1 0.6704 0.2219 0.6336 1
O O121 1 0.6807 0.7213 0.6315 1
O O122 1 0.6817 0.2278 0.1276 1
O O123 1 0.6819 0.7287 0.1267 1
O O124 1 0.7997 0.2748 0.8681 1
O O125 1 0.8021 0.7766 0.3723 1
O O126 1 0.8028 0.7727 0.8695 1
O O127 1 0.8048 0.2762 0.3660 1
O O128 1 0.8137 0.5580 0.7562 1
O O129 1 0.8173 0.5529 0.2510 1
O O130 1 0.8190 0.0587 0.7494 1
O O131 1 0.8241 0.0704 0.2486 1
O O132 1 0.8598 0.1098 0.5245 1
O O133 1 0.8603 0.6097 0.5243 1
O O134 1 0.8626 0.6133 0.0228 1
O O135 1 0.8628 0.1082 0.0229 1
O O136 1 0.8837 0.3891 0.4768 1
O O137 1 0.8847 0.8905 0.4759 1
O O138 1 0.8855 0.3938 0.9738 1
O O139 1 0.8918 0.8907 0.9691 1
O O140 1 0.9226 0.3936 0.6301 1
O O141 1 0.9256 0.3951 0.1264 1
O O142 1 0.9276 0.8955 0.6274 1
O O143 1 0.9307 0.8966 0.1222 1
] | 0.239 | 0.252 | 0.1231 | 0.1845 |
MP | Na7Mn11O24 | data_[Na7Mn11O24]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.0618]
_cell_length_b [8.7578]
_cell_length_c [10.5203]
_cell_angle_alpha [113.4921]
_cell_angle_beta [105.1494]
_cell_angle_gamma [90.0187]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na7Mn11O24]
_chemical_formula_sum '[Na7 Mn11 O24]'
_cell_volume [490.9563]
_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 2 0.0793 0.9624 0.6544 1
Na Na1 2 0.2448 0.3531 0.9814 1
Na Na2 2 0.4191 0.2816 0.3375 1
Na Na3 1 0.5000 0.0000 0.5000 1
Mn Mn4 2 0.1563 0.6738 0.8274 1
Mn Mn5 2 0.1612 0.6538 0.3160 1
Mn Mn6 2 0.3315 0.8131 0.1505 1
Mn Mn7 2 0.3434 0.3483 0.6841 1
Mn Mn8 1 0.0000 0.0000 0.0000 1
Mn Mn9 1 0.0000 0.5000 0.5000 1
Mn Mn10 1 0.5000 0.0000 0.0000 1
O O11 2 0.0305 0.2700 0.5508 1
O O12 2 0.0400 0.7650 0.9945 1
O O13 2 0.1299 0.4334 0.3315 1
O O14 2 0.1431 0.9019 0.8446 1
O O15 2 0.1538 0.4472 0.8191 1
O O16 2 0.1722 0.8570 0.2916 1
O O17 2 0.2875 0.5678 0.6630 1
O O18 2 0.3417 0.5932 0.1733 1
O O19 2 0.3492 0.0334 0.1489 1
O O20 2 0.3742 0.1498 0.7158 1
O O21 2 0.4465 0.7592 0.9755 1
O O22 2 0.4674 0.7148 0.4440 1
] | 0.609 | 0.025 | 0.233 | 0.0315 |
MP | Cs2MgP4(HO2)8 | data_[Cs2Mg1P4H8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mg 1.3100 1.5000 0.8600
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 [7.0813]
_cell_length_b [7.5292]
_cell_length_c [8.0326]
_cell_angle_alpha [83.5084]
_cell_angle_beta [68.9269]
_cell_angle_gamma [87.6912]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cs2MgP4(HO2)8]
_chemical_formula_sum '[Cs2 Mg1 P4 H8 O16]'
_cell_volume [397.0686]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.0901 0.7009 0.2793 1
Mg Mg1 1 0.5000 0.5000 0.5000 1
P P2 2 0.2211 0.8052 0.7512 1
P P3 2 0.3735 0.2512 0.2374 1
H H4 2 0.1072 0.2487 0.0891 1
H H5 2 0.2716 0.0273 0.4519 1
H H6 2 0.3704 0.1769 0.7017 1
H H7 2 0.3890 0.3020 0.8436 1
O O8 2 0.0221 0.8017 0.9215 1
O O9 2 0.2367 0.6478 0.6454 1
O O10 2 0.2571 0.9898 0.6458 1
O O11 2 0.2740 0.0628 0.3226 1
O O12 2 0.3048 0.3160 0.0825 1
O O13 2 0.3355 0.3744 0.3821 1
O O14 2 0.3844 0.7823 0.8542 1
O O15 2 0.4254 0.2912 0.7139 1
] | 5.376 | 0.0 | 0.6913 | 0.0 |
MP | Al2CuSi2O8F | data_[Al8Cu4Si8O32F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Cu 1.9000 1.3500 0.8200
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 [P2_1/c]
_cell_length_a [4.8834]
_cell_length_b [8.9982]
_cell_length_c [14.8966]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7857]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Al2CuSi2O8F]
_chemical_formula_sum '[Al8 Cu4 Si8 O32 F4]'
_cell_volume [619.7099]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.0535 0.1329 0.9532 1
Al Al1 4 0.3520 0.6326 0.9521 1
Cu Cu2 4 0.1069 0.6470 0.7495 1
Si Si3 4 0.2397 0.5593 0.1453 1
Si Si4 4 0.4440 0.5608 0.3529 1
O O5 4 0.0517 0.5333 0.8545 1
O O6 4 0.0829 0.7447 0.9779 1
O O7 4 0.1599 0.0366 0.8561 1
O O8 4 0.1773 0.7425 0.1466 1
O O9 4 0.2594 0.0179 0.0605 1
O O10 4 0.3670 0.5090 0.0605 1
O O11 4 0.3721 0.7413 0.3514 1
O O12 4 0.4876 0.5246 0.2494 1
F F13 4 0.3647 0.2457 0.4663 1
] | 0.302 | 0.098 | 0.1454 | 0.0914 |
MP | CaZn2H12(BrO)6 | data_[Ca4Zn8H48Br24O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.3477]
_cell_length_b [11.0051]
_cell_length_c [14.1167]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.4218]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaZn2H12(BrO)6]
_chemical_formula_sum '[Ca4 Zn8 H48 Br24 O24]'
_cell_volume [1930.3852]
_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 0.0707 0.5000 0.7232 1
Zn Zn1 4 0.0422 0.0000 0.3129 1
Zn Zn2 4 0.2225 0.0000 0.8396 1
H H3 8 0.0171 0.3383 0.1507 1
H H4 8 0.0608 0.2653 0.6136 1
H H5 8 0.1070 0.3346 0.9040 1
H H6 8 0.1628 0.4288 0.3990 1
H H7 8 0.1730 0.3190 0.6207 1
H H8 8 0.1971 0.0716 0.1521 1
Br Br9 8 0.1407 0.1811 0.3813 1
Br Br10 8 0.1745 0.3180 0.1020 1
Br Br11 4 0.0535 0.0000 0.8758 1
Br Br12 4 0.1290 0.0000 0.6497 1
O O13 8 0.0506 0.3548 0.8387 1
O O14 8 0.1025 0.3402 0.6237 1
O O15 4 0.1160 0.5000 0.3803 1
O O16 4 0.2429 0.0000 0.1748 1
] | 3.792 | 0.008 | 0.6047 | 0.0128 |
MP | Li4Ti7O16 | data_[Li8Ti14O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [8.4717]
_cell_length_b [11.7965]
_cell_length_c [5.9939]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Li4Ti7O16]
_chemical_formula_sum '[Li8 Ti14 O32]'
_cell_volume [599.0090]
_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 0.1156 0.3729 0.0000 1
Li Li1 4 0.1229 0.8714 0.0000 1
Ti Ti2 8 0.2380 0.1184 0.2608 1
Ti Ti3 4 0.0143 0.7588 0.5000 1
Ti Ti4 2 0.0000 0.5000 0.5000 1
O O5 8 0.0141 0.6235 0.2825 1
O O6 8 0.0207 0.1392 0.2585 1
O O7 4 0.2344 0.7403 0.5000 1
O O8 4 0.2390 0.5111 0.5000 1
O O9 4 0.2392 0.2345 0.5000 1
O O10 4 0.2407 0.5169 0.0000 1
] | 2.918 | 0.012 | 0.5417 | 0.0176 |
MP | Ba3Er2MoO9 | data_[Ba12Er8Mo4O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Er 1.2400 1.7500 1.0300
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.5136]
_cell_length_b [6.0496]
_cell_length_c [14.8426]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2795]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba3Er2MoO9]
_chemical_formula_sum '[Ba12 Er8 Mo4 O36]'
_cell_volume [944.0235]
_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 0.1667 0.4987 0.9125 1
Ba Ba1 4 0.0000 0.0024 0.2500 1
Er Er2 8 0.1668 0.4997 0.1672 1
Mo Mo3 4 0.0000 0.0000 0.0000 1
O O4 8 0.0683 0.2545 0.0665 1
O O5 8 0.0850 0.2052 0.5833 1
O O6 8 0.1535 0.0005 0.4249 1
O O7 8 0.2397 0.2189 0.2396 1
O O8 4 0.0000 0.4989 0.7500 1
] | 2.063 | 0.0 | 0.462 | 0.0 |
MP | SrP3H10C3NO9 | data_[Sr4P12H40C12N4O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
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 [8.2020]
_cell_length_b [14.0463]
_cell_length_c [11.0489]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.8765]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SrP3H10C3NO9]
_chemical_formula_sum '[Sr4 P12 H40 C12 N4 O36]'
_cell_volume [1114.6427]
_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 0.4378 0.6512 0.9239 1
P P1 4 0.1633 0.6742 0.1212 1
P P2 4 0.2172 0.0403 0.2423 1
P P3 4 0.3596 0.1408 0.8153 1
H H4 4 0.0243 0.6556 0.3089 1
H H5 4 0.0254 0.0314 0.4121 1
H H6 4 0.0402 0.1086 0.7574 1
H H7 4 0.0836 0.5763 0.4496 1
H H8 4 0.1334 0.2038 0.5119 1
H H9 4 0.1951 0.0860 0.9353 1
H H10 4 0.2105 0.5036 0.1340 1
H H11 4 0.2903 0.5594 0.3681 1
H H12 4 0.3383 0.1789 0.2447 1
H H13 4 0.3714 0.5675 0.6272 1
C C14 4 0.0267 0.5804 0.3371 1
C C15 4 0.1204 0.5506 0.1553 1
C C16 4 0.1735 0.0761 0.8299 1
N N17 4 0.1613 0.5301 0.3012 1
O O18 4 0.0298 0.2287 0.4245 1
O O19 4 0.2024 0.6670 0.0013 1
O O20 4 0.2311 0.5545 0.6804 1
O O21 4 0.3023 0.1196 0.1859 1
O O22 4 0.3062 0.7166 0.2568 1
O O23 4 0.3086 0.0389 0.3984 1
O O24 4 0.3259 0.1403 0.6668 1
O O25 4 0.3685 0.2393 0.8743 1
O O26 4 0.4616 0.5783 0.5880 1
] | 5.553 | 0.116 | 0.6995 | 0.104 |
MP | SmSnF7 | data_[Sm4Sn4F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Sn 1.9600 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.1580]
_cell_length_b [5.7496]
_cell_length_c [12.3093]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.7618]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SmSnF7]
_chemical_formula_sum '[Sm4 Sn4 F28]'
_cell_volume [573.5363]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.1877 0.7420 0.7654 1
Sn Sn1 4 0.2729 0.2440 0.5430 1
F F2 4 0.0272 0.2402 0.4465 1
F F3 4 0.0301 0.0811 0.2333 1
F F4 4 0.2557 0.0437 0.6703 1
F F5 4 0.2695 0.5194 0.6413 1
F F6 4 0.2831 0.5451 0.9548 1
F F7 4 0.2915 0.0477 0.9199 1
F F8 4 0.4819 0.7314 0.8597 1
] | 4.97 | 0.0 | 0.6716 | 0.0 |
MP | Fe6O5F7 | data_[Fe12O10F14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [8.9830]
_cell_length_b [6.9521]
_cell_length_c [7.2968]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.9771]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Fe6O5F7]
_chemical_formula_sum '[Fe12 O10 F14]'
_cell_volume [422.5762]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.1423 0.8420 0.6591 1
Fe Fe1 4 0.1678 0.8368 0.1428 1
Fe Fe2 2 0.0000 0.3112 0.5000 1
Fe Fe3 2 0.0000 0.3332 0.0000 1
O O4 4 0.0543 0.8349 0.8636 1
O O5 4 0.1005 0.3330 0.8005 1
O O6 2 0.0000 0.0391 0.5000 1
F F7 4 0.1667 0.5285 0.1681 1
F F8 4 0.1711 0.1443 0.1708 1
F F9 4 0.2379 0.3314 0.5374 1
F F10 2 0.0000 0.6144 0.5000 1
] | 0.954 | 0.118 | 0.3064 | 0.1053 |
MP | MgVBiO5 | data_[Mg4V4Bi4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
V 1.6300 1.3500 0.7775
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4016]
_cell_length_b [11.7109]
_cell_length_c [8.0045]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.7466]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MgVBiO5]
_chemical_formula_sum '[Mg4 V4 Bi4 O20]'
_cell_volume [466.9668]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.4496 0.0786 0.8233 1
V V1 4 0.1866 0.6484 0.9711 1
Bi Bi2 4 0.0586 0.0955 0.1756 1
O O3 4 0.1513 0.1750 0.6371 1
O O4 4 0.2412 0.0269 0.9855 1
O O5 4 0.2477 0.5720 0.1717 1
O O6 4 0.2967 0.5682 0.8261 1
O O7 4 0.3247 0.7142 0.5156 1
] | 3.187 | 0.0 | 0.5626 | 0.0 |
MP | La26B8O51 | data_[La26B8O51]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.9559]
_cell_length_b [13.0075]
_cell_length_c [14.7088]
