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 | Sr2HoUO6 | data_[Sr8Ho4U4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ho 1.2300 1.7500 1.0410
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.6760]
_cell_length_b [8.6760]
_cell_length_c [8.6760]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Sr2HoUO6]
_chemical_formula_sum '[Sr8 Ho4 U4 O24]'
_cell_volume [653.0570]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.2500 0.2500 0.2500 1
Ho Ho1 4 0.0000 0.0000 0.5000 1
U U2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2459 1
] | 0.909 | 0.097 | 0.2978 | 0.0907 |
MP | Li3Cr3(NiO6)2 | data_[Li12Cr12Ni8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7823]
_cell_length_b [9.2266]
_cell_length_c [15.0156]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.3917]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li3Cr3(NiO6)2]
_chemical_formula_sum '[Li12 Cr12 Ni8 O48]'
_cell_volume [1004.0315]
_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 0.0125 0.7296 0.6789 1
Li Li1 4 0.2808 0.5097 0.3415 1
Li Li2 4 0.3804 0.5876 0.8022 1
Cr Cr3 4 0.0289 0.1129 0.1451 1
Cr Cr4 4 0.2649 0.6178 0.1479 1
Cr Cr5 4 0.4503 0.2478 0.4914 1
Ni Ni6 4 0.1199 0.5317 0.8822 1
Ni Ni7 4 0.3571 0.5305 0.6130 1
O O8 4 0.0203 0.2262 0.6936 1
O O9 4 0.1215 0.5773 0.1941 1
O O10 4 0.1237 0.5115 0.7454 1
O O11 4 0.1472 0.5855 0.0169 1
O O12 4 0.1497 0.1167 0.0932 1
O O13 4 0.1881 0.5568 0.4444 1
O O14 4 0.2411 0.1759 0.4348 1
O O15 4 0.2804 0.6940 0.6674 1
O O16 4 0.3868 0.6224 0.9438 1
O O17 4 0.4535 0.1657 0.8949 1
O O18 4 0.4710 0.5284 0.2278 1
O O19 4 0.4880 0.1329 0.0855 1
] | 0.728 | 0.063 | 0.2605 | 0.0651 |
MP | Mg3H12SeO9 | data_[Mg3H12Se1O9]
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
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.9106]
_cell_length_b [10.2708]
_cell_length_c [10.6294]
_cell_angle_alpha [86.2560]
_cell_angle_beta [67.4616]
_cell_angle_gamma [82.8764]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mg3H12SeO9]
_chemical_formula_sum '[Mg3 H12 Se1 O9]'
_cell_volume [891.3864]
_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 0.4849 0.0086 0.5106 1
Mg Mg1 1 0.8989 0.4399 0.9565 1
Mg Mg2 1 0.9929 0.9982 0.4805 1
H H3 1 0.5158 0.0810 0.1913 1
H H4 1 0.5402 0.3128 0.4286 1
H H5 1 0.5411 0.2857 0.2867 1
H H6 1 0.5780 0.1292 0.9769 1
H H7 1 0.6649 0.0291 0.8658 1
H H8 1 0.6970 0.4771 0.2069 1
H H9 1 0.6985 0.1019 0.1536 1
H H10 1 0.8699 0.1880 0.7934 1
H H11 1 0.9210 0.2692 0.0929 1
H H12 1 0.9332 0.3764 0.7265 1
H H13 1 0.9453 0.5380 0.7001 1
H H14 1 0.9680 0.1974 0.6398 1
Se Se15 1 0.0142 0.0620 0.9753 1
O O16 1 0.5209 0.3569 0.3513 1
O O17 1 0.5647 0.0886 0.9013 1
O O18 1 0.5890 0.1496 0.1630 1
O O19 1 0.7969 0.4941 0.1309 1
O O20 1 0.8854 0.0309 0.1332 1
O O21 1 0.8870 0.2512 0.7137 1
O O22 1 0.9222 0.0481 0.8670 1
O O23 1 0.9537 0.4654 0.7608 1
O O24 1 0.9783 0.2589 0.9935 1
] | 1.435 | 0.64 | 0.3846 | 0.3468 |
MP | As2PHBr3F11 | data_[As4P2H2Br6F22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
Br 2.9600 1.1500 0.8825
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.4073]
_cell_length_b [9.0642]
_cell_length_c [12.2521]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.7239]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [As2PHBr3F11]
_chemical_formula_sum '[As4 P2 H2 Br6 F22]'
_cell_volume [709.1588]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
As As0 2 0.1343 0.7500 0.1035 1
As As1 2 0.2056 0.7500 0.4147 1
P P2 2 0.4594 0.2500 0.1921 1
H H3 2 0.3398 0.2500 0.0894 1
Br Br4 4 0.3494 0.5568 0.7959 1
Br Br5 2 0.2437 0.2500 0.3162 1
F F6 4 0.0183 0.6140 0.3792 1
F F7 4 0.1404 0.5565 0.1106 1
F F8 4 0.3990 0.6145 0.4235 1
F F9 2 0.0230 0.7500 0.9677 1
F F10 2 0.1141 0.2500 0.8446 1
F F11 2 0.1662 0.7500 0.5540 1
F F12 2 0.2610 0.7500 0.2492 1
F F13 2 0.3919 0.7500 0.0624 1
] | 3.514 | 0.155 | 0.5862 | 0.1293 |
MP | LaMo5O8 | data_[La4Mo20O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.2868]
_cell_length_b [9.3681]
_cell_length_c [10.4575]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.2856]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LaMo5O8]
_chemical_formula_sum '[La4 Mo20 O32]'
_cell_volume [756.4536]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.2695 0.5236 0.0148 1
Mo Mo1 4 0.0062 0.6389 0.5858 1
Mo Mo2 4 0.1906 0.6191 0.3693 1
Mo Mo3 4 0.2034 0.1375 0.2087 1
Mo Mo4 4 0.3872 0.1390 0.0154 1
Mo Mo5 4 0.4000 0.6255 0.6873 1
O O6 4 0.0127 0.7401 0.9135 1
O O7 4 0.0350 0.5030 0.7585 1
O O8 4 0.1884 0.2289 0.3911 1
O O9 4 0.2095 0.7210 0.1951 1
O O10 4 0.3786 0.2189 0.6692 1
O O11 4 0.3942 0.7443 0.5081 1
O O12 4 0.4068 0.0140 0.3502 1
O O13 4 0.4079 0.5002 0.3562 1
] | 0.308 | 0.352 | 0.1474 | 0.2334 |
MP | Mg3H13C9NO13 | data_[Mg12H52C36N4O52]
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
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.5652]
_cell_length_b [10.0793]
_cell_length_c [18.5979]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.9894]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Mg3H13C9NO13]
_chemical_formula_sum '[Mg12 H52 C36 N4 O52]'
_cell_volume [1731.6357]
_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 0.3804 0.0788 0.1357 1
Mg Mg1 4 0.4286 0.1118 0.6902 1
Mg Mg2 2 0.0000 0.0000 0.0000 1
Mg Mg3 2 0.5000 0.0000 0.0000 1
H H4 4 0.0072 0.2123 0.5225 1
H H5 4 0.0245 0.1158 0.3928 1
H H6 4 0.0358 0.7108 0.2056 1
H H7 4 0.0875 0.1513 0.2164 1
H H8 4 0.1126 0.5766 0.9014 1
H H9 4 0.1312 0.2498 0.8993 1
H H10 4 0.2008 0.0405 0.7295 1
H H11 4 0.2355 0.6614 0.4233 1
H H12 4 0.2442 0.2193 0.3187 1
H H13 4 0.2486 0.0540 0.2847 1
H H14 4 0.2575 0.7178 0.7284 1
H H15 4 0.4715 0.7484 0.6227 1
H H16 4 0.4806 0.1073 0.5423 1
C C17 4 0.0593 0.1679 0.3570 1
C C18 4 0.1253 0.2289 0.5639 1
C C19 4 0.1535 0.5530 0.8619 1
C C20 4 0.1810 0.1284 0.2859 1
C C21 4 0.2270 0.5955 0.4675 1
C C22 4 0.2367 0.6402 0.6799 1
C C23 4 0.3101 0.0172 0.7913 1
C C24 4 0.4706 0.2142 0.5508 1
C C25 4 0.4864 0.6705 0.1676 1
N N26 4 0.1335 0.0759 0.3370 1
O O27 4 0.1088 0.6183 0.6139 1
O O28 4 0.1109 0.5952 0.4591 1
O O29 4 0.1657 0.1507 0.0675 1
O O30 4 0.2070 0.1307 0.6029 1
O O31 4 0.2108 0.6385 0.8446 1
O O32 4 0.3265 0.0038 0.8637 1
O O33 4 0.3402 0.5253 0.5250 1
O O34 4 0.3494 0.5793 0.6977 1
O O35 4 0.4108 0.0069 0.7814 1
O O36 4 0.4368 0.5583 0.1331 1
O O37 4 0.4456 0.1998 0.2487 1
O O38 4 0.4503 0.2436 0.6101 1
O O39 4 0.4782 0.2043 0.0031 1
] | 4.102 | 0.134 | 0.6239 | 0.1159 |
MP | V2Cu3H24(OF)12 | data_[V2Cu3H24O12F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.6092]
_cell_length_b [7.6133]
_cell_length_c [8.2959]
_cell_angle_alpha [91.7711]
_cell_angle_beta [90.0982]
_cell_angle_gamma [94.2048]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [V2Cu3H24(OF)12]
_chemical_formula_sum '[V2 Cu3 H24 O12 F12]'
_cell_volume [479.0640]
_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
[
V V0 1 0.0000 0.5000 0.0000 1
V V1 1 0.5000 0.0000 0.5000 1
Cu Cu2 1 0.0000 0.0000 0.0000 1
Cu Cu3 1 0.0000 0.5000 0.5000 1
Cu Cu4 1 0.5000 0.5000 0.0000 1
H H5 2 0.0731 0.8359 0.4437 1
H H6 2 0.1111 0.7955 0.7839 1
H H7 2 0.1207 0.1835 0.4865 1
H H8 2 0.2132 0.9877 0.7616 1
H H9 2 0.2348 0.9766 0.2240 1
H H10 2 0.2446 0.5519 0.3020 1
H H11 2 0.2787 0.8539 0.0733 1
H H12 2 0.2831 0.4630 0.7786 1
H H13 2 0.3268 0.6080 0.4779 1
H H14 2 0.3907 0.1708 0.0717 1
H H15 2 0.3983 0.2925 0.7610 1
H H16 2 0.4918 0.7366 0.7872 1