_cell_angle_alpha [90.0687]
_cell_angle_beta [99.3627]
_cell_angle_gamma [90.3122]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [La26B8O51]
_chemical_formula_sum '[La26 B8 O51]'
_cell_volume [1313.0790]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 1 0.0005 0.9994 0.9989 1
La La1 1 0.0594 0.7846 0.1996 1
La La2 1 0.0634 0.7114 0.7024 1
La La3 1 0.1512 0.6910 0.9700 1
La La4 1 0.1560 0.8093 0.4706 1
La La5 1 0.2317 0.5008 0.1677 1
La La6 1 0.2385 0.0004 0.6679 1
La La7 1 0.2906 0.1172 0.4381 1
La La8 1 0.3228 0.3884 0.9407 1
La La9 1 0.3733 0.2008 0.1545 1
La La10 1 0.3768 0.3008 0.6631 1
La La11 1 0.4818 0.3888 0.4124 1
La La12 1 0.4842 0.1102 0.9131 1
La La13 1 0.5133 0.8886 0.0847 1
La La14 1 0.5145 0.6064 0.5867 1
La La15 1 0.6252 0.6977 0.3404 1
La La16 1 0.6261 0.8010 0.8444 1
La La17 1 0.6765 0.6116 0.0586 1
La La18 1 0.6837 0.8752 0.5690 1
La La19 1 0.7686 0.4997 0.8324 1
La La20 1 0.7755 0.9897 0.3158 1
La La21 1 0.8480 0.3089 0.0289 1
La La22 1 0.8554 0.2062 0.5370 1
La La23 1 0.9345 0.2895 0.2971 1
La La24 1 0.9449 0.2124 0.8008 1
La La25 1 1.0000 0.5024 0.4992 1
B B26 1 0.1375 0.9033 0.8365 1
B B27 1 0.1382 0.5975 0.3379 1
B B28 1 0.3287 0.5512 0.7890 1
B B29 1 0.3340 0.9488 0.2946 1
B B30 1 0.6692 0.0513 0.7072 1
B B31 1 0.6711 0.4491 0.2111 1
B B32 1 0.8624 0.4047 0.6626 1
B B33 1 0.8633 0.0990 0.1613 1
O O34 1 0.0107 0.1500 0.1298 1
O O35 1 0.0111 0.3524 0.6300 1
O O36 1 0.0283 0.6368 0.1066 1
O O37 1 0.0382 0.8633 0.6059 1
O O38 1 0.1543 0.9332 0.3248 1
O O39 1 0.1563 0.4914 0.3481 1
O O40 1 0.1570 0.0099 0.8459 1
O O41 1 0.1580 0.5694 0.8256 1
O O42 1 0.1638 0.8451 0.0684 1
O O43 1 0.1646 0.6554 0.5692 1
O O44 1 0.1858 0.1573 0.5891 1
O O45 1 0.1878 0.3443 0.0897 1
O O46 1 0.2599 0.2599 0.3250 1
O O47 1 0.2661 0.8496 0.7908 1
O O48 1 0.2680 0.6513 0.2924 1
O O49 1 0.2738 0.2378 0.8192 1
O O50 1 0.3369 0.5454 0.0332 1
O O51 1 0.3424 0.0543 0.0489 1
O O52 1 0.3447 0.4423 0.5477 1
O O53 1 0.3599 0.9616 0.5293 1
O O54 1 0.4055 0.4529 0.7852 1
O O55 1 0.4269 0.0448 0.3031 1
O O56 1 0.4273 0.6330 0.7568 1
O O57 1 0.4274 0.8689 0.2582 1
O O58 1 0.4849 0.7492 0.4836 1
O O59 1 0.4858 0.7489 0.9814 1
O O60 1 0.5137 0.2507 0.0187 1
O O61 1 0.5202 0.2385 0.5130 1
O O62 1 0.5720 0.3671 0.2436 1
O O63 1 0.5734 0.1325 0.7411 1
O O64 1 0.5947 0.9525 0.7144 1
O O65 1 0.5950 0.5472 0.2144 1
O O66 1 0.6574 0.5531 0.4509 1
O O67 1 0.6582 0.9459 0.9526 1
O O68 1 0.6632 0.4547 0.9669 1
O O69 1 0.7283 0.7655 0.1826 1
O O70 1 0.7293 0.7393 0.6746 1
O O71 1 0.7340 0.3476 0.7063 1
O O72 1 0.7346 0.1514 0.2081 1
O O73 1 0.8080 0.8552 0.4142 1
O O74 1 0.8121 0.6553 0.9103 1
O O75 1 0.8322 0.0693 0.6643 1
O O76 1 0.8361 0.1545 0.9311 1
O O77 1 0.8388 0.3462 0.4313 1
O O78 1 0.8421 0.4299 0.1751 1
O O79 1 0.8427 0.5101 0.6528 1
O O80 1 0.8429 0.9916 0.1537 1
O O81 1 0.9376 0.1281 0.4003 1
O O82 1 0.9705 0.3619 0.8925 1
O O83 1 0.9905 0.8503 0.8693 1
O O84 1 0.9913 0.6514 0.3701 1
] | 3.484 | 0.0 | 0.5841 | 0.0 |
MP | Na3Ca3AlAs4 | data_[Na6Ca6Al2As8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [9.4751]
_cell_length_b [9.4751]
_cell_length_c [7.2328]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Na3Ca3AlAs4]
_chemical_formula_sum '[Na6 Ca6 Al2 As8]'
_cell_volume [562.3446]
_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 6 0.1374 0.2748 0.1729 1
Ca Ca1 6 0.0506 0.5253 0.5005 1
Al Al2 2 0.3333 0.6667 0.8782 1
As As3 6 0.1902 0.3804 0.7713 1
As As4 2 0.3333 0.6667 0.2285 1
] | 0.943 | 0.0 | 0.3043 | 0.0 |
MP | Ba2AgHg | data_[Ba4Ag2Hg2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ag 1.9300 1.6000 1.0867
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [13.4989]
_cell_length_b [14.0935]
_cell_length_c [19.0826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ba2AgHg]
_chemical_formula_sum '[Ba4 Ag2 Hg2]'
_cell_volume [3630.4135]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.2355 0.0000 1
Ag Ag1 2 0.0000 0.0000 0.0000 1
Hg Hg2 2 0.0000 0.5000 0.0000 1
] | 0.176 | 1.346 | 0.0985 | 0.536 |
MP | Na2Zn(GeS3)2 | data_[Na8Zn4Ge8S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [7.4102]
_cell_length_b [12.5514]
_cell_length_c [11.6534]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.7704]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Na2Zn(GeS3)2]
_chemical_formula_sum '[Na8 Zn4 Ge8 S24]'
_cell_volume [1064.7718]
_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 0.3420 0.0100 0.3871 1
Na Na1 4 0.4481 0.3001 0.0195 1
Zn Zn2 4 0.0076 0.2560 0.1834 1
Ge Ge3 4 0.2125 0.4766 0.6565 1
Ge Ge4 4 0.3842 0.3583 0.4067 1
S S5 4 0.1363 0.1681 0.0364 1
S S6 4 0.2007 0.2193 0.3650 1
S S7 4 0.2139 0.3083 0.7055 1
S S8 4 0.2337 0.4977 0.9653 1
S S9 4 0.4508 0.0587 0.6644 1
S S10 4 0.4692 0.4307 0.2454 1
] | 2.266 | 0.0 | 0.4831 | 0.0 |
MP | CaMg14ZnO16 | data_[Ca1Mg14Zn1O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
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 [8.5979]
_cell_length_b [8.5979]
_cell_length_c [4.3247]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CaMg14ZnO16]
_chemical_formula_sum '[Ca1 Mg14 Zn1 O16]'
_cell_volume [319.7001]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0000 0.0000 0.0000 1
Mg Mg1 4 0.0000 0.2557 0.5000 1
Mg Mg2 4 0.2505 0.5000 0.5000 1
Mg Mg3 4 0.2531 0.2531 0.0000 1
Mg Mg4 2 0.0000 0.5000 0.0000 1
Zn Zn5 1 0.5000 0.5000 0.0000 1
O O6 4 0.0000 0.2633 0.0000 1
O O7 4 0.2489 0.5000 0.0000 1
O O8 4 0.2501 0.2501 0.5000 1
O O9 2 0.0000 0.5000 0.5000 1
O O10 1 0.0000 0.0000 0.5000 1
O O11 1 0.5000 0.5000 0.5000 1
] | 3.523 | 0.04 | 0.5868 | 0.0456 |
MP | Hg2SeO3 | data_[Hg16Se8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [10.9102]
_cell_length_b [12.1016]
_cell_length_c [8.1795]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Hg2SeO3]
_chemical_formula_sum '[Hg16 Se8 O24]'
_cell_volume [1079.9453]
_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
[
Hg Hg0 16 0.1688 0.3925 0.2441 1
Se Se1 8 0.0379 0.2012 0.0000 1
O O2 16 0.1369 0.2170 0.1673 1
O O3 8 0.0367 0.3249 0.5000 1
] | 2.329 | 0.0 | 0.4893 | 0.0 |
MP | CoBi6(SO8)2 | data_[Co2Bi12S4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [15.5722]
_cell_length_b [5.6856]
_cell_length_c [11.3729]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.3408]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [CoBi6(SO8)2]
_chemical_formula_sum '[Co2 Bi12 S4 O32]'
_cell_volume [755.9879]
_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
[
Co Co0 2 0.0000 0.8983 0.0000 1
Bi Bi1 4 0.0214 0.8724 0.6923 1
Bi Bi2 4 0.1540 0.3754 0.6477 1
Bi Bi3 4 0.1605 0.4546 0.9919 1
S S4 4 0.1520 0.3223 0.2865 1
O O5 4 0.0705 0.3489 0.3135 1
O O6 4 0.0853 0.8006 0.9401 1
O O7 4 0.1236 0.0981 0.1950 1
O O8 4 0.1358 0.5261 0.1892 1
O O9 4 0.1659 0.6110 0.8143 1
O O10 4 0.1715 0.1157 0.8189 1
O O11 4 0.2281 0.8075 0.5663 1
O O12 2 0.0000 0.1397 0.5000 1
O O13 2 0.0000 0.6202 0.5000 1
] | 2.35 | 0.0 | 0.4914 | 0.0 |
MP | CrRu(NF)6 | data_[Cr4Ru4N24F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Ru 2.2000 1.3000 0.6610
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [9.6233]
_cell_length_b [9.6233]
_cell_length_c [9.6233]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [CrRu(NF)6]
_chemical_formula_sum '[Cr4 Ru4 N24 F24]'
_cell_volume [891.2064]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 4 0.0000 0.0000 0.5000 1
Ru Ru1 4 0.0000 0.0000 0.0000 1
N N2 24 0.0624 0.6152 0.3452 1
F F3 24 0.0627 0.1200 0.6287 1
] | 0.149 | 1.877 | 0.087 | 0.6364 |
MP | MnP2H12(CO2)4 | data_[Mn4P8H48C16O32]
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
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.0517]
_cell_length_b [10.6827]
_cell_length_c [11.0017]
_cell_angle_alpha [88.0329]
_cell_angle_beta [80.8551]
_cell_angle_gamma [87.2016]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MnP2H12(CO2)4]
_chemical_formula_sum '[Mn4 P8 H48 C16 O32]'
_cell_volume [1164.5256]
_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 2 0.1226 0.6494 0.9447 1
Mn Mn1 2 0.1435 0.1522 0.9338 1
P P2 2 0.1530 0.9061 0.1336 1
P P3 2 0.1980 0.3908 0.1042 1
P P4 2 0.2256 0.4090 0.7517 1
P P5 2 0.2632 0.8893 0.7535 1
H H6 2 0.0237 0.7264 0.3324 1
H H7 2 0.0582 0.2305 0.3007 1
H H8 2 0.0747 0.5651 0.5942 1
H H9 2 0.1199 0.0270 0.5062 1
H H10 2 0.1201 0.7902 0.4383 1
H H11 2 0.1574 0.2784 0.4125 1
H H12 2 0.1752 0.5119 0.4537 1
H H13 2 0.1899 0.1038 0.6233 1
H H14 2 0.2042 0.7181 0.3000 1
H H15 2 0.2352 0.1923 0.2804 1
H H16 2 0.2496 0.5974 0.5620 1
H H17 2 0.2976 0.0171 0.5065 1
H H18 2 0.3873 0.9299 0.2515 1
H H19 2 0.4082 0.0212 0.1107 1
H H20 2 0.4143 0.8118 0.5152 1
H H21 2 0.4223 0.5488 0.2796 1
H H22 2 0.4275 0.1988 0.4304 1
H H23 2 0.4415 0.6990 0.6347 1
H H24 2 0.4635 0.7288 0.9681 1
H H25 2 0.4645 0.3220 0.1820 1
H H26 2 0.4862 0.4325 0.0552 1
H H27 2 0.4948 0.1228 0.8774 1
H H28 2 0.4975 0.3039 0.7324 1
H H29 2 0.4994 0.5992 0.4043 1
C C30 2 0.1154 0.7749 0.3410 1
C C31 2 0.1565 0.2631 0.3146 1
C C32 2 0.1745 0.5287 0.5515 1
C C33 2 0.1981 0.0213 0.5652 1
C C34 2 0.4072 0.9256 0.1506 1
C C35 2 0.4621 0.3358 0.0832 1
C C36 2 0.4635 0.7939 0.5969 1
C C37 2 0.4931 0.4010 0.6965 1
O O38 2 0.0726 0.8135 0.0746 1
O O39 2 0.0894 0.3184 0.0581 1
O O40 2 0.1133 0.8979 0.2809 1
O O41 2 0.1239 0.4993 0.8215 1
O O42 2 0.1369 0.0427 0.0987 1
O O43 2 0.1798 0.9071 0.6395 1
O O44 2 0.1826 0.3833 0.2516 1
O O45 2 0.2061 0.4091 0.6084 1
O O46 2 0.2108 0.5276 0.0683 1
O O47 2 0.2291 0.2725 0.7908 1
O O48 2 0.2298 0.7624 0.8103 1
O O49 2 0.2450 0.0021 0.8333 1
O O50 2 0.3068 0.8537 0.1061 1
O O51 2 0.3314 0.3068 0.0547 1
O O52 2 0.3711 0.4673 0.7508 1
O O53 2 0.4195 0.8874 0.6879 1
] | 4.703 | 0.133 | 0.6578 | 0.1153 |
MP | Li3Cu2F8 | data_[Li6Cu4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.9131]
_cell_length_b [5.1753]
_cell_length_c [9.6410]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.6159]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li3Cu2F8]
_chemical_formula_sum '[Li6 Cu4 F16]'
_cell_volume [294.0746]
_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 0.1551 0.0034 0.2473 1
Li Li1 2 0.5000 0.0000 0.0000 1
Cu Cu2 4 0.3622 0.5062 0.1310 1
F F3 4 0.0975 0.1541 0.6868 1
F F4 4 0.2218 0.6756 0.5803 1
F F5 4 0.3536 0.1487 0.4315 1
F F6 4 0.4591 0.6911 0.3174 1
] | 0.0 | 0.028 | 0.0 | 0.0345 |
MP | As3Ir | data_[As24Ir8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Im-3]
_cell_length_a [8.5960]
_cell_length_b [8.5960]
_cell_length_c [8.5960]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [204]
_chemical_formula_structural [As3Ir]
_chemical_formula_sum '[As24 Ir8]'
_cell_volume [635.1698]
_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
[
As As0 24 0.0000 0.1458 0.3479 1
Ir Ir1 8 0.2500 0.2500 0.2500 1
] | 0.027 | 0.0 | 0.0232 | 0.0 |
MP | AlPO4 | data_[Al2P2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [5.8291]
_cell_length_b [6.2931]
_cell_length_c [2.7080]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [AlPO4]
_chemical_formula_sum '[Al2 P2 O8]'
_cell_volume [99.3364]
_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 0.0000 1
P P1 2 0.0000 0.5000 0.5000 1
O O2 4 0.0000 0.3194 0.0000 1
O O3 4 0.2114 0.0000 0.5000 1
] | 2.948 | 0.367 | 0.5441 | 0.2402 |
MP | Li2Fe3F8 | data_[Li8Fe12F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [6.3684]
_cell_length_b [11.9897]
_cell_length_c [8.6336]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Li2Fe3F8]
_chemical_formula_sum '[Li8 Fe12 F32]'
_cell_volume [659.2129]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0000 0.1211 0.3866 1
Fe Fe1 8 0.2500 0.1406 0.7500 1
Fe Fe2 4 0.0000 0.0000 0.0000 1
F F3 16 0.2494 0.1145 0.9838 1
F F4 8 0.0000 0.0099 0.7545 1
F F5 8 0.0000 0.2491 0.2598 1
] | 3.396 | 0.034 | 0.5779 | 0.0402 |
MP | Sr2VAs2O9 | data_[Sr8V4As8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
V 1.6300 1.3500 0.7775
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [7.6206]
_cell_length_b [16.5494]
_cell_length_c [7.0111]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.4586]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Sr2VAs2O9]
_chemical_formula_sum '[Sr8 V4 As8 O36]'
_cell_volume [762.1911]
_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 0.0011 0.0443 0.2513 1
Sr Sr1 4 0.4990 0.1240 0.2500 1
V V2 4 0.2765 0.7457 0.0250 1
As As3 4 0.0006 0.8380 0.2500 1
As As4 4 0.0008 0.4226 0.2508 1
O O5 4 0.0013 0.2129 0.2457 1
O O6 4 0.1151 0.1008 0.9779 1
O O7 4 0.1340 0.3615 0.4849 1
O O8 4 0.1662 0.2294 0.7316 1
O O9 4 0.1729 0.4803 0.2286 1
O O10 4 0.3278 0.0198 0.7712 1
O O11 4 0.3341 0.2721 0.2731 1
O O12 4 0.3661 0.1395 0.5187 1
O O13 4 0.3853 0.3986 0.0211 1
] | 1.858 | 0.01 | 0.439 | 0.0152 |
MP | TlSO3F | data_[Tl4S4O12F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.4340]
_cell_length_b [5.7100]
_cell_length_c [14.0294]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TlSO3F]
_chemical_formula_sum '[Tl4 S4 O12 F4]'
_cell_volume [435.3014]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.0426 0.7500 0.1332 1
S S1 4 0.0793 0.2500 0.3721 1
O O2 8 0.0119 0.0338 0.3238 1
O O3 4 0.1770 0.7500 0.9158 1
F F4 4 0.1044 0.7500 0.5348 1
] | 4.454 | 0.0 | 0.6443 | 0.0 |
MP | Mg12Fe4C2O47 | data_[Mg12Fe4C2O47]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Fe 1.8300 1.4000 0.8525
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.9015]
_cell_length_b [10.2804]
_cell_length_c [10.5373]
_cell_angle_alpha [76.0580]
_cell_angle_beta [78.8941]
_cell_angle_gamma [80.3534]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mg12Fe4C2O47]
_chemical_formula_sum '[Mg12 Fe4 C2 O47]'
_cell_volume [1013.1997]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 1 0.2117 0.7150 0.9671 1
Mg Mg1 1 0.2183 0.9746 0.7207 1
Mg Mg2 1 0.2250 0.4660 0.2392 1
Mg Mg3 1 0.2468 0.2469 0.4724 1
Mg Mg4 1 0.4684 0.2354 0.2478 1
Mg Mg5 1 0.4944 0.7197 0.7257 1
Mg Mg6 1 0.7200 0.9848 0.2094 1
Mg Mg7 1 0.7226 0.4820 0.7317 1
Mg Mg8 1 0.7233 0.2076 0.9873 1
Mg Mg9 1 0.7279 0.7311 0.4899 1
Mg Mg10 1 0.9829 0.7203 0.2165 1
Mg Mg11 1 0.9970 0.2272 0.7303 1
Fe Fe12 1 0.0076 0.0060 0.0072 1
Fe Fe13 1 0.4941 0.4896 0.9473 1
Fe Fe14 1 0.5022 0.9441 0.5018 1
Fe Fe15 1 0.9409 0.5005 0.5045 1
C C16 1 0.1568 0.1637 0.1553 1
C C17 1 0.8541 0.8548 0.8564 1
O O18 1 0.1018 0.4200 0.4253 1
O O19 1 0.1139 0.8929 0.8933 1
O O20 1 0.1265 0.9334 0.1439 1
O O21 1 0.1272 0.1504 0.9317 1
O O22 1 0.1428 0.6299 0.1388 1
O O23 1 0.1457 0.0340 0.2156 1
O O24 1 0.1478 0.2248 0.0286 1
O O25 1 0.1585 0.1514 0.6385 1
O O26 1 0.1656 0.4292 0.7349 1
O O27 1 0.1679 0.7285 0.4389 1
O O28 1 0.1784 0.2363 0.2263 1
O O29 1 0.2723 0.4835 0.6938 1
O O30 1 0.2769 0.7110 0.4845 1
O O31 1 0.3586 0.6137 0.8701 1
O O32 1 0.3628 0.8674 0.6298 1
O O33 1 0.3766 0.3786 0.3411 1
O O34 1 0.4038 0.4066 0.1103 1
O O35 1 0.4103 0.8909 0.8935 1
O O36 1 0.4153 0.1067 0.4238 1
O O37 1 0.4263 0.1795 0.7424 1
O O38 1 0.4625 0.6967 0.2607 1
O O39 1 0.4654 0.7128 0.1404 1
O O40 1 0.4752 0.9506 0.9458 1
O O41 1 0.5136 0.2573 0.6911 1
O O42 1 0.6001 0.1359 0.1385 1
O O43 1 0.6018 0.5984 0.6049 1
O O44 1 0.6171 0.3547 0.8816 1
O O45 1 0.6182 0.6058 0.8656 1
O O46 1 0.6233 0.8609 0.6135 1
O O47 1 0.6267 0.8797 0.3665 1
O O48 1 0.6982 0.4890 0.2446 1
O O49 1 0.7066 0.4393 0.1474 1
O O50 1 0.7152 0.2709 0.4693 1
O O51 1 0.7176 0.1686 0.4267 1
O O52 1 0.8377 0.7937 0.9884 1
O O53 1 0.8402 0.9900 0.7994 1
O O54 1 0.8590 0.6121 0.6154 1
O O55 1 0.8632 0.7797 0.7816 1
O O56 1 0.8648 0.8661 0.0887 1
O O57 1 0.8712 0.0900 0.8706 1
O O58 1 0.8719 0.6318 0.3689 1
O O59 1 0.8721 0.3608 0.6369 1
O O60 1 0.8742 0.1049 0.1079 1
O O61 1 0.8996 0.3746 0.9017 1
O O62 1 0.9139 0.9143 0.4068 1
O O63 1 0.9488 0.4481 0.9541 1
O O64 1 0.9683 0.9751 0.4670 1
] | 0.244 | 0.495 | 0.125 | 0.2938 |
MP | ScMn3(BiO3)4 | data_[Sc2Mn6Bi8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Mn 1.5500 1.4000 0.6483
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [9.7125]
_cell_length_b [5.7895]
_cell_length_c [9.9467]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2311]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [ScMn3(BiO3)4]
_chemical_formula_sum '[Sc2 Mn6 Bi8 O24]'
_cell_volume [528.0965]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 2 0.0000 0.7752 0.0000 1
Mn Mn1 4 0.2446 0.7511 0.7514 1
Mn Mn2 2 0.0000 0.2098 0.5000 1
Bi Bi3 4 0.1313 0.2153 0.8695 1
Bi Bi4 4 0.1421 0.7873 0.3779 1
O O5 4 0.0848 0.8280 0.8291 1
O O6 4 0.1037 0.1713 0.3329 1
O O7 4 0.1421 0.4294 0.6201 1
O O8 4 0.1458 0.9540 0.5861 1
O O9 4 0.1570 0.0548 0.0853 1
O O10 4 0.1584 0.5665 0.1292 1
] | 0.796 | 0.033 | 0.2751 | 0.0392 |
MP | Zr2(SO6)3 | data_[Zr8S12O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.7916]
_cell_length_b [6.5065]
_cell_length_c [15.4210]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.8248]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Zr2(SO6)3]
_chemical_formula_sum '[Zr8 S12 O72]'
_cell_volume [1378.9022]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 8 0.1091 0.0051 0.0797 1
S S1 8 0.2107 0.4869 0.5694 1
S S2 4 0.0000 0.2689 0.7500 1
O O3 8 0.0089 0.1657 0.3639 1
O O4 8 0.0401 0.0866 0.9564 1
O O5 8 0.0572 0.4005 0.8126 1
O O6 8 0.0675 0.1313 0.7048 1
O O7 8 0.1400 0.3132 0.5533 1
O O8 8 0.1483 0.3339 0.0935 1
O O9 8 0.2140 0.0554 0.3621 1
O O10 8 0.2329 0.0470 0.1858 1
O O11 8 0.2482 0.0326 0.0152 1
] | 0.041 | 0.401 | 0.0323 | 0.2552 |
MP | Li2Mn2OF6 | data_[Li8Mn8O4F24]
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
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.8508]
_cell_length_b [9.9288]
_cell_length_c [5.4940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.2239]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2Mn2OF6]
_chemical_formula_sum '[Li8 Mn8 O4 F24]'
_cell_volume [533.0862]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1646 0.3585 0.9384 1
Mn Mn1 8 0.1177 0.1268 0.4888 1
O O2 4 0.0000 0.0255 0.2500 1
F F3 8 0.0082 0.2617 0.9991 1
F F4 8 0.2316 0.4773 0.5772 1
F F5 8 0.2371 0.2227 0.7390 1
] | 1.528 | 0.085 | 0.3975 | 0.082 |
MP | Bi2MoO6 | data_[Bi32Mo16O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [17.4892]
_cell_length_b [22.8553]
_cell_length_c [5.6560]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5326]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Bi2MoO6]
_chemical_formula_sum '[Bi32 Mo16 O96]'
_cell_volume [2260.7115]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 4 0.0889 0.0643 0.9996 1
Bi Bi1 4 0.0934 0.6950 0.5193 1
Bi Bi2 4 0.2570 0.6885 0.9415 1
Bi Bi3 4 0.2581 0.1953 0.0004 1
Bi Bi4 4 0.2599 0.5701 0.5018 1
Bi Bi5 4 0.4096 0.6915 0.4354 1
Bi Bi6 4 0.4103 0.5701 0.0048 1
Bi Bi7 4 0.4268 0.1939 0.4743 1
Mo Mo8 4 0.0825 0.5559 0.9937 1
Mo Mo9 4 0.0843 0.1832 0.4849 1
Mo Mo10 4 0.2331 0.0610 0.4927 1
Mo Mo11 4 0.4168 0.0675 0.0025 1
O O12 4 0.0113 0.2272 0.6108 1
O O13 4 0.0235 0.6006 0.8074 1
O O14 4 0.0278 0.5219 0.2326 1
O O15 4 0.0408 0.1433 0.2404 1
O O16 4 0.1275 0.1391 0.7205 1
O O17 4 0.1332 0.5076 0.7861 1
O O18 4 0.1502 0.6036 0.1297 1
O O19 4 0.1529 0.7440 0.2511 1
O O20 4 0.1607 0.2286 0.3729 1
O O21 4 0.1806 0.0263 0.7408 1
O O22 4 0.1874 0.1001 0.2365 1
O O23 4 0.1975 0.6483 0.6080 1
O O24 4 0.2921 0.1152 0.6211 1
O O25 4 0.2952 0.0071 0.3750 1
O O26 4 0.3208 0.2483 0.7462 1
O O27 4 0.3261 0.6178 0.2452 1
O O28 4 0.3316 0.7498 0.2344 1
O O29 4 0.3369 0.6168 0.7472 1
O O30 4 0.3616 0.1331 0.0893 1
O O31 4 0.3640 0.0079 0.8752 1
O O32 4 0.4603 0.6530 0.1024 1
O O33 4 0.4644 0.0397 0.2575 1
O O34 4 0.4876 0.2488 0.7279 1
O O35 4 0.4886 0.0931 0.8020 1
] | 2.59 | 0.004 | 0.5137 | 0.0073 |
MP | CuCl | data_[Cu3Cl3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.8343]
_cell_length_b [3.8343]
_cell_length_c [9.2057]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [CuCl]
_chemical_formula_sum '[Cu3 Cl3]'
_cell_volume [117.2095]
_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
[
Cu Cu0 3 0.0000 0.0000 0.9873 1
Cl Cl1 3 0.0000 0.0000 0.2457 1
] | 0.557 | 0.005 | 0.22 | 0.0088 |
MP | HC | data_[H16C16]
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
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.0004]
_cell_length_b [10.6302]