O O17 2 0.0334 0.2465 0.5489 1
O O18 2 0.0976 0.9256 0.7888 1
O O19 2 0.2396 0.9715 0.1021 1
O O20 2 0.2441 0.5211 0.4184 1
O O21 2 0.4039 0.4218 0.7890 1
O O22 2 0.4918 0.2582 0.0933 1
F F23 2 0.1016 0.2794 0.9696 1
F F24 2 0.1076 0.5814 0.7884 1
F F25 2 0.2185 0.5962 0.1125 1
F F26 2 0.2498 0.9916 0.4110 1
F F27 2 0.4064 0.0932 0.7056 1
F F28 2 0.4498 0.7649 0.5835 1
] | 0.008 | 0.021 | 0.0088 | 0.0275 |
MP | LaSm3(FeO3)4 | data_[La1Sm3Fe4O12]
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
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.4760]
_cell_length_b [7.8247]
_cell_length_c [5.6963]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0608]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [LaSm3(FeO3)4]
_chemical_formula_sum '[La1 Sm3 Fe4 O12]'
_cell_volume [244.0741]
_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 0.4882 0.5000 0.4489 1
Sm Sm1 1 0.0149 0.5000 0.9404 1
Sm Sm2 1 0.5148 0.0000 0.5639 1
Sm Sm3 1 0.9863 0.0000 0.0605 1
Fe Fe4 2 0.0005 0.2473 0.4997 1
Fe Fe5 2 0.4993 0.2480 0.0016 1
O O6 2 0.1940 0.2991 0.1946 1
O O7 2 0.2979 0.2959 0.7030 1
O O8 2 0.6985 0.1954 0.3011 1
O O9 2 0.7987 0.1961 0.7989 1
O O10 1 0.1031 0.0000 0.4645 1
O O11 1 0.3990 0.0000 0.9682 1
O O12 1 0.6001 0.5000 0.0236 1
O O13 1 0.9159 0.5000 0.5322 1
] | 1.506 | 0.01 | 0.3945 | 0.0152 |
MP | Cs2InBiF6 | data_[Cs8In4Bi4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
In 1.7800 1.5500 0.9400
Bi 2.0200 1.6000 1.0350
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.8634]
_cell_length_b [9.8634]
_cell_length_c [9.8634]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2InBiF6]
_chemical_formula_sum '[Cs8 In4 Bi4 F24]'
_cell_volume [959.5767]
_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 8 0.2500 0.2500 0.2500 1
In In1 4 0.0000 0.0000 0.5000 1
Bi Bi2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2317 1
] | 2.286 | 0.04 | 0.4851 | 0.0456 |
MP | Li2Fe2Si5O13 | data_[Li4Fe4Si10O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.5455]
_cell_length_b [7.6710]
_cell_length_c [9.8728]
_cell_angle_alpha [83.8777]
_cell_angle_beta [68.0813]
_cell_angle_gamma [74.2261]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2Fe2Si5O13]
_chemical_formula_sum '[Li4 Fe4 Si10 O26]'
_cell_volume [510.1736]
_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 0.1593 0.4080 0.7445 1
Li Li1 2 0.1847 0.0798 0.8675 1
Fe Fe2 2 0.0288 0.1562 0.6008 1
Fe Fe3 2 0.4409 0.8403 0.4009 1
Si Si4 2 0.1496 0.2230 0.2658 1
Si Si5 2 0.2142 0.6927 0.0435 1
Si Si6 2 0.2648 0.7658 0.7281 1
Si Si7 2 0.3085 0.4576 0.4079 1
Si Si8 2 0.3707 0.2951 0.9546 1
O O9 2 0.0228 0.7715 0.1842 1
O O10 2 0.0740 0.6927 0.7406 1
O O11 2 0.1589 0.0549 0.3805 1
O O12 2 0.2004 0.3997 0.3068 1
O O13 2 0.2113 0.4956 0.9946 1
O O14 2 0.2128 0.8299 0.8991 1
O O15 2 0.2375 0.6775 0.4226 1
O O16 2 0.2777 0.3243 0.5501 1
O O17 2 0.2956 0.1616 0.0963 1
O O18 2 0.3018 0.9364 0.6181 1
O O19 2 0.3693 0.2164 0.8100 1
O O20 2 0.4141 0.6811 0.0700 1
O O21 2 0.4501 0.5887 0.6900 1
] | 3.537 | 0.036 | 0.5877 | 0.042 |
MP | Ca3AsN | data_[Ca12As4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
As 2.1800 1.1500 0.6600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.7444]
_cell_length_b [9.5694]
_cell_length_c [6.7424]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ca3AsN]
_chemical_formula_sum '[Ca12 As4 N4]'
_cell_volume [435.1571]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.2172 0.5196 0.2172 1
Ca Ca1 4 0.0061 0.7500 0.5381 1
As As2 4 0.0165 0.2500 0.9979 1
N N3 4 0.0000 0.0000 0.5000 1
] | 0.894 | 0.0 | 0.2949 | 0.0 |
MP | Sb3RhPb4O13 | data_[Sb9Rh3Pb12O39]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Rh 2.2800 1.3500 0.7450
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [7.5776]
_cell_length_b [7.5776]
_cell_length_c [18.2149]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Sb3RhPb4O13]
_chemical_formula_sum '[Sb9 Rh3 Pb12 O39]'
_cell_volume [905.7741]
_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
[
Sb Sb0 9 0.0006 0.5003 1.0000 1
Rh Rh1 3 0.0000 0.0000 0.4995 1
Pb Pb2 9 0.0042 0.5021 0.5008 1
Pb Pb3 3 0.0000 0.0000 0.9986 1
O O4 9 0.0647 0.5323 0.1069 1
O O5 9 0.0696 0.5348 0.3570 1
O O6 9 0.1969 0.3938 0.2257 1
O O7 9 0.2027 0.7973 0.9771 1
O O8 3 0.0000 0.0000 0.1244 1
] | 0.265 | 0.0 | 0.1326 | 0.0 |
MP | BaCa(CO3)2 | data_[Ba2Ca2C4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.7061]
_cell_length_b [5.2690]
_cell_length_c [8.4910]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.5935]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [BaCa(CO3)2]
_chemical_formula_sum '[Ba2 Ca2 C4 O12]'
_cell_volume [285.9907]
_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 0.2838 0.5055 0.6367 1
Ca Ca1 2 0.2117 0.5008 0.1158 1
C C2 2 0.2488 0.0102 0.8827 1
C C3 2 0.2499 0.9892 0.3806 1
O O4 2 0.1391 0.8221 0.9141 1
O O5 2 0.1404 0.0124 0.4819 1
O O6 2 0.1758 0.2397 0.8828 1
O O7 2 0.3094 0.1878 0.3165 1
O O8 2 0.3138 0.7656 0.3498 1
O O9 2 0.4181 0.9667 0.8457 1
] | 4.773 | 0.014 | 0.6615 | 0.0199 |
MP | NaFeSO4F | data_[Na4Fe4S4O16F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.7760]
_cell_length_b [8.7905]
_cell_length_c [7.3515]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.6023]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaFeSO4F]
_chemical_formula_sum '[Na4 Fe4 S4 O16 F4]'
_cell_volume [401.2582]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.3382 0.7500 1
Fe Fe1 4 0.0000 0.0000 0.0000 1
S S2 4 0.0000 0.3191 0.2500 1
O O3 8 0.1065 0.2214 0.1486 1
O O4 8 0.1622 0.4198 0.3991 1
F F5 4 0.0000 0.0864 0.7500 1
] | 4.194 | 0.0 | 0.6294 | 0.0 |
MP | BaLuCo4O7 | data_[Ba4Lu4Co16O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Lu 1.2700 1.7500 1.0010
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [10.9956]
_cell_length_b [6.3100]
_cell_length_c [10.2839]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [BaLuCo4O7]
_chemical_formula_sum '[Ba4 Lu4 Co16 O28]'
_cell_volume [713.5241]
_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 0.1638 0.5066 0.0024 1
Lu Lu1 4 0.1699 0.4972 0.6273 1
Co Co2 4 0.0007 0.9995 0.0608 1
Co Co3 4 0.0830 0.7423 0.3201 1
Co Co4 4 0.0891 0.2547 0.3154 1
Co Co5 4 0.1727 0.0015 0.8172 1
O O6 4 0.0011 0.9930 0.2565 1
O O7 4 0.0064 0.4899 0.7593 1
O O8 4 0.0658 0.7237 0.5030 1
O O9 4 0.1004 0.2362 0.5053 1
O O10 4 0.1687 0.9543 0.0045 1
O O11 4 0.2444 0.2752 0.2212 1
O O12 4 0.2473 0.7812 0.2790 1
] | 0.808 | 0.012 | 0.2776 | 0.0176 |
MP | K2Ge3(BO5)2 | data_[K8Ge12B8O40]
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
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [16.1283]
_cell_length_b [6.2643]
_cell_length_c [12.0587]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.3845]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [K2Ge3(BO5)2]
_chemical_formula_sum '[K8 Ge12 B8 O40]'
_cell_volume [914.0908]
_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 0.1495 0.1935 0.3871 1
K K1 4 0.2382 0.4465 0.8858 1
Ge Ge2 4 0.0419 0.6786 0.1758 1
Ge Ge3 4 0.1242 0.9312 0.6836 1
Ge Ge4 2 0.0000 0.1026 0.0000 1
Ge Ge5 2 0.0000 0.3578 0.5000 1
B B6 4 0.0780 0.7017 0.4413 1
B B7 4 0.1409 0.4546 0.0774 1
O O8 4 0.0110 0.9459 0.8860 1
O O9 4 0.0434 0.7314 0.6761 1
O O10 4 0.0626 0.4802 0.9128 1
O O11 4 0.0674 0.1912 0.6589 1
O O12 4 0.1046 0.4974 0.5227 1
O O13 4 0.1224 0.2499 0.1222 1
O O14 4 0.1260 0.6847 0.3703 1
O O15 4 0.1350 0.8847 0.5481 1