_cell_length_c [4.8619]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.2892]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [HC]
_chemical_formula_sum '[H16 C16]'
_cell_volume [297.6692]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.1319 0.4173 0.8369 1
H H1 8 0.1610 0.2021 0.7264 1
C C2 8 0.0897 0.8871 0.6279 1
C C3 4 0.1194 0.5000 0.9683 1
C C4 4 0.1819 0.0000 0.7609 1
] | 3.557 | 0.11 | 0.5891 | 0.0999 |
MP | PbSe | data_[Pb4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.2198]
_cell_length_b [4.4565]
_cell_length_c [4.4152]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [PbSe]
_chemical_formula_sum '[Pb4 Se4]'
_cell_volume [260.1138]
_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
[
Pb Pb0 4 0.1404 0.2500 0.0897 1
Se Se1 4 0.1423 0.7500 0.5482 1
] | 1.066 | 0.053 | 0.3266 | 0.0569 |
MP | CsLu2Cl7 | data_[Cs4Lu8Cl28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Lu 1.2700 1.7500 1.0010
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.5015]
_cell_length_b [6.9627]
_cell_length_c [12.5991]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsLu2Cl7]
_chemical_formula_sum '[Cs4 Lu8 Cl28]'
_cell_volume [1184.4052]
_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 0.0429 0.2500 0.8042 1
Lu Lu1 4 0.2376 0.2500 0.4595 1
Lu Lu2 4 0.2492 0.7500 0.6577 1
Cl Cl3 8 0.1245 0.0074 0.5750 1
Cl Cl4 8 0.1366 0.0103 0.0401 1
Cl Cl5 8 0.1768 0.0136 0.3067 1
Cl Cl6 4 0.1105 0.7500 0.8116 1
] | 4.658 | 0.0 | 0.6554 | 0.0 |
MP | Tm4Al2O9 | data_[Tm16Al8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3026]
_cell_length_b [10.4241]
_cell_length_c [11.0611]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4281]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Tm4Al2O9]
_chemical_formula_sum '[Tm16 Al8 O36]'
_cell_volume [798.8207]
_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
[
Tm Tm0 4 0.0230 0.6072 0.2833 1
Tm Tm1 4 0.1627 0.1238 0.5645 1
Tm Tm2 4 0.3364 0.6216 0.9126 1
Tm Tm3 4 0.4778 0.0938 0.1947 1
Al Al4 4 0.1548 0.6816 0.6130 1
Al Al5 4 0.2844 0.1846 0.8716 1
O O6 4 0.0655 0.5093 0.8938 1
O O7 4 0.0681 0.2470 0.8863 1
O O8 4 0.1389 0.7291 0.4583 1
O O9 4 0.1989 0.5222 0.6669 1
O O10 4 0.2670 0.2336 0.2282 1
O O11 4 0.2852 0.0206 0.8397 1
O O12 4 0.2897 0.7315 0.2480 1
O O13 4 0.4231 0.5065 0.1065 1
O O14 4 0.4314 0.2337 0.0216 1
] | 4.518 | 0.028 | 0.6478 | 0.0345 |
MP | K2LiFeO3 | data_[K8Li4Fe4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmme]
_cell_length_a [6.0742]
_cell_length_b [10.6783]
_cell_length_c [6.6421]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [67]
_chemical_formula_structural [K2LiFeO3]
_chemical_formula_sum '[K8 Li4 Fe4 O12]'
_cell_volume [430.8185]
_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 0.2500 0.3400 1
K K1 4 0.2500 0.0000 0.0000 1
Li Li2 4 0.2500 0.0000 0.5000 1
Fe Fe3 4 0.0000 0.2500 0.8217 1
O O4 8 0.0000 0.1000 0.6697 1
O O5 4 0.2500 0.2500 0.0000 1
] | 2.075 | 0.028 | 0.4633 | 0.0345 |
MP | Ca5(AlSb3)2 | data_[Ca10Al4Sb12]
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
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [12.1321]
_cell_length_b [14.1436]
_cell_length_c [4.4991]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Ca5(AlSb3)2]
_chemical_formula_sum '[Ca10 Al4 Sb12]'
_cell_volume [771.9951]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0927 0.7473 0.5000 1
Ca Ca1 4 0.1732 0.0141 0.5000 1
Ca Ca2 2 0.0000 0.5000 0.5000 1
Al Al3 4 0.1686 0.2113 0.0000 1
Sb Sb4 4 0.0253 0.8998 0.0000 1
Sb Sb5 4 0.1561 0.5932 0.0000 1
Sb Sb6 4 0.1611 0.3215 0.5000 1
] | 0.156 | 0.0 | 0.0901 | 0.0 |
MP | B2O3 | data_[B6O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [4.4026]
_cell_length_b [4.4026]
_cell_length_c [8.8153]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [B2O3]
_chemical_formula_sum '[B6 O9]'
_cell_volume [147.9721]
_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
[
B B0 6 0.1849 0.4028 0.8908 1
O O1 6 0.1246 0.5338 0.4624 1
O O2 3 0.0000 0.8211 0.6667 1
] | 6.302 | 0.0 | 0.7315 | 0.0 |
MP | BaSi9Rh2 | data_[Ba4Si36Rh8]
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
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.2630]
_cell_length_b [21.5381]
_cell_length_c [6.2784]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2883]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaSi9Rh2]
_chemical_formula_sum '[Ba4 Si36 Rh8]'
_cell_volume [846.9166]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.3131 0.2500 1
Si Si1 8 0.0002 0.1603 0.5241 1
Si Si2 8 0.1278 0.5443 0.6114 1
Si Si3 8 0.1284 0.0445 0.3890 1
Si Si4 8 0.2269 0.3409 0.7529 1
Si Si5 4 0.0000 0.2505 0.7500 1
Rh Rh6 4 0.0000 0.0696 0.7500 1
Rh Rh7 4 0.0000 0.4318 0.7500 1
] | 0.179 | 0.0 | 0.0997 | 0.0 |
MP | RbSb2PO8 | data_[Rb8Sb16P8O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sb 2.0500 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [12.6850]
_cell_length_b [7.2300]
_cell_length_c [15.2659]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.5818]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [RbSb2PO8]
_chemical_formula_sum '[Rb8 Sb16 P8 O64]'
_cell_volume [1390.8337]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.1396 0.1196 0.1469 1
Rb Rb1 4 0.1980 0.1207 0.4204 1
Sb Sb2 4 0.3437 0.3685 0.9685 1
Sb Sb3 4 0.4160 0.3728 0.2854 1
Sb Sb4 4 0.4187 0.1273 0.7786 1
Sb Sb5 4 0.4901 0.1323 0.0954 1
P P6 4 0.0667 0.3885 0.9257 1
P P7 4 0.2676 0.3876 0.6380 1
O O8 4 0.0059 0.1831 0.6919 1
O O9 4 0.0382 0.2003 0.8801 1
O O10 4 0.0559 0.4516 0.3573 1
O O11 4 0.1521 0.3658 0.5961 1
O O12 4 0.1824 0.3701 0.9684 1
O O13 4 0.2798 0.4483 0.2044 1
O O14 4 0.2951 0.2011 0.6857 1
O O15 4 0.3298 0.1796 0.8736 1
O O16 4 0.3337 0.4242 0.3855 1
O O17 4 0.3346 0.1673 0.0592 1
O O18 4 0.3392 0.4190 0.5634 1
O O19 4 0.3521 0.1219 0.2796 1
O O20 4 0.4831 0.3782 0.7851 1
O O21 4 0.4956 0.0772 0.5002 1
O O22 4 0.4975 0.0799 0.6757 1
O O23 4 0.4987 0.3356 0.0055 1
] | 2.266 | 0.0 | 0.4831 | 0.0 |
MP | LiVSiO4 | data_[Li18V18Si18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [14.0203]
_cell_length_b [14.0203]
_cell_length_c [9.4204]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [LiVSiO4]
_chemical_formula_sum '[Li18 V18 Si18 O72]'
_cell_volume [1603.6731]
_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 9 0.0155 0.8105 0.4165 1
Li Li1 9 0.1441 0.4547 0.5803 1
V V2 9 0.0204 0.8026 0.7494 1
V V3 9 0.1381 0.4557 0.9162 1
Si Si4 9 0.0146 0.8041 0.0837 1
Si Si5 9 0.1382 0.4556 0.2507 1
O O6 9 0.0064 0.6823 0.0838 1
O O7 9 0.0146 0.3442 0.2519 1
O O8 9 0.0755 0.8705 0.9361 1
O O9 9 0.0786 0.8746 0.2262 1
O O10 9 0.1036 0.8904 0.5898 1
O O11 9 0.2021 0.4625 0.1008 1
O O12 9 0.2095 0.4555 0.3902 1
O O13 9 0.2196 0.4460 0.7552 1
] | 2.506 | 0.056 | 0.5061 | 0.0594 |
MP | CoH12SO10 | data_[Co8H96S8O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.0463]
_cell_length_b [7.2798]
_cell_length_c [24.2214]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.0384]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CoH12SO10]
_chemical_formula_sum '[Co8 H96 S8 O80]'
_cell_volume [1749.4450]
_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
[
Co Co0 4 0.0000 0.0000 0.0000 1
Co Co1 4 0.0000 0.0559 0.7500 1
H H2 8 0.0152 0.2829 0.9320 1
H H3 8 0.0349 0.3270 0.0543 1
H H4 8 0.0684 0.2588 0.2007 1
H H5 8 0.0753 0.3646 0.6996 1
H H6 8 0.1218 0.1838 0.5927 1
H H7 8 0.1590 0.1954 0.0773 1
H H8 8 0.1610 0.0568 0.3453 1
H H9 8 0.1639 0.1645 0.8436 1
H H10 8 0.1691 0.1036 0.1892 1
H H11 8 0.2048 0.1414 0.4499 1
H H12 8 0.2097 0.2805 0.7348 1
H H13 8 0.2242 0.4729 0.4963 1
S S14 8 0.1292 0.4511 0.3772 1
O O15 8 0.0118 0.4433 0.3319 1
O O16 8 0.0307 0.1618 0.5719 1
O O17 8 0.0835 0.4945 0.4321 1
O O18 8 0.0940 0.2284 0.0438 1
O O19 8 0.1171 0.2514 0.7170 1
O O20 8 0.1197 0.1513 0.2186 1
O O21 8 0.1482 0.0523 0.8208 1
O O22 8 0.1900 0.0580 0.4803 1
O O23 8 0.2008 0.2698 0.3828 1
O O24 8 0.2243 0.4013 0.8651 1
] | 2.671 | 0.011 | 0.5209 | 0.0164 |
MP | Cs2Sr2O3 | data_[Cs4Sr4O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sr 0.9500 2.0000 1.3200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2271]
_cell_length_b [7.5155]
_cell_length_c [7.4528]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.1985]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs2Sr2O3]
_chemical_formula_sum '[Cs4 Sr4 O6]'
_cell_volume [363.2137]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.1778 0.6473 0.9229 1
Sr Sr1 4 0.3333 0.1207 0.0689 1
O O2 4 0.4018 0.1087 0.7708 1
O O3 2 0.0000 0.0000 0.0000 1
] | 2.395 | 0.067 | 0.4957 | 0.0682 |
MP | ZrO2 | data_[Zr4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.6327]
_cell_length_b [3.3880]
_cell_length_c [6.5892]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ZrO2]
_chemical_formula_sum '[Zr4 O8]'
_cell_volume [125.7451]
_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
[
Zr Zr0 4 0.2485 0.7500 0.8916 1
O O1 4 0.0220 0.2500 0.6592 1
O O2 4 0.1393 0.2500 0.0765 1
] | 2.857 | 0.103 | 0.5367 | 0.095 |
MP | LiCrPO4 | data_[Li8Cr8P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [5.6585]
_cell_length_b [11.2213]
_cell_length_c [9.6278]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [LiCrPO4]
_chemical_formula_sum '[Li8 Cr8 P8 O32]'
_cell_volume [611.3235]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0000 0.0000 0.9355 1
Cr Cr1 8 0.0000 0.0000 0.2771 1
P P2 8 0.0000 0.0000 0.6326 1
O O3 16 0.0820 0.1780 0.9805 1
O O4 16 0.1020 0.3300 0.7844 1
] | 3.139 | 0.026 | 0.559 | 0.0325 |
MP | Rb11Al14Si10(AgO16)3 | data_[Rb11Al14Si10Ag3O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [12.4467]
_cell_length_b [12.4704]
_cell_length_c [12.7165]
_cell_angle_alpha [89.8950]
_cell_angle_beta [89.7071]
_cell_angle_gamma [89.8776]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Rb11Al14Si10(AgO16)3]
_chemical_formula_sum '[Rb11 Al14 Si10 Ag3 O48]'
_cell_volume [1973.7510]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 1 0.0040 0.4934 0.4885 1
Rb Rb1 1 0.1349 0.0919 0.1141 1
Rb Rb2 1 0.2487 0.7520 0.2589 1
Rb Rb3 1 0.2571 0.2656 0.2891 1
Rb Rb4 1 0.2572 0.7532 0.7379 1
Rb Rb5 1 0.5033 0.0015 0.5101 1
Rb Rb6 1 0.5195 0.4868 0.9804 1
Rb Rb7 1 0.7302 0.2682 0.2921 1
Rb Rb8 1 0.7317 0.7423 0.2916 1
Rb Rb9 1 0.8631 0.1336 0.1025 1
Rb Rb10 1 0.9073 0.8652 0.1225 1
Al Al11 1 0.0029 0.1986 0.6316 1
Al Al12 1 0.1872 0.9984 0.3752 1
Al Al13 1 0.1901 0.9983 0.6249 1
Al Al14 1 0.3706 0.9999 0.8217 1
Al Al15 1 0.3752 0.9981 0.1759 1
Al Al16 1 0.6255 0.9983 0.1772 1
Al Al17 1 0.8088 0.0007 0.6320 1
Al Al18 1 0.8107 0.0031 0.3784 1
Al Al19 1 0.8108 0.3756 0.9956 1
Al Al20 1 0.9961 0.8070 0.3818 1
Al Al21 1 0.9966 0.8041 0.6290 1
Al Al22 1 0.9985 0.6252 0.1768 1
Al Al23 1 0.9991 0.3731 0.1773 1
Al Al24 1 0.9998 0.1907 0.3792 1
Si Si25 1 0.0037 0.6270 0.8258 1
Si Si26 1 0.0048 0.3738 0.8233 1
Si Si27 1 0.1870 0.3729 0.9958 1
Si Si28 1 0.1884 0.6258 0.9987 1
Si Si29 1 0.3703 0.1881 0.9953 1
Si Si30 1 0.3757 0.8095 0.9965 1
Si Si31 1 0.6197 0.1877 0.9951 1
Si Si32 1 0.6245 0.0020 0.8218 1
Si Si33 1 0.6271 0.8151 0.9955 1
Si Si34 1 0.8112 0.6272 0.9940 1
Ag Ag35 1 0.5046 0.6619 0.4956 1
Ag Ag36 1 0.5050 0.3379 0.5010 1
Ag Ag37 1 0.6404 0.4999 0.5049 1
O O38 1 0.0062 0.4997 0.2293 1
O O39 1 0.0070 0.5022 0.7906 1
O O40 1 0.0095 0.3093 0.7145 1
O O41 1 0.0098 0.7003 0.7229 1
O O42 1 0.0109 0.2860 0.2813 1
O O43 1 0.1118 0.1121 0.6500 1
O O44 1 0.1120 0.8826 0.6427 1
O O45 1 0.1137 0.8804 0.3635 1
O O46 1 0.1146 0.1152 0.3538 1
O O47 1 0.1165 0.6511 0.8932 1
O O48 1 0.1178 0.3521 0.8901 1
O O49 1 0.1181 0.6556 0.1012 1
O O50 1 0.1191 0.3411 0.1003 1
O O51 1 0.2303 0.4995 0.9969 1
O O52 1 0.2502 0.9970 0.4981 1
O O53 1 0.2741 0.9982 0.2680 1
O O54 1 0.2963 0.9848 0.7098 1
O O55 1 0.2985 0.3010 0.9955 1
O O56 1 0.3015 0.6966 0.9937 1
O O57 1 0.3396 0.1138 0.8978 1
O O58 1 0.3492 0.8782 0.1013 1
O O59 1 0.3496 0.1236 0.1060 1
O O60 1 0.3505 0.8771 0.8922 1
O O61 1 0.4949 0.2346 0.9919 1
O O62 1 0.4997 0.9928 0.2321 1
O O63 1 0.5030 0.7645 0.9971 1
O O64 1 0.5038 0.0013 0.7787 1
O O65 1 0.6437 0.1199 0.1026 1
O O66 1 0.6446 0.1091 0.8957 1
O O67 1 0.6455 0.8936 0.8951 1
O O68 1 0.6570 0.8779 0.1034 1
O O69 1 0.6941 0.2940 0.9920 1
O O70 1 0.7061 0.0033 0.7249 1
O O71 1 0.7080 0.7108 0.9856 1
O O72 1 0.7235 0.0023 0.2712 1
O O73 1 0.7502 0.0064 0.5046 1
O O74 1 0.7585 0.5083 0.9894 1
O O75 1 0.8768 0.6513 0.1023 1
O O76 1 0.8769 0.3452 0.1131 1
O O77 1 0.8800 0.1231 0.3542 1
O O78 1 0.8813 0.8838 0.3594 1
O O79 1 0.8862 0.8860 0.6515 1
O O80 1 0.8916 0.1138 0.6523 1
O O81 1 0.8957 0.6513 0.8963 1
O O82 1 0.8999 0.3475 0.8929 1
O O83 1 0.9934 0.7206 0.2739 1
O O84 1 0.9980 0.2529 0.5033 1
O O85 1 0.9986 0.7402 0.5044 1
] | 0.107 | 0.229 | 0.0678 | 0.1722 |
MP | Er2(SeO4)3 | data_[Er4Se6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [12.5810]
_cell_length_b [7.3742]
_cell_length_c [6.4009]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Er2(SeO4)3]
_chemical_formula_sum '[Er4 Se6 O24]'
_cell_volume [565.5393]
_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
[
Er Er0 4 0.2035 0.0671 0.8414 1
Se Se1 4 0.1465 0.6360 0.5113 1
Se Se2 2 0.0000 0.3489 0.0000 1
O O3 4 0.0423 0.2203 0.8230 1
O O4 4 0.0842 0.8239 0.4058 1
O O5 4 0.1050 0.4850 0.1326 1
O O6 4 0.1928 0.8034 0.0008 1
O O7 4 0.2254 0.1396 0.5281 1
O O8 4 0.2381 0.7253 0.8293 1
] | 2.702 | 0.269 | 0.5236 | 0.1933 |
MP | Li3Zn2Fe19O32 | data_[Li3Zn2Fe19O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zn 1.6500 1.3500 0.8800
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.0125]
_cell_length_b [6.0133]
_cell_length_c [19.9250]
_cell_angle_alpha [89.9750]
_cell_angle_beta [81.3372]
_cell_angle_gamma [60.1201]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3Zn2Fe19O32]
_chemical_formula_sum '[Li3 Zn2 Fe19 O32]'
_cell_volume [615.1537]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.1260 0.4334 0.3122 1
Li Li1 1 0.1273 0.9335 0.8139 1
Li Li2 1 0.6240 0.1907 0.5618 1
Zn Zn3 1 0.3128 0.3418 0.0315 1
Zn Zn4 1 0.5568 0.2194 0.1578 1
Fe Fe5 1 0.0030 0.9984 0.9981 1
Fe Fe6 1 0.0519 0.9732 0.4064 1
Fe Fe7 1 0.0610 0.4693 0.9042 1
Fe Fe8 1 0.0635 0.2208 0.1572 1
Fe Fe9 1 0.0640 0.7114 0.1572 1
Fe Fe10 1 0.0669 0.2089 0.6554 1
Fe Fe11 1 0.0690 0.7225 0.6552 1
Fe Fe12 1 0.3093 0.8506 0.5337 1
Fe Fe13 1 0.5028 0.2454 0.7480 1
Fe Fe14 1 0.5089 0.7459 0.2526 1
Fe Fe15 1 0.5533 0.7241 0.6550 1
Fe Fe16 1 0.5671 0.9628 0.9038 1
Fe Fe17 1 0.5672 0.9721 0.4064 1
Fe Fe18 1 0.5673 0.4678 0.9047 1
Fe Fe19 1 0.5681 0.4565 0.4063 1
Fe Fe20 1 0.6150 0.6901 0.0647 1
Fe Fe21 1 0.8126 0.0918 0.2858 1
Fe Fe22 1 0.8128 0.5889 0.7834 1
Fe Fe23 1 0.9967 0.5045 0.4994 1
O O24 1 0.1713 0.4142 0.7170 1
O O25 1 0.1747 0.9106 0.2179 1
O O26 1 0.1813 0.4074 0.2091 1
O O27 1 0.1941 0.9027 0.7111 1
O O28 1 0.1973 0.6675 0.4680 1
O O29 1 0.1982 0.6388 0.9634 1
O O30 1 0.2006 0.1602 0.9626 1
O O31 1 0.2037 0.1395 0.4662 1
O O32 1 0.4183 0.0432 0.0948 1
O O33 1 0.4192 0.5327 0.0954 1
O O34 1 0.4195 0.0222 0.5970 1
O O35 1 0.4209 0.5631 0.5962 1
O O36 1 0.4365 0.2817 0.8468 1
O O37 1 0.4369 0.7856 0.3518 1
O O38 1 0.4690 0.2597 0.3486 1
O O39 1 0.4692 0.7627 0.8467 1
O O40 1 0.6653 0.6738 0.4669 1
O O41 1 0.6774 0.1596 0.9634 1
O O42 1 0.6893 0.1498 0.4604 1
O O43 1 0.6915 0.6520 0.9644 1
O O44 1 0.6992 0.8832 0.7172 1
O O45 1 0.6999 0.4102 0.7169 1
O O46 1 0.7052 0.3852 0.2202 1
O O47 1 0.7065 0.9075 0.2195 1
O O48 1 0.9124 0.8113 0.3499 1
O O49 1 0.9203 0.7646 0.8465 1
O O50 1 0.9221 0.3099 0.8471 1
O O51 1 0.9235 0.2662 0.3482 1
O O52 1 0.9312 0.5343 0.5994 1
O O53 1 0.9397 0.0286 0.0971 1
O O54 1 0.9422 0.5267 0.0973 1
O O55 1 0.9623 0.0190 0.5966 1
] | 1.324 | 0.069 | 0.3683 | 0.0698 |
MP | LiGdCl4 | data_[Li4Gd4Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Gd 1.2000 1.8000 1.0750
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [6.5203]
_cell_length_b [6.5203]
_cell_length_c [13.2737]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [LiGdCl4]
_chemical_formula_sum '[Li4 Gd4 Cl16]'
_cell_volume [564.3192]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.0000 1
Gd Gd1 4 0.0000 0.0000 0.5000 1
Cl Cl2 16 0.1715 0.2166 0.3303 1
] | 0.906 | 0.002 | 0.2973 | 0.0042 |
MP | Mg149Te | data_[Mg149Te1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [15.9048]
_cell_length_b [15.9048]
_cell_length_c [15.5732]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Mg149Te]
_chemical_formula_sum '[Mg149 Te1]'
_cell_volume [3411.6493]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 12 0.0000 0.4000 0.3333 1
Mg Mg1 12 0.0663 0.3330 0.1663 1
Mg Mg2 12 0.2003 0.0001 0.3344 1
Mg Mg3 12 0.4667 0.1334 0.1662 1
Mg Mg4 6 0.0003 0.4014 0.0000 1
Mg Mg5 6 0.0668 0.3334 0.5000 1
Mg Mg6 6 0.0669 0.5335 0.1666 1
Mg Mg7 6 0.0672 0.1344 0.1697 1
Mg Mg8 6 0.1998 0.3996 0.3327 1
Mg Mg9 6 0.2003 0.6002 0.3330 1
Mg Mg10 6 0.2042 0.0015 0.0000 1
Mg Mg11 6 0.2666 0.5332 0.1663 1
Mg Mg12 6 0.2669 0.1334 0.1673 1
Mg Mg13 6 0.4000 0.2000 0.3329 1
Mg Mg14 6 0.4667 0.1332 0.5000 1
Mg Mg15 6 0.6002 0.2004 0.3329 1
Mg Mg16 3 0.0665 0.1330 0.5000 1
Mg Mg17 3 0.0668 0.5334 0.5000 1
Mg Mg18 3 0.1996 0.3993 0.0000 1
Mg Mg19 3 0.2006 0.6003 0.0000 1
Mg Mg20 3 0.2666 0.5333 0.5000 1
Mg Mg21 3 0.2669 0.1334 0.5000 1
Mg Mg22 3 0.4005 0.2002 0.0000 1
Mg Mg23 3 0.6003 0.3997 0.0000 1
Mg Mg24 2 0.0000 0.0000 0.3327 1
Mg Mg25 2 0.6667 0.3333 0.1662 1
Mg Mg26 1 0.6667 0.3333 0.5000 1
Te Te27 1 0.0000 0.0000 0.0000 1
] | 0.158 | 0.013 | 0.0909 | 0.0188 |
MP | Tm2S2O | data_[Tm8S8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
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 [8.1851]
_cell_length_b [6.7973]
_cell_length_c [6.7979]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.5125]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Tm2S2O]
_chemical_formula_sum '[Tm8 S8 O4]'
_cell_volume [373.0075]
_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
[
Tm Tm0 4 0.1389 0.0533 0.2492 1
Tm Tm1 4 0.4251 0.6460 0.1756 1
S S2 4 0.0747 0.7226 0.0305 1
S S3 4 0.3184 0.1310 0.9190 1
O O4 4 0.3833 0.5870 0.8500 1
] | 2.696 | 0.023 | 0.5231 | 0.0295 |
MP | Na5LiN2 | data_[Na10Li2N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [6.0441]
_cell_length_b [6.1992]
_cell_length_c [6.1461]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4724]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Na5LiN2]
_chemical_formula_sum '[Na10 Li2 N4]'
_cell_volume [230.2076]
_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 0.2109 0.3572 0.7857 1
Na Na1 2 0.0000 0.0830 0.5000 1
Na Na2 2 0.0000 0.6167 0.5000 1
Na Na3 2 0.0000 0.6257 0.0000 1
Li Li4 2 0.0000 0.0993 0.0000 1
N N5 4 0.2319 0.3409 0.2224 1
] | 0.841 | 0.418 | 0.2844 | 0.2625 |
MP | Li6Hf2O7 | data_[Li12Hf4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Hf 1.3000 1.5500 0.8500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.3520]
_cell_length_b [6.0479]
_cell_length_c [10.3522]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.2970]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li6Hf2O7]
_chemical_formula_sum '[Li12 Hf4 O14]'
_cell_volume [314.2738]
_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 0.1602 0.5027 0.1242 1
Li Li1 4 0.2108 0.7149 0.3569 1
Li Li2 4 0.2160 0.2364 0.8626 1
Hf Hf3 4 0.2701 0.5087 0.6338 1
O O4 4 0.0113 0.2320 0.0041 1
O O5 4 0.0453 0.5106 0.7554 1
O O6 4 0.4788 0.7180 0.2364 1
O O7 2 0.5000 0.0000 0.0000 1
] | 4.419 | 0.001 | 0.6423 | 0.0024 |
MP | NaScS2 | data_[Na3Sc3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sc 1.3600 1.6000 0.8850
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.7698]
_cell_length_b [3.7698]
_cell_length_c [19.8775]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NaScS2]
_chemical_formula_sum '[Na3 Sc3 S6]'
_cell_volume [244.6395]
_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
[
Na Na0 3 -0.0000 -0.0000 0.5000 1
Sc Sc1 3 0.0000 0.0000 0.0000 1
S S2 6 0.0000 0.0000 0.2612 1
] | 1.679 | 0.0 | 0.4172 | 0.0 |
MP | FeP2CO8 | data_[Fe4P8C4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
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 [P-1]
_cell_length_a [8.4717]
_cell_length_b [9.8138]
_cell_length_c [10.6937]
_cell_angle_alpha [113.5892]