O O16 4 0.1361 0.6416 0.1481 1
O O17 4 0.2464 0.9400 0.8719 1
] | 3.868 | 0.001 | 0.6095 | 0.0024 |
MP | Li3Sb(PO4)2 | data_[Li9Sb3P6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
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 [P-3]
_cell_length_a [8.7468]
_cell_length_b [8.7468]
_cell_length_c [7.2299]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [Li3Sb(PO4)2]
_chemical_formula_sum '[Li9 Sb3 P6 O24]'
_cell_volume [479.0300]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 6 0.0519 0.6872 0.8417 1
Li Li1 2 0.3333 0.6667 0.0242 1
Li Li2 1 0.0000 0.0000 0.0000 1
Sb Sb3 2 0.3333 0.6667 0.5455 1
Sb Sb4 1 0.0000 0.0000 0.5000 1
P P5 6 0.0248 0.6888 0.2574 1
O O6 6 0.0711 0.2029 0.7668 1
O O7 6 0.1189 0.7348 0.4466 1
O O8 6 0.1216 0.5155 0.7548 1
O O9 6 0.1563 0.7298 0.0972 1
] | 2.906 | 0.082 | 0.5407 | 0.0798 |
MP | LiCaRh | data_[Li4Ca4Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ca 1.0000 1.8000 1.1400
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.2100]
_cell_length_b [6.2100]
_cell_length_c [6.2100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [LiCaRh]
_chemical_formula_sum '[Li4 Ca4 Rh4]'
_cell_volume [239.4831]
_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 0.2500 0.2500 0.2500 1
Ca Ca1 4 0.0000 0.0000 0.5000 1
Rh Rh2 4 0.0000 0.0000 0.0000 1
] | 0.253 | 0.322 | 0.1283 | 0.2194 |
MP | Er3Sc2Al3O12 | data_[Er24Sc16Al24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Sc 1.3600 1.6000 0.8850
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.3833]
_cell_length_b [12.3833]
_cell_length_c [12.3833]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Er3Sc2Al3O12]
_chemical_formula_sum '[Er24 Sc16 Al24 O96]'
_cell_volume [1898.9089]
_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
[
Er Er0 24 0.0000 0.2500 0.1250 1
Sc Sc1 16 0.0000 0.0000 0.0000 1
Al Al2 24 0.0000 0.2500 0.3750 1
O O3 96 0.0308 0.0576 0.6571 1
] | 4.864 | 0.0 | 0.6662 | 0.0 |
MP | RbCrClO3 | data_[Rb4Cr4Cl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cr 1.6600 1.4000 0.9400
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.2863]
_cell_length_b [7.7648]
_cell_length_c [8.2563]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7058]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbCrClO3]
_chemical_formula_sum '[Rb4 Cr4 Cl4 O12]'
_cell_volume [531.1783]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.1851 0.1430 0.6341 1
Cr Cr1 4 0.2222 0.6255 0.6258 1
Cl Cl2 4 0.4453 0.7238 0.1386 1
O O3 4 0.0717 0.7396 0.1128 1
O O4 4 0.2066 0.5092 0.7889 1
O O5 4 0.2262 0.0000 0.9687 1
] | 2.816 | 0.058 | 0.5333 | 0.061 |
MP | Cs2InAsCl6 | data_[Cs8In4As4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
In 1.7800 1.5500 0.9400
As 2.1800 1.1500 0.6600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.0212]
_cell_length_b [11.0212]
_cell_length_c [11.0212]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2InAsCl6]
_chemical_formula_sum '[Cs8 In4 As4 Cl24]'
_cell_volume [1338.7083]
_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 8 0.2500 0.2500 0.2500 1
In In1 4 0.0000 0.0000 0.5000 1
As As2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2300 1
] | 1.352 | 0.114 | 0.3725 | 0.1026 |
MP | AlNiAg2F7 | data_[Al4Ni4Ag8F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Ni 1.9100 1.3500 0.7400
Ag 1.9300 1.6000 1.0867
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.2848]
_cell_length_b [10.1893]
_cell_length_c [7.6878]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [AlNiAg2F7]
_chemical_formula_sum '[Al4 Ni4 Ag8 F28]'
_cell_volume [570.6429]
_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 0.0000 0.0000 0.5000 1
Ni Ni1 4 0.2500 0.2500 0.2500 1
Ag Ag2 4 0.0000 0.0000 0.0000 1
Ag Ag3 4 0.2500 0.2500 0.7500 1
F F4 16 0.1791 0.1121 0.4281 1
F F5 8 0.0000 0.0842 0.7112 1
F F6 4 0.0000 0.2500 0.1399 1
] | 1.97 | 0.0 | 0.4518 | 0.0 |
MP | ErMg149 | data_[Er1Mg149]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [15.9639]
_cell_length_b [15.9639]
_cell_length_c [15.6034]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [ErMg149]
_chemical_formula_sum '[Er1 Mg149]'
_cell_volume [3443.7196]
_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
[
Er Er0 1 0.0000 0.0000 0.0000 1
Mg Mg1 12 0.0679 0.3354 0.1675 1
Mg Mg2 12 0.2005 0.0000 0.3334 1
Mg Mg3 12 0.4004 0.0002 0.3337 1
Mg Mg4 12 0.4657 0.1330 0.1665 1
Mg Mg5 6 0.0001 0.4001 0.0000 1
Mg Mg6 6 0.0026 0.2042 0.0000 1
Mg Mg7 6 0.0667 0.5333 0.1672 1
Mg Mg8 6 0.0667 0.3335 0.5000 1
Mg Mg9 6 0.0677 0.1354 0.1691 1
Mg Mg10 6 0.1999 0.5999 0.3337 1
Mg Mg11 6 0.2002 0.4004 0.3341 1
Mg Mg12 6 0.2641 0.1320 0.1648 1
Mg Mg13 6 0.2671 0.5342 0.1673 1
Mg Mg14 6 0.3997 0.1999 0.3329 1
Mg Mg15 6 0.4670 0.1341 0.5000 1
Mg Mg16 6 0.6000 0.2000 0.3328 1
Mg Mg17 3 0.0661 0.5330 0.5000 1
Mg Mg18 3 0.0668 0.1336 0.5000 1
Mg Mg19 3 0.2004 0.6002 0.0000 1
Mg Mg20 3 0.2014 0.4028 0.0000 1
Mg Mg21 3 0.2667 0.5335 0.5000 1
Mg Mg22 3 0.2670 0.1335 0.5000 1
Mg Mg23 3 0.4011 0.2006 0.0000 1
Mg Mg24 3 0.6000 0.4000 0.0000 1
Mg Mg25 2 0.0000 0.0000 0.3346 1
Mg Mg26 2 0.6667 0.3333 0.1661 1
Mg Mg27 1 0.6667 0.3333 0.5000 1
] | 0.28 | 0.005 | 0.1379 | 0.0088 |
MP | LiCoPO4 | data_[Li4Co4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.1393]
_cell_length_b [6.0768]
_cell_length_c [10.3571]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.4571]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiCoPO4]
_chemical_formula_sum '[Li4 Co4 P4 O16]'
_cell_volume [296.7246]
_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 0.0872 0.1391 0.4284 1
Co Co1 4 0.4543 0.6119 0.6583 1
P P2 4 0.1062 0.6493 0.3630 1
O O3 4 0.1937 0.6655 0.9751 1
O O4 4 0.2215 0.1387 0.2213 1
O O5 4 0.2293 0.0663 0.9469 1
O O6 4 0.2493 0.6652 0.2549 1
] | 3.073 | 0.081 | 0.5539 | 0.079 |
MP | Li3Mn2(CO3)4 | data_[Li3Mn2C4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.3663]
_cell_length_b [6.4357]
_cell_length_c [8.6196]
_cell_angle_alpha [84.1383]
_cell_angle_beta [72.7220]
_cell_angle_gamma [65.8186]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3Mn2(CO3)4]
_chemical_formula_sum '[Li3 Mn2 C4 O12]'
_cell_volume [259.2443]
_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 0.1792 0.9822 0.3535 1
Li Li1 1 0.2902 0.4764 0.1416 1
Li Li2 1 0.5097 0.0202 0.6514 1
Mn Mn3 1 0.6303 0.5074 0.5068 1
Mn Mn4 1 0.9112 0.9946 0.9956 1
C C5 1 0.3659 0.5872 0.7898 1
C C6 1 0.6977 0.9072 0.2979 1
C C7 1 0.7472 0.4075 0.2109 1
C C8 1 0.9039 0.0934 0.6997 1
O O9 1 0.1200 0.0726 0.7457 1
O O10 1 0.2202 0.6379 0.9371 1
O O11 1 0.2745 0.5335 0.6809 1
O O12 1 0.4965 0.4713 0.3231 1
O O13 1 0.5459 0.9692 0.1964 1
O O14 1 0.5891 0.8533 0.4451 1
O O15 1 0.6193 0.5883 0.7305 1
O O16 1 0.6987 0.0539 0.8042 1
O O17 1 0.7645 0.3489 0.0709 1
O O18 1 0.8851 0.1503 0.5517 1
O O19 1 0.9516 0.4106 0.2600 1
O O20 1 0.9547 0.8998 0.2489 1
] | 0.576 | 0.056 | 0.2248 | 0.0594 |
MP | La9Lu11(GaO4)12 | data_[La18Lu22Ga24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Lu 1.2700 1.7500 1.0010
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [18.3992]
_cell_length_b [13.0154]
_cell_length_c [12.9823]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.8114]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [La9Lu11(GaO4)12]
_chemical_formula_sum '[La18 Lu22 Ga24 O96]'
_cell_volume [2205.5445]
_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 0.1248 0.2502 0.3750 1
La La1 4 0.1254 0.7493 0.8764 1
La La2 4 0.2498 0.4998 0.6246 1
La La3 2 0.0000 0.1254 0.0000 1
La La4 2 0.0000 0.3746 0.5000 1
La La5 2 0.0000 0.8759 0.5000 1
Lu Lu6 4 0.0014 0.5002 0.7549 1
Lu Lu7 4 0.0019 0.0006 0.7505 1
Lu Lu8 4 0.2488 0.7467 0.2483 1
Lu Lu9 4 0.2490 0.5008 0.1243 1
Lu Lu10 4 0.2492 0.2524 0.2480 1
Lu Lu11 2 0.0000 0.6244 0.0000 1
Ga Ga12 4 0.1245 0.7491 0.3728 1
Ga Ga13 4 0.1259 0.2500 0.8758 1
Ga Ga14 4 0.2485 0.5008 0.3702 1
Ga Ga15 4 0.2499 0.5000 0.8778 1
Ga Ga16 2 0.0000 0.1242 0.5000 1
Ga Ga17 2 0.0000 0.3787 0.0000 1
Ga Ga18 2 0.0000 0.6251 0.5000 1
Ga Ga19 2 0.0000 0.8721 0.0000 1
O O20 4 0.0313 0.1558 0.8376 1
O O21 4 0.0313 0.3446 0.7258 1
O O22 4 0.0316 0.8439 0.3377 1
O O23 4 0.0320 0.6555 0.2194 1
O O24 4 0.0548 0.9678 0.1495 1
O O25 4 0.0550 0.5315 0.4592 1
O O26 4 0.0582 0.4767 0.9684 1
O O27 4 0.0614 0.0314 0.6547 1
O O28 4 0.0912 0.7733 0.0377 1
O O29 4 0.0937 0.2824 0.1496 1
O O30 4 0.0947 0.2184 0.5386 1
O O31 4 0.0949 0.7183 0.6516 1
O O32 4 0.1554 0.4443 0.3733 1
O O33 4 0.1556 0.0553 0.4387 1
O O34 4 0.1589 0.9462 0.9322 1
O O35 4 0.1589 0.5531 0.8864 1
O O36 4 0.1913 0.5907 0.2147 1
O O37 4 0.1946 0.0948 0.1621 1
O O38 4 0.1954 0.4048 0.7280 1
O O39 4 0.1971 0.9099 0.6745 1
O O40 4 0.2179 0.3121 0.0613 1
O O41 4 0.2183 0.6949 0.5631 1
O O42 4 0.2187 0.1885 0.8753 1
O O43 4 0.2193 0.8056 0.3742 1
] | 3.258 | 0.014 | 0.5679 | 0.0199 |
MP | Ba3Y2Br12 | data_[Ba12Y8Br48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.5021]
_cell_length_b [13.0082]
_cell_length_c [19.1484]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.4906]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba3Y2Br12]
_chemical_formula_sum '[Ba12 Y8 Br48]'
_cell_volume [2439.9281]
_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 0.1677 0.7199 0.6958 1
Ba Ba1 4 0.2827 0.0095 0.4754 1
Ba Ba2 4 0.2926 0.1102 0.8092 1
Y Y3 4 0.1243 0.6497 0.4345 1
Y Y4 4 0.3377 0.1765 0.1453 1
Br Br5 4 0.0467 0.7002 0.8030 1
Br Br6 4 0.0503 0.5466 0.1471 1
Br Br7 4 0.0748 0.0213 0.2122 1
Br Br8 4 0.0839 0.2495 0.5771 1
Br Br9 4 0.2008 0.5227 0.5866 1
Br Br10 4 0.2126 0.2236 0.9547 1
Br Br11 4 0.2603 0.6954 0.0742 1
Br Br12 4 0.3449 0.5794 0.4647 1
Br Br13 4 0.3984 0.1547 0.3163 1
Br Br14 4 0.4124 0.1184 0.6920 1
Br Br15 4 0.4183 0.6242 0.9148 1
Br Br16 4 0.4361 0.6118 0.3199 1
] | 3.546 | 0.056 | 0.5883 | 0.0594 |
MP | LiFe8(BO3)8 | data_[Li1Fe8B8O24]
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
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2430]
_cell_length_b [9.1028]
_cell_length_c [11.3345]
_cell_angle_alpha [112.8113]
_cell_angle_beta [102.3368]
_cell_angle_gamma [91.2542]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiFe8(BO3)8]
_chemical_formula_sum '[Li1 Fe8 B8 O24]'
_cell_volume [483.8240]
_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 0.2388 0.5926 0.8458 1
Fe Fe1 1 0.0178 0.0218 0.3707 1
Fe Fe2 1 0.2316 0.5564 0.1177 1
Fe Fe3 1 0.2663 0.9495 0.8751 1
Fe Fe4 1 0.4935 0.4702 0.6235 1
Fe Fe5 1 0.5165 0.5242 0.3713 1
Fe Fe6 1 0.7323 0.0586 0.1227 1
Fe Fe7 1 0.7505 0.4220 0.8746 1
Fe Fe8 1 0.9801 0.9771 0.6249 1
B B9 1 0.0288 0.6876 0.3726 1
B B10 1 0.2341 0.2306 0.1237 1
B B11 1 0.2651 0.2653 0.8731 1
B B12 1 0.4715 0.8094 0.6230 1
B B13 1 0.5251 0.1872 0.3718 1
B B14 1 0.7338 0.7288 0.1217 1
B B15 1 0.7631 0.7679 0.8726 1
B B16 1 0.9796 0.3085 0.6258 1
O O17 1 0.0220 0.7809 0.8693 1
O O18 1 0.0319 0.1504 0.5667 1
O O19 1 0.0962 0.1192 0.8255 1
O O20 1 0.1556 0.4122 0.9185 1
O O21 1 0.1586 0.4349 0.6525 1
O O22 1 0.2525 0.8472 0.6781 1
O O23 1 0.2529 0.6565 0.3220 1
O O24 1 0.3609 0.0671 0.3646 1
O O25 1 0.3659 0.0976 0.0687 1
O O26 1 0.3724 0.3834 0.1712 1
O O27 1 0.4715 0.7076 0.1114 1
O O28 1 0.4728 0.3473 0.4269 1
O O29 1 0.5127 0.6476 0.5676 1
O O30 1 0.5181 0.2577 0.8732 1
O O31 1 0.6116 0.6185 0.8220 1
O O32 1 0.6353 0.9245 0.6231 1
O O33 1 0.6356 0.9023 0.9278 1
O O34 1 0.7456 0.3354 0.6641 1
O O35 1 0.7516 0.1579 0.3232 1
O O36 1 0.8630 0.5693 0.3688 1
O O37 1 0.8695 0.8837 0.1732 1
O O38 1 0.8721 0.5987 0.0761 1
O O39 1 0.9815 0.8480 0.4294 1
O O40 1 0.9827 0.2101 0.1287 1
] | 1.267 | 0.086 | 0.3596 | 0.0827 |
MP | Li2Mn3F8 | data_[Li6Mn9F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.3264]
_cell_length_b [6.3264]
_cell_length_c [15.3032]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li2Mn3F8]
_chemical_formula_sum '[Li6 Mn9 F24]'
_cell_volume [530.4242]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 6 0.0000 0.0000 0.1288 1
Mn Mn1 9 0.0000 0.5000 0.0000 1
F F2 18 0.0108 0.5054 0.4102 1
F F3 6 0.0000 0.0000 0.4036 1
] | 3.381 | 0.092 | 0.5768 | 0.0871 |
MP | Mn9(PO4)8 | data_[Mn9P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.9234]
_cell_length_b [8.9819]
_cell_length_c [9.2842]
_cell_angle_alpha [112.1477]
_cell_angle_beta [99.8374]
_cell_angle_gamma [102.2671]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mn9(PO4)8]
_chemical_formula_sum '[Mn9 P8 O32]'
_cell_volume [647.0711]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.2201 0.7038 0.9471 1
Mn Mn1 2 0.2827 0.1250 0.5601 1
Mn Mn2 2 0.3253 0.6954 0.4510 1
Mn Mn3 1 0.0000 0.0000 0.0000 1
Mn Mn4 1 0.0000 0.5000 0.5000 1
Mn Mn5 1 0.5000 0.5000 0.0000 1
P P6 2 0.0507 0.8842 0.6523 1
P P7 2 0.1490 0.3764 0.0970 1
P P8 2 0.3415 0.5384 0.7193 1
P P9 2 0.4051 0.9564 0.2950 1
O O10 2 0.0265 0.6686 0.0043 1
O O11 2 0.0850 0.8878 0.8245 1
O O12 2 0.1206 0.7477 0.5532 1
O O13 2 0.1251 0.0581 0.6588 1
O O14 2 0.1334 0.1697 0.4166 1
O O15 2 0.1608 0.5254 0.7190 1
O O16 2 0.1654 0.4826 0.2787 1
O O17 2 0.1767 0.2034 0.0703 1
O O18 2 0.2666 0.4763 0.0367 1
O O19 2 0.2908 0.8569 0.3591 1
O O20 2 0.3186 0.9294 0.1253 1
O O21 2 0.3739 0.5665 0.5764 1
O O22 2 0.3916 0.3874 0.7280 1
O O23 2 0.4237 0.6884 0.8941 1
O O24 2 0.4379 0.0873 0.7089 1
O O25 2 0.4418 0.1447 0.4241 1
] | 0.244 | 0.044 | 0.125 | 0.0492 |
MP | Cs2Se | data_[Cs12Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.7412]
_cell_length_b [5.7412]
_cell_length_c [33.4281]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Cs2Se]
_chemical_formula_sum '[Cs12 Se6]'
_cell_volume [954.2185]
_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
[
Cs Cs0 6 0.0000 0.0000 0.1218 1
Cs Cs1 6 0.0000 0.0000 0.2958 1
Se Se2 6 0.0000 0.0000 0.4127 1
] | 1.575 | 0.069 | 0.4038 | 0.0698 |
MP | CsSbWO6 | data_[Cs4Sb4W4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sb 2.0500 1.4500 0.8300
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.3274]
_cell_length_b [7.4339]
_cell_length_c [10.5021]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [CsSbWO6]
_chemical_formula_sum '[Cs4 Sb4 W4 O24]'
_cell_volume [572.0599]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.2500 0.1228 1
Sb Sb1 4 0.2500 0.2500 0.7500 1
W W2 4 0.0000 0.0000 0.5000 1
O O3 16 0.1877 0.0577 0.6229 1
O O4 4 0.0000 0.2500 0.4417 1
O O5 4 0.0000 0.2500 0.8235 1
] | 0.114 | 0.0 | 0.0711 | 0.0 |
MP | MnNiP2O7 | data_[Mn2Ni2P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
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]
_cell_length_a [6.5987]
_cell_length_b [8.4816]
_cell_length_c [4.5478]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.6875]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [MnNiP2O7]
_chemical_formula_sum '[Mn2 Ni2 P4 O14]'
_cell_volume [248.3137]
_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 2 0.0000 0.4123 0.5000 1
Ni Ni1 2 0.0000 0.0351 0.5000 1