_cell_angle_beta [93.2366]
_cell_angle_gamma [95.9015]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [FeP2CO8]
_chemical_formula_sum '[Fe4 P8 C4 O32]'
_cell_volume [805.7990]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.2436 0.8664 0.3985 1
Fe Fe1 2 0.2737 0.9095 0.8995 1
P P2 2 0.0106 0.3424 0.7172 1
P P3 2 0.0862 0.9855 0.1787 1
P P4 2 0.4087 0.0078 0.6880 1
P P5 2 0.4114 0.6956 0.7323 1
C C6 2 0.0203 0.2182 0.9379 1
C C7 2 0.4097 0.7967 0.6143 1
O O8 2 0.0063 0.7698 0.4305 1
O O9 2 0.0409 0.9296 0.8438 1
O O10 2 0.0708 0.3207 0.0344 1
O O11 2 0.1200 0.9878 0.3180 1
O O12 2 0.1493 0.6726 0.2256 1
O O13 2 0.1524 0.4387 0.8047 1
O O14 2 0.2232 0.9678 0.0906 1
O O15 2 0.2267 0.7081 0.7422 1
O O16 2 0.2671 0.3511 0.3479 1
O O17 2 0.2777 0.0152 0.5858 1
O O18 2 0.3583 0.0574 0.8338 1
O O19 2 0.3631 0.7341 0.4900 1
O O20 2 0.4294 0.9128 0.3176 1
O O21 2 0.4726 0.5487 0.6807 1
O O22 2 0.4770 0.8206 0.8780 1
O O23 2 0.4944 0.4116 0.9149 1
] | 0.205 | 0.782 | 0.1101 | 0.3926 |
MP | Li2CoP2O7 | data_[Li16Co8P16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [15.1095]
_cell_length_b [9.7548]
_cell_length_c [7.5739]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Li2CoP2O7]
_chemical_formula_sum '[Li16 Co8 P16 O56]'
_cell_volume [1116.3212]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0104 0.2288 0.8000 1
Li Li1 4 0.0512 0.7466 0.9017 1
Li Li2 4 0.1908 0.7753 0.1639 1
Li Li3 4 0.2388 0.2824 0.2417 1
Co Co4 4 0.1179 0.0024 0.5401 1
Co Co5 4 0.1374 0.5076 0.5083 1
P P6 4 0.0496 0.4683 0.1433 1
P P7 4 0.0657 0.0550 0.1748 1
P P8 4 0.1874 0.0646 0.8847 1
P P9 4 0.1962 0.4756 0.8892 1
O O10 4 0.0100 0.8905 0.5593 1
O O11 4 0.0407 0.6040 0.6321 1
O O12 4 0.0427 0.6245 0.1407 1
O O13 4 0.0639 0.1238 0.3574 1
O O14 4 0.0757 0.8996 0.1848 1
O O15 4 0.1001 0.4212 0.9615 1
O O16 4 0.1043 0.4052 0.2941 1
O O17 4 0.1228 0.1282 0.7498 1
O O18 4 0.1553 0.1156 0.0813 1
O O19 4 0.1853 0.9091 0.8797 1
O O20 4 0.1981 0.6314 0.8920 1
O O21 4 0.2020 0.4117 0.7032 1
O O22 4 0.2200 0.6292 0.3701 1
O O23 4 0.2342 0.9101 0.5128 1
] | 3.116 | 0.057 | 0.5573 | 0.0602 |
MP | Na2ZnH4(SeO5)2 | data_[Na2Zn1H4Se2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
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 [5.6930]
_cell_length_b [5.9923]
_cell_length_c [7.3493]
_cell_angle_alpha [108.4613]
_cell_angle_beta [99.0806]
_cell_angle_gamma [107.6137]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na2ZnH4(SeO5)2]
_chemical_formula_sum '[Na2 Zn1 H4 Se2 O10]'
_cell_volume [217.5572]
_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 2 0.3388 0.7111 0.2509 1
Zn Zn1 1 0.0000 0.0000 0.0000 1
H H2 2 0.0784 0.1502 0.7026 1
H H3 2 0.1428 0.1267 0.3865 1
Se Se4 2 0.3326 0.6623 0.7596 1
O O5 2 0.0707 0.9613 0.2698 1
O O6 2 0.0953 0.6637 0.8720 1
O O7 2 0.2765 0.3567 0.6235 1
O O8 2 0.3516 0.8329 0.6207 1
O O9 2 0.3925 0.2434 0.0602 1
] | 3.045 | 0.0 | 0.5518 | 0.0 |
MP | Fe5CuO8 | data_[Fe20Cu4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [8.5420]
_cell_length_b [8.5420]
_cell_length_c [8.5420]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Fe5CuO8]
_chemical_formula_sum '[Fe20 Cu4 O32]'
_cell_volume [623.2679]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 16 0.1279 0.1279 0.1279 1
Fe Fe1 4 0.2500 0.2500 0.7500 1
Cu Cu2 4 0.0000 0.0000 0.5000 1
O O3 16 0.1174 0.1174 0.8826 1
O O4 16 0.1367 0.1367 0.3633 1
] | 0.153 | 0.09 | 0.0888 | 0.0857 |
MP | Lu2Mn3Sb3O14 | data_[Lu4Mn6Sb6O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Mn 1.5500 1.4000 0.6483
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.4739]
_cell_length_b [7.3071]
_cell_length_c [7.2023]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.6213]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Lu2Mn3Sb3O14]
_chemical_formula_sum '[Lu4 Mn6 Sb6 O28]'
_cell_volume [540.2264]
_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
[
Lu Lu0 2 0.0000 0.0000 0.0000 1
Lu Lu1 2 0.0000 0.0000 0.5000 1
Mn Mn2 4 0.2500 0.2500 0.0000 1
Mn Mn3 2 0.0000 0.5000 0.5000 1
Sb Sb4 4 0.2500 0.2500 0.5000 1
Sb Sb5 2 0.0000 0.5000 0.0000 1
O O6 8 0.1211 0.2902 0.1665 1
O O7 8 0.1243 0.2807 0.5772 1
O O8 4 0.0768 0.5000 0.8233 1
O O9 4 0.1235 0.0000 0.8753 1
O O10 4 0.1671 0.0000 0.4071 1
] | 1.031 | 0.034 | 0.3205 | 0.0402 |
MP | Li2P2WO8 | data_[Li4P4W2O16]
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
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.9786]
_cell_length_b [4.8643]
_cell_length_c [10.4685]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0391]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Li2P2WO8]
_chemical_formula_sum '[Li4 P4 W2 O16]'
_cell_volume [304.4416]
_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 0.5656 0.2609 0.9918 1
Li Li1 2 0.7515 0.2727 0.2806 1
P P2 2 0.2456 0.3408 0.4037 1
P P3 2 0.7426 0.1941 0.5939 1
W W4 2 0.2433 0.2269 0.7230 1
O O5 2 0.0514 0.4715 0.3237 1
O O6 2 0.2403 0.4281 0.5445 1
O O7 2 0.2579 0.0273 0.3899 1
O O8 2 0.4477 0.4970 0.8395 1
O O9 2 0.5358 0.0481 0.6683 1
O O10 2 0.7299 0.4972 0.1098 1
O O11 2 0.7410 0.0801 0.4587 1
O O12 2 0.9474 0.0662 0.6727 1
] | 2.845 | 0.065 | 0.5357 | 0.0667 |
MP | LiV2F7 | data_[Li4V8F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [7.8207]
_cell_length_b [7.1481]
_cell_length_c [10.1839]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8594]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [LiV2F7]
_chemical_formula_sum '[Li4 V8 F28]'
_cell_volume [569.2542]
_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 2 0.3043 0.4078 0.8511 1
Li Li1 2 0.8287 0.1068 0.3555 1
V V2 2 0.1183 0.1162 0.0828 1
V V3 2 0.3965 0.1085 0.4082 1
V V4 2 0.6024 0.3829 0.5921 1
V V5 2 0.8816 0.3905 0.9206 1
F F6 2 0.0623 0.3808 0.0653 1
F F7 2 0.0700 0.4547 0.8177 1
F F8 2 0.1937 0.1349 0.5252 1
F F9 2 0.2752 0.1403 0.2406 1
F F10 2 0.3132 0.1640 0.9440 1
F F11 2 0.4095 0.4385 0.6891 1
F F12 2 0.4461 0.3887 0.4274 1
F F13 2 0.5480 0.1179 0.5701 1
F F14 2 0.5991 0.0523 0.3209 1
F F15 2 0.6948 0.3659 0.0526 1
F F16 2 0.7359 0.3597 0.7641 1
F F17 2 0.8087 0.3373 0.4632 1
F F18 2 0.9369 0.1126 0.9349 1
F F19 2 0.9444 0.0610 0.1995 1
] | 2.258 | 0.074 | 0.4823 | 0.0737 |
MP | NdSbO4 | data_[Nd4Sb4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7726]
_cell_length_b [5.5591]
_cell_length_c [7.7426]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1613]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NdSbO4]
_chemical_formula_sum '[Nd4 Sb4 O16]'
_cell_volume [329.3007]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.1491 0.2254 0.3974 1
Sb Sb1 4 0.3367 0.7323 0.1975 1
O O2 4 0.1198 0.5235 0.1735 1
O O3 4 0.1735 0.5004 0.6283 1
O O4 4 0.3306 0.6364 0.9437 1
O O5 4 0.4378 0.0901 0.7988 1
] | 2.24 | 0.0 | 0.4805 | 0.0 |
MP | Mg5Al4Fe(SiO4)6 | data_[Mg10Al8Fe2Si12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.2891]
_cell_length_b [8.9168]
_cell_length_c [13.7981]
_cell_angle_alpha [77.0099]
_cell_angle_beta [81.2280]
_cell_angle_gamma [66.7686]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mg5Al4Fe(SiO4)6]
_chemical_formula_sum '[Mg10 Al8 Fe2 Si12 O48]'
_cell_volume [800.9698]
_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
[
Mg Mg0 1 0.0216 0.9750 0.9983 1
Mg Mg1 1 0.2361 0.0978 0.3844 1
Mg Mg2 1 0.2448 0.5880 0.8756 1
Mg Mg3 1 0.2682 0.3649 0.1109 1
Mg Mg4 1 0.2686 0.8527 0.6164 1
Mg Mg5 1 0.4900 0.4675 0.5069 1
Mg Mg6 1 0.6921 0.8915 0.6484 1
Mg Mg7 1 0.7238 0.3511 0.1457 1
Mg Mg8 1 0.9512 0.7717 0.2758 1
Mg Mg9 1 0.9603 0.2524 0.7729 1
Al Al10 1 0.1114 0.5480 0.6788 1
Al Al11 1 0.1987 0.0507 0.1763 1
Al Al12 1 0.3644 0.8996 0.8420 1
Al Al13 1 0.3725 0.4065 0.3350 1
Al Al14 1 0.5725 0.8031 0.4403 1
Al Al15 1 0.5814 0.2933 0.9348 1
Al Al16 1 0.8867 0.1614 0.5638 1
Al Al17 1 0.8903 0.6532 0.0676 1
Fe Fe18 1 0.0187 0.4814 0.4849 1
Fe Fe19 1 0.5173 0.9547 0.9900 1
Si Si20 1 0.0957 0.8094 0.4627 1
Si Si21 1 0.1013 0.3017 0.9608 1
Si Si22 1 0.3236 0.1939 0.5743 1
Si Si23 1 0.3307 0.6884 0.0803 1
Si Si24 1 0.4738 0.2159 0.7720 1
Si Si25 1 0.4807 0.7033 0.2842 1
Si Si26 1 0.6687 0.0308 0.1351 1
Si Si27 1 0.6862 0.5375 0.6361 1
Si Si28 1 0.6907 0.1010 0.3850 1
Si Si29 1 0.6926 0.5964 0.8883 1
Si Si30 1 0.9737 0.8921 0.7841 1
Si Si31 1 0.9813 0.3865 0.2812 1
O O32 1 0.0217 0.7403 0.5811 1
O O33 1 0.0395 0.2306 0.0807 1
O O34 1 0.0467 0.6958 0.7716 1
O O35 1 0.0611 0.1899 0.2692 1
O O36 1 0.0846 0.0034 0.4972 1
O O37 1 0.0867 0.7092 0.1136 1
O O38 1 0.0883 0.5035 0.9955 1
O O39 1 0.0887 0.2035 0.6143 1
O O40 1 0.1084 0.1434 0.9010 1
O O41 1 0.1151 0.6546 0.3965 1
O O42 1 0.1877 0.9282 0.7590 1
O O43 1 0.1906 0.4281 0.2560 1
O O44 1 0.2524 0.4218 0.5799 1
O O45 1 0.2711 0.3860 0.7781 1
O O46 1 0.2751 0.9133 0.0810 1
O O47 1 0.2882 0.8830 0.2863 1
O O48 1 0.2925 0.7679 0.9491 1
O O49 1 0.3020 0.2728 0.4451 1
O O50 1 0.3553 0.7447 0.4785 1
O O51 1 0.3583 0.2471 0.9681 1
O O52 1 0.4255 0.1166 0.1633 1
O O53 1 0.4471 0.9797 0.5694 1
O O54 1 0.4552 0.6249 0.6748 1
O O55 1 0.4574 0.4772 0.0749 1
O O56 1 0.4594 0.6437 0.1841 1
O O57 1 0.4759 0.1546 0.6677 1
O O58 1 0.4794 0.0397 0.8453 1
O O59 1 0.4911 0.5291 0.3617 1
O O60 1 0.5333 0.0089 0.3805 1
O O61 1 0.5374 0.5029 0.8859 1
O O62 1 0.6154 0.7590 0.7961 1
O O63 1 0.6155 0.2606 0.2903 1
O O64 1 0.6653 0.2396 0.8102 1
O O65 1 0.6730 0.7304 0.3193 1
O O66 1 0.6858 0.1774 0.4855 1
O O67 1 0.6880 0.6743 0.9880 1
O O68 1 0.7061 0.8549 0.1003 1
O O69 1 0.7100 0.3662 0.5982 1
O O70 1 0.7255 0.1574 0.0338 1
O O71 1 0.7320 0.6600 0.5313 1
O O72 1 0.8486 0.0001 0.2003 1
O O73 1 0.8580 0.4977 0.1820 1
O O74 1 0.8583 0.0069 0.6830 1
O O75 1 0.8804 0.4938 0.6994 1
O O76 1 0.8921 0.9112 0.8985 1
O O77 1 0.8959 0.9310 0.3911 1
O O78 1 0.8981 0.4260 0.8925 1
O O79 1 0.9076 0.3875 0.3980 1
] | 2.704 | 0.268 | 0.5238 | 0.1928 |
MP | Li2Ni4P4O15 | data_[Li16Ni32P32O120]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.2503]
_cell_length_b [13.7644]
_cell_length_c [17.9328]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.9467]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2Ni4P4O15]
_chemical_formula_sum '[Li16 Ni32 P32 O120]'
_cell_volume [2475.3203]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1221 0.4171 0.9532 1
Li Li1 8 0.2341 0.2382 0.7554 1
Ni Ni2 8 0.0845 0.1795 0.0633 1
Ni Ni3 8 0.0936 0.0526 0.5690 1
Ni Ni4 4 0.0000 0.0488 0.7500 1
Ni Ni5 4 0.0000 0.1764 0.2500 1
Ni Ni6 4 0.0000 0.4761 0.2500 1
Ni Ni7 4 0.2500 0.2500 0.5000 1
P P8 8 0.1163 0.3380 0.3759 1
P P9 8 0.1685 0.0624 0.4013 1
P P10 8 0.1695 0.1503 0.8995 1
P P11 8 0.2220 0.0672 0.1789 1
O O12 8 0.0383 0.4342 0.3583 1
O O13 8 0.0540 0.1553 0.9429 1
O O14 8 0.0542 0.0609 0.4490 1
O O15 8 0.0590 0.2753 0.4342 1
O O16 8 0.1044 0.0634 0.3165 1
O O17 8 0.1215 0.1562 0.8130 1
O O18 8 0.1225 0.2835 0.3015 1
O O19 8 0.1414 0.0274 0.6848 1
O O20 8 0.1417 0.1630 0.1841 1
O O21 8 0.1447 0.4258 0.7661 1
O O22 8 0.2190 0.2829 0.0666 1
O O23 8 0.2251 0.3636 0.5723 1
O O24 8 0.2298 0.0679 0.0910 1
O O25 8 0.2382 0.1471 0.5792 1
O O26 8 0.2400 0.0427 0.9198 1
] | 3.323 | 0.047 | 0.5727 | 0.0518 |
MP | MgH4(ClO)2 | data_[Mg2H8Cl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.0511]
_cell_length_b [8.4815]
_cell_length_c [3.7031]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0520]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MgH4(ClO)2]
_chemical_formula_sum '[Mg2 H8 Cl4 O4]'
_cell_volume [244.1913]
_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
[
Mg Mg0 2 0.0000 0.0000 0.0000 1
H H1 8 0.0905 0.3105 0.1489 1
Cl Cl2 4 0.2268 0.0000 0.6175 1
O O3 4 0.0000 0.2411 0.0000 1
] | 5.301 | 0.0 | 0.6878 | 0.0 |
MP | KLi(PO3)2 | data_[K8Li8P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.9903]
_cell_length_b [5.6171]
_cell_length_c [15.6880]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3860]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KLi(PO3)2]
_chemical_formula_sum '[K8 Li8 P16 O48]'
_cell_volume [1169.9022]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.1240 0.1672 0.8598 1
K K1 4 0.3751 0.1752 0.1327 1
Li Li2 4 0.0698 0.1951 0.6101 1
Li Li3 4 0.4271 0.1838 0.3628 1
P P4 4 0.1441 0.6915 0.6927 1
P P5 4 0.1604 0.6680 0.0205 1
P P6 4 0.3543 0.6835 0.3070 1
P P7 4 0.3580 0.6508 0.9850 1
O O8 4 0.0653 0.6163 0.1729 1
O O9 4 0.0655 0.7195 0.4620 1
O O10 4 0.1156 0.0595 0.2063 1
O O11 4 0.1660 0.0956 0.5387 1
O O12 4 0.2009 0.6887 0.6165 1
O O13 4 0.2333 0.7222 0.2815 1
O O14 4 0.2467 0.7457 0.4784 1
O O15 4 0.3493 0.0984 0.4485 1
O O16 4 0.3758 0.0576 0.7771 1
O O17 4 0.3829 0.6627 0.4160 1
O O18 4 0.4038 0.6003 0.7840 1
O O19 4 0.4281 0.7045 0.0769 1
] | 5.226 | 0.005 | 0.6842 | 0.0088 |
MP | Si3Sb2O9 | data_[Si6Sb4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [6.9805]
_cell_length_b [6.9805]
_cell_length_c [9.5000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Si3Sb2O9]
_chemical_formula_sum '[Si6 Sb4 O18]'
_cell_volume [400.8888]
_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 6 0.0726 0.2778 0.2500 1
Sb Sb1 4 0.3333 0.6667 0.9912 1
O O2 12 0.0966 0.4191 0.1077 1
O O3 6 0.0637 0.2453 0.7500 1
] | 4.149 | 0.013 | 0.6268 | 0.0188 |
MP | SrF2 | data_[Sr4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.8659]
_cell_length_b [5.8659]
_cell_length_c [5.8659]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [SrF2]
_chemical_formula_sum '[Sr4 F8]'
_cell_volume [201.8383]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.0000 1
F F1 8 0.2500 0.2500 0.2500 1
] | 6.767 | 0.0 | 0.7497 | 0.0 |
MP | KRb2InCl6 | data_[K4Rb8In4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
In 1.7800 1.5500 0.9400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.0624]
_cell_length_b [11.0624]
_cell_length_c [11.0624]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [KRb2InCl6]
_chemical_formula_sum '[K4 Rb8 In4 Cl24]'
_cell_volume [1353.7638]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.2500 0.2500 0.2500 1
K K1 4 0.0000 0.0000 0.5000 1
In In2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2298 1
] | 3.542 | 0.0 | 0.5881 | 0.0 |
MP | Na2HgO2 | data_[Na4Hg2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Hg 2.0000 1.5000 1.2450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.4687]
_cell_length_b [3.4687]
_cell_length_c [13.5187]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Na2HgO2]
_chemical_formula_sum '[Na4 Hg2 O4]'
_cell_volume [162.6558]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.3235 1
Hg Hg1 2 0.0000 0.0000 0.0000 1
O O2 4 0.0000 0.0000 0.1489 1
] | 1.647 | 0.0 | 0.4132 | 0.0 |
MP | KGe2(PO4)3 | data_[K6Ge12P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ge 2.0100 1.2500 0.7700
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [8.1315]
_cell_length_b [8.1315]
_cell_length_c [22.8647]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [KGe2(PO4)3]
_chemical_formula_sum '[K6 Ge12 P18 O72]'
_cell_volume [1309.2953]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 3 -0.0000 0.0000 0.5000 1
K K1 3 0.0000 0.0000 0.0000 1
Ge Ge2 6 0.0000 0.0000 0.1480 1
Ge Ge3 6 0.0000 0.0000 0.3472 1
P P4 18 0.0011 0.7167 0.2506 1
O O5 18 0.0171 0.1901 0.0949 1
O O6 18 0.0388 0.8293 0.1932 1
O O7 18 0.0735 0.2115 0.3984 1
O O8 18 0.0856 0.2213 0.6995 1
] | 3.623 | 0.003 | 0.5936 | 0.0058 |
MP | Mn5CrO8 | data_[Mn10Cr2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.9467]
_cell_length_b [5.9579]
_cell_length_c [5.9851]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.8325]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mn5CrO8]
_chemical_formula_sum '[Mn10 Cr2 O16]'
_cell_volume [327.9898]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.1281 0.5000 0.8816 1
Mn Mn1 4 0.2500 0.2500 0.5000 1
Mn Mn2 2 0.0000 0.0000 0.0000 1
Cr Cr3 2 0.0000 0.0000 0.5000 1
O O4 8 0.0062 0.2233 0.2490 1
O O5 4 0.2231 0.0000 0.7023 1
O O6 4 0.2495 0.0000 0.2857 1
] | 0.382 | 0.014 | 0.1712 | 0.0199 |
MP | Al2OsRu | data_[Al4Os2Ru2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Os 2.2000 1.3000 0.6730
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.7203]
_cell_length_b [11.2901]
_cell_length_c [16.6163]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Al2OsRu]
_chemical_formula_sum '[Al4 Os2 Ru2]'
_cell_volume [1823.5418]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.2500 0.5000 0.5000 1
Ru Ru1 2 0.0000 0.0000 0.0000 1
Os Os2 2 0.0000 0.5000 0.5000 1
] | 0.021 | 3.629 | 0.019 | 0.8567 |
MP | AlSeCl7 | data_[Al2Se2Cl14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.8635]
_cell_length_b [8.7294]
_cell_length_c [10.2048]
_cell_angle_alpha [85.7816]
_cell_angle_beta [73.7051]
_cell_angle_gamma [82.8968]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [AlSeCl7]
_chemical_formula_sum '[Al2 Se2 Cl14]'
_cell_volume [581.8554]
_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 1 0.1973 0.9646 0.5209 1
Al Al1 1 0.4517 0.3925 0.9400 1
Se Se2 1 0.7721 0.5159 0.3029 1
Se Se3 1 0.9995 0.0103 0.9871 1
Cl Cl4 1 0.0208 0.4525 0.6499 1
Cl Cl5 1 0.0346 0.5935 0.3364 1
Cl Cl6 1 0.1368 0.3323 0.9981 1
Cl Cl7 1 0.2581 0.9058 0.0561 1
Cl Cl8 1 0.2635 0.1558 0.3779 1
Cl Cl9 1 0.2728 0.0121 0.7077 1
Cl Cl10 1 0.3911 0.7605 0.4306 1
Cl Cl11 1 0.4819 0.5803 0.7930 1
Cl Cl12 1 0.5060 0.4687 0.1245 1
Cl Cl13 1 0.6592 0.1901 0.8669 1
Cl Cl14 1 0.6688 0.3604 0.4690 1
Cl Cl15 1 0.7858 0.0492 0.1879 1
Cl Cl16 1 0.8876 0.8008 0.9469 1
Cl Cl17 1 0.8892 0.9151 0.5626 1
] | 0.054 | 0.142 | 0.04 | 0.1211 |
MP | KNa2WN3 | data_[K8Na16W8N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
W 2.3600 1.3500 0.7667
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [12.5218]
_cell_length_b [6.3096]
_cell_length_c [12.1835]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [KNa2WN3]
_chemical_formula_sum '[K8 Na16 W8 N24]'
_cell_volume [962.5845]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0108 0.9406 0.4968 1
K K1 4 0.1986 0.6236 0.2493 1
Na Na2 4 0.0347 0.4578 0.6231 1
Na Na3 4 0.0368 0.4856 0.8752 1
Na Na4 4 0.1200 0.1539 0.2491 1
Na Na5 4 0.2396 0.7681 0.0003 1
W W6 4 0.1187 0.0244 0.7505 1
W W7 4 0.2494 0.2763 0.4998 1
N N8 4 0.0073 0.8292 0.2541 1
N N9 4 0.0848 0.7425 0.7457 1
N N10 4 0.1385 0.4400 0.0481 1
N N11 4 0.1422 0.4542 0.4530 1
N N12 4 0.2009 0.0946 0.6189 1
N N13 4 0.2040 0.0892 0.8813 1
] | 2.029 | 0.0 | 0.4583 | 0.0 |
MP | La2ZnGa2S6O | data_[La4Zn2Ga4S12O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Zn 1.6500 1.3500 0.8800
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-42_1m]
_cell_length_a [9.4177]
_cell_length_b [9.4177]
_cell_length_c [6.1198]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [113]
_chemical_formula_structural [La2ZnGa2S6O]
_chemical_formula_sum '[La4 Zn2 Ga4 S12 O2]'
_cell_volume [542.7897]
_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 4 0.1553 0.3447 0.4919 1
Zn Zn1 2 0.0000 0.0000 0.0000 1
Ga Ga2 4 0.1283 0.6283 0.0863 1
S S3 8 0.0645 0.8318 0.2590 1
S S4 4 0.1316 0.6315 0.7197 1
O O5 2 0.0000 0.5000 0.2361 1
] | 2.585 | 0.01 | 0.5133 | 0.0152 |
MP | Nb2Te6I | data_[Nb8Te24I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Te 2.1000 1.4000 1.2933
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.3831]
_cell_length_b [14.2855]
_cell_length_c [9.8238]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.8797]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Nb2Te6I]
_chemical_formula_sum '[Nb8 Te24 I4]'
_cell_volume [1213.1966]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 4 0.1754 0.0080 0.6297 1
Nb Nb1 4 0.4758 0.5245 0.6308 1
Te Te2 4 0.0446 0.6586 0.9722 1
Te Te3 4 0.0834 0.0834 0.3389 1
Te Te4 4 0.2430 0.0966 0.9106 1
Te Te5 4 0.3497 0.6347 0.3563 1
Te Te6 4 0.3738 0.1836 0.7292 1
Te Te7 4 0.4539 0.5633 0.0907 1
I I8 4 0.1883 0.5795 0.6515 1
] | 0.716 | 0.0 | 0.2579 | 0.0 |
MP | Ca4SiN4 | data_[Ca16Si4N16]
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
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.2033]
_cell_length_b [5.9930]
_cell_length_c [11.0329]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.4000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca4SiN4]
_chemical_formula_sum '[Ca16 Si4 N16]'
_cell_volume [545.0651]