P P2 4 0.2156 0.7122 0.9084 1
O O3 4 0.1272 0.2189 0.7882 1
O O4 4 0.2044 0.8676 0.7354 1
O O5 4 0.2438 0.5682 0.7144 1
O O6 2 0.0000 0.6727 0.0000 1
] | 3.029 | 0.002 | 0.5505 | 0.0042 |
MP | TbGaO3 | data_[Tb4Ga4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.6040]
_cell_length_b [7.6596]
_cell_length_c [5.3210]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TbGaO3]
_chemical_formula_sum '[Tb4 Ga4 O12]'
_cell_volume [228.3972]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.0662 0.7500 0.0191 1
Ga Ga1 4 0.0000 0.0000 0.5000 1
O O2 8 0.1980 0.0560 0.8036 1
O O3 4 0.0374 0.2500 0.3912 1
] | 3.922 | 0.047 | 0.6129 | 0.0518 |
MP | LaNb2CuBrO7 | data_[La4Nb8Cu4Br4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Nb 1.6000 1.4500 0.8200
Cu 1.9000 1.3500 0.8200
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [7.9020]
_cell_length_b [7.9324]
_cell_length_c [11.7849]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [LaNb2CuBrO7]
_chemical_formula_sum '[La4 Nb8 Cu4 Br4 O28]'
_cell_volume [738.7045]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0000 0.2366 0.0000 1
Nb Nb1 8 0.2483 0.4998 0.1891 1
Cu Cu2 4 0.2283 0.5052 0.5000 1
Br Br3 4 0.0561 0.7705 0.5000 1
O O4 8 0.2206 0.5003 0.3414 1
O O5 8 0.2498 0.2500 0.1514 1
O O6 4 0.0000 0.0000 0.1824 1
O O7 4 0.0000 0.5000 0.1336 1
O O8 4 0.1986 0.0000 0.0000 1
] | 0.231 | 0.04 | 0.1201 | 0.0456 |
MP | K2ZnCl4 | data_[K8Zn4Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zn 1.6500 1.3500 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.0521]
_cell_length_b [7.4005]
_cell_length_c [12.7451]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K2ZnCl4]
_chemical_formula_sum '[K8 Zn4 Cl16]'
_cell_volume [853.7962]
_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 0.0051 0.7500 0.3141 1
K K1 4 0.1324 0.2500 0.0849 1
Zn Zn2 4 0.2186 0.2500 0.4190 1
Cl Cl3 8 0.1964 0.5010 0.8314 1
Cl Cl4 4 0.0296 0.7500 0.5655 1
Cl Cl5 4 0.1667 0.7500 0.0807 1
] | 4.396 | 0.014 | 0.6411 | 0.0199 |
MP | Nd2Si2O7 | data_[Nd8Si8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7374]
_cell_length_b [6.8226]
_cell_length_c [12.9525]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8879]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Nd2Si2O7]
_chemical_formula_sum '[Nd8 Si8 O28]'
_cell_volume [563.3218]
_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 0.1438 0.6780 0.3449 1
Nd Nd1 4 0.4708 0.6082 0.1387 1
Si Si2 4 0.1044 0.1725 0.4143 1
Si Si3 4 0.2936 0.0787 0.1079 1
O O4 4 0.0985 0.2185 0.0290 1
O O5 4 0.1231 0.5879 0.1584 1
O O6 4 0.2010 0.1737 0.8463 1
O O7 4 0.2083 0.0125 0.2076 1
O O8 4 0.2755 0.5103 0.9497 1
O O9 4 0.3371 0.6049 0.5390 1
O O10 4 0.4994 0.2199 0.1652 1
] | 4.776 | 0.006 | 0.6617 | 0.0101 |
MP | SiH17C11N | data_[Si2H34C22N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.6674]
_cell_length_b [8.5463]
_cell_length_c [10.3991]
_cell_angle_alpha [105.0450]
_cell_angle_beta [92.6936]
_cell_angle_gamma [110.2116]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SiH17C11N]
_chemical_formula_sum '[Si2 H34 C22 N2]'
_cell_volume [610.4911]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 2 0.3316 0.4257 0.4375 1
H H1 2 0.0145 0.8512 0.0428 1
H H2 2 0.0402 0.2180 0.4840 1
H H3 2 0.0769 0.5216 0.3720 1
H H4 2 0.0993 0.1245 0.3280 1
H H5 2 0.1615 0.4288 0.2292 1
H H6 2 0.1657 0.8037 0.1481 1
H H7 2 0.2150 0.5556 0.0018 1
H H8 2 0.2186 0.2691 0.7286 1
H H9 2 0.2223 0.1339 0.4816 1
H H10 2 0.2446 0.0064 0.1105 1
H H11 2 0.2799 0.0012 0.8636 1
H H12 2 0.2944 0.6465 0.3308 1
H H13 2 0.3036 0.8507 0.5454 1
H H14 2 0.3311 0.3475 0.8982 1
H H15 2 0.4249 0.0410 0.6811 1
H H16 2 0.4564 0.0947 0.3991 1
H H17 2 0.4661 0.3685 0.7651 1
C C18 2 0.1589 0.2048 0.4325 1
C C19 2 0.1616 0.8661 0.0686 1
C C20 2 0.2064 0.5155 0.3333 1
C C21 2 0.2360 0.7871 0.9471 1
C C22 2 0.2546 0.6259 0.9270 1
C C23 2 0.2894 0.8732 0.8497 1
C C24 2 0.3227 0.5502 0.8141 1
C C25 2 0.3358 0.3751 0.8008 1
C C26 2 0.3579 0.8029 0.7352 1
C C27 2 0.3750 0.6385 0.7156 1
C C28 2 0.4109 0.9052 0.6357 1
N N29 2 0.4435 0.5643 0.5994 1
] | 4.014 | 0.101 | 0.6186 | 0.0936 |
MP | K2B2Se7 | data_[K8B8Se28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
B 2.0400 0.8500 0.4100
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.9129]
_cell_length_b [7.3033]
_cell_length_c [12.5670]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.7162]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K2B2Se7]
_chemical_formula_sum '[K8 B8 Se28]'
_cell_volume [1242.3897]
_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 0.1044 0.2223 0.5237 1
B B1 8 0.1164 0.2734 0.8488 1
Se Se2 8 0.0827 0.0154 0.7712 1
Se Se3 8 0.1294 0.3031 0.0192 1
Se Se4 8 0.2289 0.3785 0.8327 1
Se Se5 4 0.0000 0.4560 0.7500 1
] | 1.641 | 0.0 | 0.4124 | 0.0 |
MP | RbLaTa2O7 | data_[Rb1La1Ta2O7]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
La 1.1000 1.9500 1.1720
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.9104]
_cell_length_b [3.9104]
_cell_length_c [11.3145]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [RbLaTa2O7]
_chemical_formula_sum '[Rb1 La1 Ta2 O7]'
_cell_volume [173.0114]
_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 0.5000 0.5000 0.5000 1
La La1 1 0.5000 0.5000 0.0000 1
Ta Ta2 2 0.0000 0.0000 0.2037 1
O O3 4 0.0000 0.5000 0.1656 1
O O4 2 0.0000 0.0000 0.3630 1
O O5 1 0.0000 0.0000 0.0000 1
] | 2.285 | 0.021 | 0.485 | 0.0275 |
MP | Te(HO)6 | data_[Te2H12O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [5.5491]
_cell_length_b [5.5491]
_cell_length_c [8.9497]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Te(HO)6]
_chemical_formula_sum '[Te2 H12 O12]'
_cell_volume [275.5881]
_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
[
Te Te0 2 0.0000 0.0000 0.0000 1
H H1 8 0.0987 0.3034 0.5000 1
H H2 4 0.0000 0.0000 0.3157 1
O O3 8 0.2349 0.2611 0.0000 1
O O4 4 0.0000 0.0000 0.2088 1
] | 1.573 | 0.191 | 0.4035 | 0.1509 |
MP | MgTi3ZnNiO9 | data_[Mg2Ti6Zn2Ni2O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ti 1.5400 1.4000 0.8517
Zn 1.6500 1.3500 0.8800
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [5.1004]
_cell_length_b [5.1004]
_cell_length_c [14.0641]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [MgTi3ZnNiO9]
_chemical_formula_sum '[Mg2 Ti6 Zn2 Ni2 O18]'
_cell_volume [316.8439]
_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 0.0000 0.0000 0.6463 1
Mg Mg1 1 0.3333 0.6667 0.3136 1
Ti Ti2 1 0.0000 0.0000 0.1454 1
Ti Ti3 1 0.0000 0.0000 0.8551 1
Ti Ti4 1 0.3333 0.6667 0.5234 1
Ti Ti5 1 0.3333 0.6667 0.8095 1
Ti Ti6 1 0.6667 0.3333 0.1895 1
Ti Ti7 1 0.6667 0.3333 0.4766 1
Zn Zn8 1 0.3333 0.6667 0.0250 1
Zn Zn9 1 0.6667 0.3333 0.9733 1
Ni Ni10 1 0.0000 0.0000 0.3512 1
Ni Ni11 1 0.6667 0.3333 0.6842 1
O O12 3 0.0174 0.6479 0.4204 1
O O13 3 0.0186 0.7026 0.7532 1
O O14 3 0.0379 0.3500 0.9123 1
O O15 3 0.3171 0.0212 0.2475 1
O O16 3 0.3497 0.3123 0.0884 1
O O17 3 0.3717 0.0169 0.5804 1
] | 3.069 | 0.011 | 0.5536 | 0.0164 |
MP | Sm2MgSe4 | data_[Sm8Mg4Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Mg 1.3100 1.5000 0.8600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [8.6892]
_cell_length_b [8.6892]
_cell_length_c [9.1038]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Sm2MgSe4]
_chemical_formula_sum '[Sm8 Mg4 Se16]'
_cell_volume [687.3554]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 8 0.1312 0.2500 0.6250 1
Mg Mg1 4 0.0000 0.0000 0.0000 1