_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 0.0808 0.2443 0.0433 1
Ca Ca1 4 0.1447 0.6509 0.2683 1
Ca Ca2 4 0.3516 0.0775 0.3460 1
Ca Ca3 4 0.4543 0.0809 0.1208 1
Si Si4 4 0.2668 0.6469 0.0481 1
N N5 4 0.1010 0.5310 0.8947 1
N N6 4 0.1998 0.6202 0.6112 1
N N7 4 0.3380 0.0682 0.6744 1
N N8 4 0.4057 0.7458 0.9880 1
] | 1.45 | 0.0 | 0.3867 | 0.0 |
MP | Sb4OsC6(O3F11)2 | data_[Sb8Os2C12O12F44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Os 2.2000 1.3000 0.6730
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 [9.9799]
_cell_length_b [12.7795]
_cell_length_c [11.7927]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.4560]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sb4OsC6(O3F11)2]
_chemical_formula_sum '[Sb8 Os2 C12 O12 F44]'
_cell_volume [1282.9865]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.2417 0.6310 0.2262 1
Sb Sb1 4 0.3996 0.2001 0.4967 1
Os Os2 2 0.0000 0.0000 0.0000 1
C C3 4 0.0304 0.5535 0.6731 1
C C4 4 0.0498 0.1469 0.0737 1
C C5 4 0.2309 0.5231 0.5735 1
O O6 4 0.0487 0.5835 0.7710 1
O O7 4 0.0816 0.2292 0.1163 1
O O8 4 0.3622 0.5336 0.6180 1
F F9 4 0.0347 0.5887 0.0981 1
F F10 4 0.1782 0.6810 0.3445 1
F F11 4 0.2064 0.7305 0.6524 1
F F12 4 0.2357 0.1975 0.9408 1
F F13 4 0.2687 0.1034 0.3597 1
F F14 4 0.2980 0.5038 0.3242 1
F F15 4 0.3326 0.5883 0.1279 1
F F16 4 0.3475 0.1526 0.6208 1
F F17 4 0.4176 0.6152 0.9197 1
F F18 4 0.4645 0.6839 0.3631 1
F F19 4 0.4650 0.2344 0.8897 1
] | 4.457 | 0.084 | 0.6445 | 0.0813 |
MP | Hf6CCl14 | data_[Hf24C4Cl56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [14.1058]
_cell_length_b [12.8663]
_cell_length_c [11.5428]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Hf6CCl14]
_chemical_formula_sum '[Hf24 C4 Cl56]'
_cell_volume [2094.8977]
_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
[
Hf Hf0 16 0.1146 0.4321 0.6163 1
Hf Hf1 8 0.0000 0.1431 0.8965 1
C C2 4 0.0000 0.0000 0.0000 1
Cl Cl3 16 0.1234 0.2384 0.0101 1
Cl Cl4 16 0.1237 0.0891 0.7544 1
Cl Cl5 8 0.0000 0.1529 0.2627 1
Cl Cl6 8 0.2500 0.5000 0.5000 1
Cl Cl7 8 0.2500 0.1474 0.2500 1
] | 1.376 | 0.0 | 0.3761 | 0.0 |
MP | CaSb4H6(SO8)2 | data_[Ca4Sb16H24S8O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sb 2.0500 1.4500 0.8300
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [25.2022]
_cell_length_b [5.7227]
_cell_length_c [10.2830]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.6980]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CaSb4H6(SO8)2]
_chemical_formula_sum '[Ca4 Sb16 H24 S8 O64]'
_cell_volume [1472.9347]
_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 0.0000 0.3182 0.2500 1
Sb Sb1 8 0.1830 0.4374 0.2300 1
Sb Sb2 8 0.2089 0.0028 0.4853 1
H H3 8 0.0504 0.0996 0.6225 1
H H4 8 0.0559 0.1444 0.7760 1
H H5 8 0.1191 0.0781 0.2183 1
S S6 8 0.0791 0.4852 0.4829 1
O O7 8 0.0477 0.3615 0.8848 1
O O8 8 0.0562 0.0198 0.7084 1
O O9 8 0.0608 0.2405 0.4541 1
O O10 8 0.0711 0.4490 0.1193 1
O O11 8 0.1381 0.4931 0.9711 1
O O12 8 0.1591 0.1052 0.2293 1
O O13 8 0.2371 0.3168 0.3845 1
O O14 8 0.2382 0.3156 0.1116 1
] | 3.523 | 0.005 | 0.5868 | 0.0088 |
MP | LiVOF3 | data_[Li2V2O2F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.3634]
_cell_length_b [5.2769]
_cell_length_c [5.9517]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.3326]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LiVOF3]
_chemical_formula_sum '[Li2 V2 O2 F6]'
_cell_volume [150.9653]
_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 0.2701 0.2625 0.5237 1
V V1 2 0.2695 0.5435 0.0010 1
O O2 2 0.4882 0.7948 0.0458 1
F F3 2 0.0344 0.2359 0.9787 1
F F4 2 0.0660 0.5523 0.6411 1
F F5 2 0.4287 0.4798 0.3606 1
] | 1.584 | 0.015 | 0.405 | 0.021 |
MP | Li3MnCoO5 | data_[Li12Mn4Co4O20]
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 [C2]
_cell_length_a [5.0950]
_cell_length_b [14.4706]
_cell_length_c [5.1421]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.7567]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li3MnCoO5]
_chemical_formula_sum '[Li12 Mn4 Co4 O20]'
_cell_volume [354.5056]
_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 2 0.0000 0.1013 0.5000 1
Li Li1 2 0.0000 0.2994 0.5000 1
Li Li2 2 0.0000 0.5029 0.5000 1
Li Li3 2 0.0000 0.6002 0.0000 1
Li Li4 2 0.0000 0.6958 0.5000 1
Li Li5 2 0.0000 0.9017 0.5000 1
Mn Mn6 2 0.0000 0.7984 0.0000 1
Mn Mn7 2 0.0000 0.9994 0.0000 1
Co Co8 2 0.0000 0.1957 0.0000 1
Co Co9 2 0.0000 0.4021 0.0000 1
O O10 4 0.2205 0.0958 0.2358 1
O O11 4 0.2265 0.9007 0.2325 1
O O12 4 0.2416 0.7091 0.2327 1
O O13 4 0.2482 0.9940 0.7867 1
O O14 4 0.2493 0.3020 0.2119 1
] | 1.673 | 0.051 | 0.4165 | 0.0552 |
MP | Sr7TiN6 | data_[Sr28Ti4N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ti 1.5400 1.4000 0.8517
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [11.7751]
_cell_length_b [6.6882]
_cell_length_c [13.9223]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Sr7TiN6]
_chemical_formula_sum '[Sr28 Ti4 N24]'
_cell_volume [1096.4354]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.0371 0.2661 0.4798 1
Sr Sr1 8 0.2082 0.1102 0.8793 1
Sr Sr2 8 0.2310 0.1600 0.1272 1
Sr Sr3 4 0.0000 0.4470 0.7500 1
Ti Ti4 4 0.0000 0.0582 0.2500 1
N N5 8 0.0584 0.1138 0.6485 1
N N6 8 0.1243 0.2335 0.2947 1
N N7 8 0.1642 0.4088 0.0027 1
] | 1.387 | 0.011 | 0.3777 | 0.0164 |
MP | Li4Mn3Co(PO4)4 | data_[Li4Mn3Co1P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.7748]
_cell_length_b [6.1188]
_cell_length_c [10.5286]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1994]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Li4Mn3Co(PO4)4]
_chemical_formula_sum '[Li4 Mn3 Co1 P4 O16]'
_cell_volume [307.5995]
_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 0.0007 0.2505 0.0008 1
Li Li1 2 0.5002 0.2510 0.4993 1
Mn Mn2 1 0.4786 0.5000 0.7806 1
Mn Mn3 1 0.5223 0.0000 0.2197 1
Mn Mn4 1 0.9772 0.0000 0.7178 1
Co Co5 1 0.0250 0.5000 0.2786 1
P P6 1 0.0807 0.0000 0.4060 1
P P7 1 0.4145 0.0000 0.9073 1
P P8 1 0.5880 0.5000 0.0959 1
P P9 1 0.9154 0.5000 0.5907 1
O O10 2 0.2093 0.2038 0.3355 1
O O11 2 0.2816 0.2018 0.8373 1
O O12 2 0.7240 0.2995 0.1660 1
O O13 2 0.7821 0.2988 0.6614 1
O O14 1 0.2105 0.0000 0.5420 1
O O15 1 0.2375 0.5000 0.5959 1
O O16 1 0.2657 0.5000 0.0991 1
O O17 1 0.2914 0.0000 0.0437 1
O O18 1 0.7082 0.5000 0.9586 1
O O19 1 0.7365 0.0000 0.9045 1
O O20 1 0.7592 0.0000 0.4048 1
O O21 1 0.7934 0.5000 0.4538 1
] | 1.985 | 0.015 | 0.4535 | 0.021 |
MP | K2Se2N | data_[K8Se8N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.1807]
_cell_length_b [6.2453]
_cell_length_c [9.0161]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9859]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K2Se2N]
_chemical_formula_sum '[K8 Se8 N4]'
_cell_volume [605.2150]
_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 0.1441 0.3420 0.6410 1
Se Se1 8 0.1556 0.1583 0.0002 1
N N2 4 0.0000 0.3164 0.2500 1
] | 0.191 | 0.902 | 0.1046 | 0.4276 |
MP | Rb2SmCl5 | data_[Rb8Sm4Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sm 1.1700 1.8500 1.2290
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.6642]
_cell_length_b [8.8292]
_cell_length_c [8.3551]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Rb2SmCl5]
_chemical_formula_sum '[Rb8 Sm4 Cl20]'
_cell_volume [1008.0010]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.1739 0.0004 0.5347 1
Sm Sm1 4 0.0019 0.2500 0.0708 1
Cl Cl2 8 0.0782 0.5393 0.1510 1
Cl Cl3 4 0.0137 0.2500 0.4017 1
Cl Cl4 4 0.1610 0.2500 0.8684 1
Cl Cl5 4 0.1915 0.7500 0.8355 1
] | 4.854 | 0.0 | 0.6657 | 0.0 |
MP | Nd2O3 | data_[Nd2O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.5011]
_cell_length_b [4.5011]
_cell_length_c [4.5011]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Nd2O3]
_chemical_formula_sum '[Nd2 O3]'
_cell_volume [91.1948]
_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
[
Nd Nd0 1 0.0000 0.0000 0.0000 1
Nd Nd1 1 0.5000 0.5000 0.5000 1
O O2 3 0.0000 0.5000 0.5000 1
] | 0.919 | 0.929 | 0.2998 | 0.4351 |
MP | CaCu3(GeO3)4 | data_[Ca2Cu6Ge8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Cu 1.9000 1.3500 0.8200
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Im-3]
_cell_length_a [7.3247]
_cell_length_b [7.3247]
_cell_length_c [7.3247]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [204]
_chemical_formula_structural [CaCu3(GeO3)4]
_chemical_formula_sum '[Ca2 Cu6 Ge8 O24]'
_cell_volume [392.9766]
_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 0.0000 1
Cu Cu1 6 0.0000 0.0000 0.5000 1
Ge Ge2 8 0.2500 0.2500 0.2500 1
O O3 24 0.0000 0.3007 0.1831 1
] | 0.703 | 0.114 | 0.255 | 0.1026 |
MP | TiBeAu2 | data_[Ti2Be2Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Be 1.5700 1.0500 0.5900
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.1981]
_cell_length_b [9.7315]
_cell_length_c [16.7141]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [TiBeAu2]
_chemical_formula_sum '[Ti2 Be2 Au4]'
_cell_volume [1496.0993]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.0000 0.5000 0.0000 1
Be Be1 2 0.0000 0.0000 0.0000 1
Au Au2 4 0.0000 0.2239 0.0000 1
] | 0.274 | 2.067 | 0.1358 | 0.667 |
MP | BaEr4Si5O17 | data_[Ba2Er8Si10O34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Er 1.2400 1.7500 1.0300
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.5537]
_cell_length_b [19.8993]
_cell_length_c [6.9055]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.6162]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaEr4Si5O17]
_chemical_formula_sum '[Ba2 Er8 Si10 O34]'
_cell_volume [731.2940]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.2420 0.7500 0.8136 1
Er Er1 4 0.3017 0.5386 0.1174 1
Er Er2 4 0.3528 0.1585 0.5193 1
Si Si3 4 0.1966 0.5610 0.5952 1
Si Si4 4 0.2296 0.1355 0.9939 1
Si Si5 2 0.0640 0.7500 0.2812 1
O O6 4 0.0182 0.6837 0.1293 1
O O7 4 0.0401 0.6286 0.6140 1
O O8 4 0.1021 0.0628 0.0187 1
O O9 4 0.3624 0.1736 0.2059 1
O O10 4 0.3703 0.5736 0.4391 1
O O11 4 0.3748 0.5337 0.8143 1
O O12 4 0.4228 0.1295 0.8518 1
O O13 2 0.0000 0.0000 0.5000 1
O O14 2 0.1366 0.2500 0.5849 1
O O15 2 0.3584 0.7500 0.4185 1
] | 4.782 | 0.0 | 0.662 | 0.0 |
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