Se Se2 16 0.0676 0.1972 0.3094 1
] | 1.763 | 0.079 | 0.4277 | 0.0775 |
MP | KGaBr4 | data_[K18Ga18Br72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ga 1.8100 1.3000 0.7600
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [23.0009]
_cell_length_b [23.0009]
_cell_length_c [9.0911]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [KGaBr4]
_chemical_formula_sum '[K18 Ga18 Br72]'
_cell_volume [4165.2194]
_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
[
K K0 18 0.1354 0.4603 0.0580 1
Ga Ga1 18 0.1396 0.4639 0.5478 1
Br Br2 18 0.0147 0.2772 0.0620 1
Br Br3 18 0.0833 0.2277 0.7201 1
Br Br4 18 0.1252 0.0328 0.9968 1
Br Br5 18 0.1556 0.3859 0.4081 1
] | 3.666 | 0.0 | 0.5964 | 0.0 |
MP | VXe2F17 | data_[V4Xe8F68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Xe 2.6000 2.16 0.6200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.1634]
_cell_length_b [9.0204]
_cell_length_c [18.2731]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.3870]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [VXe2F17]
_chemical_formula_sum '[V4 Xe8 F68]'
_cell_volume [1341.1164]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.2273 0.1584 0.4786 1
Xe Xe1 4 0.1158 0.7187 0.3789 1
Xe Xe2 4 0.4058 0.6984 0.1569 1
F F3 4 0.0185 0.5825 0.2840 1
F F4 4 0.0194 0.5714 0.4257 1
F F5 4 0.0467 0.1576 0.4934 1
F F6 4 0.1093 0.1943 0.6795 1
F F7 4 0.1258 0.2408 0.8856 1
F F8 4 0.1433 0.5222 0.9160 1
F F9 4 0.1890 0.6785 0.8047 1
F F10 4 0.2484 0.6435 0.6497 1
F F11 4 0.2798 0.7455 0.5207 1
F F12 4 0.2802 0.5685 0.1969 1
F F13 4 0.3084 0.5862 0.4071 1
F F14 4 0.3087 0.1836 0.0411 1
F F15 4 0.3282 0.0341 0.5721 1
F F16 4 0.3974 0.0650 0.2992 1
F F17 4 0.4061 0.1341 0.4640 1
F F18 4 0.4477 0.1440 0.8487 1
F F19 4 0.4895 0.2412 0.7261 1
] | 2.444 | 0.0 | 0.5003 | 0.0 |
MP | TiFeO4 | data_[Ti4Fe4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222]
_cell_length_a [5.3822]
_cell_length_b [9.5955]
_cell_length_c [5.3899]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [21]
_chemical_formula_structural [TiFeO4]
_chemical_formula_sum '[Ti4 Fe4 O16]'
_cell_volume [278.3626]
_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
[
Ti Ti0 4 0.2500 0.2500 0.2447 1
Fe Fe1 2 0.0000 0.0000 0.0000 1
Fe Fe2 2 0.0000 0.5000 0.5000 1
O O3 8 0.2432 0.4575 0.2596 1
O O4 4 0.0000 0.2075 0.0000 1
O O5 4 0.0000 0.2985 0.5000 1
] | 0.317 | 0.117 | 0.1505 | 0.1046 |
MP | Li2Ti7O15 | data_[Li4Ti14O30]
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 [C2/m]
_cell_length_a [18.2443]
_cell_length_b [2.9896]
_cell_length_c [9.5541]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.7396]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li2Ti7O15]
_chemical_formula_sum '[Li4 Ti14 O30]'
_cell_volume [515.0552]
_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 0.1589 0.0000 0.7235 1
Ti Ti1 4 0.0038 0.5000 0.6606 1
Ti Ti2 4 0.1822 0.5000 0.0511 1
Ti Ti3 4 0.1894 0.0000 0.3990 1
Ti Ti4 2 0.0000 0.0000 0.0000 1
O O5 4 0.0126 0.0000 0.2110 1
O O6 4 0.0732 0.5000 0.0083 1
O O7 4 0.0979 0.5000 0.6975 1
O O8 4 0.1253 0.5000 0.3925 1
O O9 4 0.1874 0.0000 0.1842 1
O O10 4 0.2006 0.0000 0.9247 1
O O11 4 0.2306 0.0000 0.5971 1
O O12 2 0.0000 0.0000 0.5000 1
] | 1.536 | 0.079 | 0.3986 | 0.0775 |
MP | Fe13Si2(SbO14)2 | data_[Fe13Si2Sb2O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
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 [P-1]
_cell_length_a [5.6458]
_cell_length_b [8.9676]
_cell_length_c [11.5820]
_cell_angle_alpha [84.4522]
_cell_angle_beta [81.1154]
_cell_angle_gamma [78.5442]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Fe13Si2(SbO14)2]
_chemical_formula_sum '[Fe13 Si2 Sb2 O28]'
_cell_volume [566.4937]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.0688 0.3416 0.3035 1
Fe Fe1 2 0.2266 0.6526 0.1656 1
Fe Fe2 2 0.2454 0.0649 0.4502 1
Fe Fe3 2 0.3311 0.3796 0.7240 1
Fe Fe4 2 0.3352 0.6617 0.8690 1
Fe Fe5 2 0.4429 0.9869 0.1476 1
Fe Fe6 1 0.0000 0.0000 0.0000 1
Si Si7 2 0.2252 0.3102 0.0092 1
Sb Sb8 2 0.1123 0.0213 0.7177 1
O O9 2 0.0020 0.5597 0.2884 1
O O10 2 0.0557 0.9001 0.4193 1
O O11 2 0.0707 0.6475 0.9988 1
O O12 2 0.1331 0.1245 0.2746 1
O O13 2 0.1390 0.8818 0.1521 1
O O14 2 0.2071 0.2896 0.4335 1
O O15 2 0.2633 0.8864 0.8515 1
O O16 2 0.2722 0.6116 0.7249 1
O O17 2 0.3006 0.1234 0.0073 1
O O18 2 0.3065 0.3668 0.1290 1
O O19 2 0.3271 0.1647 0.7504 1
O O20 2 0.3590 0.6414 0.3217 1
O O21 2 0.3864 0.3967 0.8990 1
O O22 2 0.3865 0.9493 0.5944 1
] | 0.017 | 0.279 | 0.0161 | 0.1983 |
MP | O2 | data_[O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [4.7247]
_cell_length_b [4.7297]
_cell_length_c [4.6260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.7117]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [O2]
_chemical_formula_sum '[O4]'
_cell_volume [93.1405]
_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
[
O O0 4 0.0627 0.0000 0.1479 1
] | 1.426 | 0.002 | 0.3833 | 0.0042 |
MP | Ni4P2O9 | data_[Ni16P8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.4947]
_cell_length_b [11.1027]
_cell_length_c [9.2352]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8929]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ni4P2O9]
_chemical_formula_sum '[Ni16 P8 O36]'
_cell_volume [640.4827]
_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
[
Ni Ni0 4 0.0626 0.5948 0.8853 1
Ni Ni1 4 0.1792 0.6009 0.5386 1
Ni Ni2 4 0.2300 0.1210 0.2516 1
Ni Ni3 4 0.4543 0.1326 0.6823 1
P P4 4 0.2449 0.6317 0.1862 1
P P5 4 0.2945 0.1707 0.9238 1
O O6 4 0.1075 0.6148 0.2976 1
O O7 4 0.1375 0.7177 0.0538 1
O O8 4 0.1636 0.0946 0.0108 1
O O9 4 0.1650 0.1897 0.7541 1
O O10 4 0.2429 0.5102 0.0983 1
O O11 4 0.2550 0.5597 0.7664 1
O O12 4 0.3314 0.1968 0.4755 1
O O13 4 0.4705 0.6754 0.2673 1
O O14 4 0.4960 0.1036 0.9145 1
] | 3.227 | 0.037 | 0.5656 | 0.0429 |
MP | CaAl2Si3W3O10 | data_[Ca4Al8Si12W12O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [6.6287]
_cell_length_b [20.3911]
_cell_length_c [10.1785]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.0558]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [CaAl2Si3W3O10]
_chemical_formula_sum '[Ca4 Al8 Si12 W12 O40]'
_cell_volume [1308.0469]
_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 0.4843 0.1603 0.7303 1
Al Al1 4 0.1964 0.0456 0.1959 1
Al Al2 4 0.2817 0.7926 0.8978 1
Si Si3 4 0.0786 0.0779 0.4733 1
Si Si4 4 0.1243 0.3724 0.8027 1
Si Si5 4 0.4121 0.3220 0.6297 1
W W6 4 0.0698 0.4516 0.4834 1
W W7 4 0.1710 0.1436 0.9084 1
W W8 4 0.3236 0.4499 0.2249 1
O O9 4 0.0095 0.3153 0.8621 1
O O10 4 0.0485 0.1144 0.1076 1
O O11 4 0.0659 0.2270 0.2485 1
O O12 4 0.1163 0.0312 0.6110 1
O O13 4 0.1232 0.0374 0.3473 1
O O14 4 0.2113 0.3422 0.6806 1
O O15 4 0.2308 0.8555 0.0084 1
O O16 4 0.3239 0.2827 0.4848 1
O O17 4 0.3302 0.3985 0.9283 1
O O18 4 0.4636 0.9320 0.7265 1
] | 0.176 | 0.96 | 0.0985 | 0.4435 |
MP | K2Sm2As2Se9 | data_[K16Sm16As16Se72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sm 1.1700 1.8500 1.2290
As 2.1800 1.1500 0.6600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [17.6544]
_cell_length_b [8.5422]
_cell_length_c [22.9464]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K2Sm2As2Se9]
_chemical_formula_sum '[K16 Sm16 As16 Se72]'
_cell_volume [3460.4913]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0909 0.0007 0.2245 1
K K1 4 0.0000 0.0000 0.0000 1
K K2 4 0.0000 0.0000 0.5000 1
Sm Sm3 8 0.1725 0.5029 0.8251 1
Sm Sm4 8 0.2477 0.0009 0.5682 1
As As5 4 0.0673 0.2500 0.6533 1
As As6 4 0.1073 0.7500 0.6670 1
As As7 4 0.1310 0.7500 0.3842 1
As As8 4 0.1600 0.2500 0.4018 1
Se Se9 8 0.0318 0.5433 0.3599 1
Se Se10 8 0.1830 0.5202 0.6896 1
Se Se11 8 0.2287 0.0156 0.4342 1
Se Se12 4 0.0564 0.7500 0.7923 1
Se Se13 4 0.0679 0.2500 0.7879 1
Se Se14 4 0.0887 0.2500 0.8930 1
Se Se15 4 0.0941 0.7500 0.8942 1
Se Se16 4 0.1272 0.2500 0.5555 1
Se Se17 4 0.1289 0.7500 0.5601 1
Se Se18 4 0.1446 0.7500 0.0320 1
Se Se19 4 0.1532 0.2500 0.0163 1
Se Se20 4 0.1583 0.2500 0.1213 1
Se Se21 4 0.1710 0.7500 0.1350 1
Se Se22 4 0.2092 0.2500 0.3020 1
Se Se23 4 0.2105 0.7500 0.2961 1
] | 1.204 | 0.0 | 0.3497 | 0.0 |
MP | RbPbBr3 | data_[Rb4Pb4Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Pb 2.3300 1.8000 1.1225
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.5160]
_cell_length_b [15.0682]
_cell_length_c [11.3429]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [RbPbBr3]
_chemical_formula_sum '[Rb4 Pb4 Br12]'
_cell_volume [771.8637]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.2543 0.2500 1
Pb Pb1 4 0.0000 0.0000 0.0000 1
Br Br2 8 0.0000 0.3668 0.5552 1
Br Br3 4 0.0000 0.0717 0.7500 1
] | 2.821 | 0.0 | 0.5337 | 0.0 |
MP | ThP2(HO4)2 | data_[Th8P16H16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
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 [Pbca]
_cell_length_a [8.7568]
_cell_length_b [9.5769]
_cell_length_c [19.5321]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [ThP2(HO4)2]
_chemical_formula_sum '[Th8 P16 H16 O64]'
_cell_volume [1638.0211]
_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
[
Th Th0 8 0.0142 0.1335 0.6276 1
P P1 8 0.0855 0.5138 0.6873 1
P P2 8 0.2372 0.5955 0.4665 1
H H3 8 0.0208 0.0811 0.8557 1
H H4 8 0.1355 0.0070 0.9917 1
O O5 8 0.0440 0.5473 0.7618 1
O O6 8 0.0569 0.6225 0.1004 1
O O7 8 0.0694 0.1446 0.1716 1
O O8 8 0.1443 0.7226 0.4452 1
O O9 8 0.1469 0.1268 0.5234 1
O O10 8 0.1849 0.0216 0.4048 1
O O11 8 0.1880 0.7403 0.3085 1
O O12 8 0.2438 0.5654 0.6672 1
] | 0.489 | 0.876 | 0.2021 | 0.4203 |
MP | KCr3BiO12 | data_[K2Cr6Bi2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cr 1.6600 1.4000 0.9400
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9673]
_cell_length_b [7.3043]
_cell_length_c [11.0689]
_cell_angle_alpha [97.8003]
_cell_angle_beta [91.9407]
_cell_angle_gamma [96.0375]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KCr3BiO12]
_chemical_formula_sum '[K2 Cr6 Bi2 O24]'
_cell_volume [554.3397]
_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 0.1436 0.0082 0.6775 1
Cr Cr1 2 0.1591 0.2416 0.0382 1
Cr Cr2 2 0.3629 0.5266 0.7456 1
Cr Cr3 2 0.3950 0.1816 0.3864 1
Bi Bi4 2 0.3543 0.7810 0.0803 1
O O5 2 0.0248 0.7870 0.0712 1
O O6 2 0.0690 0.2045 0.1660 1
O O7 2 0.1786 0.5074 0.6522 1
O O8 2 0.1906 0.7556 0.2686 1
O O9 2 0.1937 0.1568 0.4550 1
O O10 2 0.2760 0.4556 0.0521 1
O O11 2 0.3213 0.0859 0.0006 1
O O12 2 0.3326 0.6880 0.8617 1
O O13 2 0.3875 0.3221 0.7910 1
O O14 2 0.4053 0.0086 0.2686 1
O O15 2 0.4220 0.8176 0.5203 1
O O16 2 0.4248 0.3980 0.3288 1
] | 0.475 | 0.109 | 0.1982 | 0.0992 |
MP | Ca2AlBiO5 | data_[Ca8Al4Bi4O20]
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
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [16.4493]
_cell_length_b [6.0183]
_cell_length_c [5.6708]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7803]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Ca2AlBiO5]
_chemical_formula_sum '[Ca8 Al4 Bi4 O20]'
_cell_volume [531.5085]
_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 0.1309 0.2387 0.8381 1
Ca Ca1 4 0.3950 0.2793 0.0840 1
Al Al2 4 0.0084 0.3161 0.2232 1
Bi Bi3 4 0.2467 0.2537 0.4814 1
O O4 4 0.1016 0.1486 0.3647 1
O O5 4 0.1878 0.4833 0.1499 1
O O6 4 0.2679 0.1218 0.8861 1
O O7 4 0.4191 0.3555 0.7115 1
O O8 4 0.4978 0.0627 0.4138 1
] | 2.405 | 0.139 | 0.4967 | 0.1192 |
MP | Ho2S3 | data_[Ho12S18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [6.8708]
_cell_length_b [6.8708]
_cell_length_c [18.4435]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Ho2S3]
_chemical_formula_sum '[Ho12 S18]'
_cell_volume [754.0218]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 12 0.0000 0.0000 0.1498 1
S S1 18 0.0000 0.3014 0.7500 1
] | 2.474 | 0.008 | 0.5032 | 0.0128 |
MP | DyInO3 | data_[Dy1In1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.1217]
_cell_length_b [4.1217]
_cell_length_c [4.1217]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [DyInO3]
_chemical_formula_sum '[Dy1 In1 O3]'
_cell_volume [70.0229]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 1 0.0000 0.0000 0.0000 1
In In1 1 0.5000 0.5000 0.5000 1
O O2 3 0.0000 0.5000 0.5000 1
] | 1.537 | 0.699 | 0.3987 | 0.3664 |
MP | Li3V5(H8O11)2 | data_[Li12V20H64O88]
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
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [10.5024]
_cell_length_b [17.8558]
_cell_length_c [9.3943]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Li3V5(H8O11)2]
_chemical_formula_sum '[Li12 V20 H64 O88]'
_cell_volume [1761.7107]
_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 0.0970 0.7339 0.5000 1
Li Li1 4 0.1053 0.5645 0.0000 1
Li Li2 4 0.2211 0.1965 0.5000 1
V V3 8 0.1619 0.8534 0.1660 1
V V4 4 0.0000 0.0000 0.1758 1
V V5 4 0.0983 0.1420 0.0000 1
V V6 4 0.2360 0.4950 0.5000 1
H H7 8 0.0053 0.1370 0.4172 1
H H8 8 0.0223 0.2701 0.2634 1
H H9 8 0.0583 0.3466 0.3405 1
H H10 8 0.0601 0.4743 0.2272 1
H H11 8 0.1383 0.6541 0.2168 1
H H12 8 0.2032 0.9647 0.4174 1
H H13 8 0.2358 0.1070 0.2770 1
H H14 4 0.0573 0.3064 0.0000 1
H H15 4 0.1249 0.3854 0.0000 1
O O16 8 0.0067 0.1849 0.1450 1
O O17 8 0.0098 0.6905 0.3281 1
O O18 8 0.0718 0.9338 0.2867 1
O O19 8 0.1506 0.0564 0.1341 1
O O20 8 0.2076 0.6337 0.1560 1
O O21 8 0.2084 0.4263 0.3552 1
O O22 8 0.2155 0.8021 0.2954 1
O O23 4 0.0000 0.5000 0.1638 1
O O24 4 0.0295 0.1679 0.5000 1
O O25 4 0.0416 0.3603 0.0000 1
O O26 4 0.0677 0.9371 0.0000 1
O O27 4 0.1105 0.5480 0.5000 1
O O28 4 0.2128 0.8039 0.0000 1
O O29 4 0.2321 0.1884 0.0000 1
O O30 4 0.2405 0.4723 0.0000 1
] | 2.454 | 0.024 | 0.5013 | 0.0305 |
MP | Mg14MnCoO16 | data_[Mg14Mn1Co1O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
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 [P4/mmm]
_cell_length_a [8.5404]
_cell_length_b [8.5404]
_cell_length_c [4.2940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg14MnCoO16]
_chemical_formula_sum '[Mg14 Mn1 Co1 O16]'
_cell_volume [313.2036]
_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 4 0.0000 0.2523 0.5000 1
Mg Mg1 4 0.2508 0.2508 0.0000 1
Mg Mg2 4 0.2521 0.5000 0.5000 1
Mg Mg3 2 0.0000 0.5000 0.0000 1
Mn Mn4 1 0.0000 0.0000 0.0000 1
Co Co5 1 0.5000 0.5000 0.0000 1
O O6 4 0.0000 0.2575 0.0000 1
O O7 4 0.2496 0.2496 0.5000 1
O O8 4 0.2498 0.5000 0.0000 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
] | 1.403 | 0.016 | 0.38 | 0.0221 |
MP | LaSm3O6 | data_[La6Sm18O36]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [14.5218]
_cell_length_b [3.6737]
_cell_length_c [18.0584]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.5748]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [LaSm3O6]
_chemical_formula_sum '[La6 Sm18 O36]'
_cell_volume [947.0265]
_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
[
La La0 2 0.1891 0.5000 0.5701 1
La La1 2 0.1899 0.5000 0.0688 1
La La2 2 0.3110 0.0000 0.4302 1
Sm Sm3 2 0.0321 0.0000 0.9055 1
Sm Sm4 2 0.0331 0.0000 0.4052 1
Sm Sm5 2 0.1331 0.5000 0.2450 1
Sm Sm6 2 0.1343 0.5000 0.7465 1
Sm Sm7 2 0.3099 0.0000 0.9305 1
Sm Sm8 2 0.3662 0.0000 0.7558 1
Sm Sm9 2 0.3668 0.0000 0.2547 1
Sm Sm10 2 0.4660 0.5000 0.0939 1
Sm Sm11 2 0.4669 0.5000 0.5953 1
O O12 2 0.0000 0.5000 0.4999 1
O O13 2 0.0282 0.5000 0.8285 1
O O14 2 0.0286 0.5000 0.3284 1
O O15 2 0.1259 0.0000 0.1436 1
O O16 2 0.1265 0.0000 0.6451 1
O O17 2 0.1736 0.0000 0.4846 1
O O18 2 0.1755 0.0000 0.9830 1
O O19 2 0.2011 0.0000 0.3099 1
O O20 2 0.2034 0.0000 0.8124 1
O O21 2 0.2989 0.5000 0.1894 1
O O22 2 0.2990 0.5000 0.6903 1
O O23 2 0.3264 0.5000 0.5155 1
O O24 2 0.3265 0.5000 0.0120 1
O O25 2 0.3723 0.5000 0.8579 1
O O26 2 0.3738 0.5000 0.3555 1
O O27 2 0.4711 0.0000 0.1711 1
O O28 2 0.4714 0.0000 0.6717 1
O O29 2 0.4993 0.0000 0.9996 1
] | 3.736 | 0.039 | 0.601 | 0.0447 |
MP | Ba(BO2)2 | data_[Ba18B36O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [12.6718]
_cell_length_b [12.6718]
_cell_length_c [13.0937]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [Ba(BO2)2]
_chemical_formula_sum '[Ba18 B36 O72]'
_cell_volume [1820.8205]
_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
[
Ba Ba0 18 0.0248 0.3369 0.2164 1
B B1 18 0.0228 0.1234 0.7437 1
B B2 18 0.0423 0.1294 0.0067 1
O O3 18 0.0477 0.2383 0.7380 1
O O4 18 0.0847 0.5030 0.6780 1
O O5 18 0.1189 0.0225 0.2458 1
O O6 18 0.1242 0.0411 0.5048 1
] | 4.785 | 0.0 | 0.6621 | 0.0 |
MP | Mo2WS6 | data_[Mo2W1S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.1879]
_cell_length_b [3.1879]
_cell_length_c [29.1005]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Mo2WS6]
_chemical_formula_sum '[Mo2 W1 S6]'
_cell_volume [256.1129]
_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
[
Mo Mo0 1 0.0000 0.0000 0.1157 1
Mo Mo1 1 0.3333 0.6667 0.3470 1
W W2 1 0.0000 0.0000 0.5783 1
S S3 1 0.0000 0.0000 0.2931 1
S S4 1 0.0000 0.0000 0.4008 1
S S5 1 0.3333 0.6667 0.0618 1
S S6 1 0.3333 0.6667 0.1695 1
S S7 1 0.3333 0.6667 0.5242 1
S S8 1 0.3333 0.6667 0.6324 1
] | 1.307 | 0.005 | 0.3658 | 0.0088 |
MP | Ca3Si4(SnO7)2 | data_[Ca12Si16Sn8O56]
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
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.5193]
_cell_length_b [7.5289]
_cell_length_c [11.5470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.3483]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca3Si4(SnO7)2]
_chemical_formula_sum '[Ca12 Si16 Sn8 O56]'
_cell_volume [1239.3287]
_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 8 0.2352 0.0181 0.0036 1
Ca Ca1 4 0.0000 0.3165 0.7500 1
Si Si2 8 0.1255 0.3872 0.5784 1
Si Si3 8 0.1948 0.2641 0.2076 1
Sn Sn4 4 0.0000 0.0000 0.0000 1
Sn Sn5 4 0.0000 0.1954 0.2500 1
O O6 8 0.0493 0.7443 0.0833 1
O O7 8 0.0701 0.0134 0.8971 1
O O8 8 0.1047 0.4810 0.4405 1
O O9 8 0.1130 0.8836 0.6740 1
O O10 8 0.1526 0.5337 0.7025 1
O O11 8 0.2274 0.2704 0.6268 1
O O12 8 0.2473 0.2601 0.1229 1
] | 2.897 | 0.069 | 0.54 | 0.0698 |
MP | DyCu(MoO4)2 | data_[Dy8Cu8Mo16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Cu 1.9000 1.3500 0.8200
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.8839]
_cell_length_b [14.7167]
_cell_length_c [10.2820]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [DyCu(MoO4)2]
_chemical_formula_sum '[Dy8 Cu8 Mo16 O64]'
_cell_volume [1495.6001]
_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
[
Dy Dy0 8 0.2215 0.6038 0.4655 1
Cu Cu1 8 0.1881 0.6976 0.8168 1
Mo Mo2 8 0.0006 0.5569 0.7811 1
Mo Mo3 8 0.1673 0.1530 0.1030 1
O O4 8 0.0108 0.6686 0.4118 1
O O5 8 0.0995 0.0224 0.3713 1
O O6 8 0.1041 0.1233 0.6118 1
O O7 8 0.1072 0.5029 0.3285 1
O O8 8 0.1085 0.6327 0.6790 1
O O9 8 0.2055 0.0369 0.0727 1
O O10 8 0.2240 0.1795 0.2667 1
O O11 8 0.2437 0.7285 0.9891 1
] | 2.013 | 0.013 | 0.4566 | 0.0188 |
MP | HfTe3O8 | data_[Hf8Te24O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3]
_cell_length_a [11.5204]
_cell_length_b [11.5204]
_cell_length_c [11.5204]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [206]
_chemical_formula_structural [HfTe3O8]
_chemical_formula_sum '[Hf8 Te24 O64]'
_cell_volume [1528.9679]
_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
[
Hf Hf0 8 0.2500 0.2500 0.2500 1
Te Te1 24 0.0000 0.2500 0.0509 1
O O2 48 0.1104 0.6865 0.3450 1
O O3 16 0.0831 0.0831 0.0831 1
] | 3.894 | 0.0 | 0.6112 | 0.0 |
MP | Tl2SnCl6 | data_[Tl8Sn4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Sn 1.9600 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.2627]
_cell_length_b [10.2627]
_cell_length_c [10.2627]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Tl2SnCl6]
_chemical_formula_sum '[Tl8 Sn4 Cl24]'
_cell_volume [1080.9042]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 8 0.2500 0.2500 0.2500 1
Sn Sn1 4 0.0000 0.0000 0.0000 1
Cl Cl2 24 0.0000 0.0000 0.2405 1
] | 2.481 | 0.0 | 0.5038 | 0.0 |
MP | CrO2 | data_[Cr3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [2.9799]
_cell_length_b [2.9799]
_cell_length_c [14.3699]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CrO2]
_chemical_formula_sum '[Cr3 O6]'
_cell_volume [110.5089]
_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
[
Cr Cr0 3 -0.0000 -0.0000 0.5000 1
O O1 6 0.0000 0.0000 0.2309 1
] | 0.369 | 0.208 | 0.1672 | 0.1606 |
MP | RbSmH8(SO6)2 | data_[Rb4Sm4H32S8O48]
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
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7077]
_cell_length_b [19.1443]
_cell_length_c [8.6592]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.8118]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbSmH8(SO6)2]
_chemical_formula_sum '[Rb4 Sm4 H32 S8 O48]'
_cell_volume [1106.2593]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.3514 0.7182 0.3808 1
Sm Sm1 4 0.1545 0.1219 0.7832 1
H H2 4 0.1341 0.0921 0.4421 1
H H3 4 0.1716 0.5270 0.4320 1
H H4 4 0.1902 0.1371 0.1464 1
H H5 4 0.2331 0.5358 0.2606 1
H H6 4 0.2474 0.0229 0.4878 1
H H7 4 0.2972 0.0679 0.1104 1
H H8 4 0.3010 0.6032 0.0530 1
H H9 4 0.4800 0.5704 0.1631 1
S S10 4 0.1266 0.2237 0.4058 1
S S11 4 0.3021 0.5756 0.7281 1
O O12 4 0.0404 0.7245 0.6287 1
O O13 4 0.0870 0.1596 0.3097 1
O O14 4 0.1392 0.2046 0.5725 1
O O15 4 0.1565 0.5813 0.5853 1
O O16 4 0.1889 0.5005 0.3354 1
O O17 4 0.1898 0.0639 0.5329 1
O O18 4 0.1937 0.6071 0.8559 1
O O19 4 0.2604 0.1138 0.0639 1
O O20 4 0.3144 0.2402 0.8712 1
O O21 4 0.3508 0.5016 0.7621 1
O O22 4 0.3533 0.5963 0.1627 1
O O23 4 0.4843 0.6174 0.7096 1
] | 5.194 | 0.0 | 0.6827 | 0.0 |
MP | Li3Mn2P2(CO7)2 | data_[Li6Mn4P4C4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
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 [8.2015]
_cell_length_b [8.2719]
_cell_length_c [9.4075]
_cell_angle_alpha [106.1715]
_cell_angle_beta [107.6081]
_cell_angle_gamma [104.1359]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3Mn2P2(CO7)2]
_chemical_formula_sum '[Li6 Mn4 P4 C4 O28]'
_cell_volume [545.3414]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0066 0.4968 0.2484 1
Li Li1 2 0.2360 0.2558 0.2541 1
Li Li2 2 0.4742 0.0228 0.7301 1
Mn Mn3 2 0.1800 0.9335 0.3329 1
Mn Mn4 2 0.3117 0.5592 0.6672 1
P P5 2 0.0571 0.7905 0.5802 1
P P6 2 0.4544 0.6954 0.4229 1
C C7 2 0.0080 0.7514 0.0477 1
C C8 2 0.4921 0.7502 0.9505 1
O O9 2 0.0200 0.2995 0.8391 1
O O10 2 0.0400 0.1180 0.3282 1
O O11 2 0.0804 0.3593 0.5863 1
O O12 2 0.0830 0.3377 0.1010 1
O O13 2 0.1418 0.9081 0.1073 1
O O14 2 0.1624 0.7067 0.6901 1
O O15 2 0.1982 0.9194 0.5440 1
O O16 2 0.3046 0.5639 0.4542 1
O O17 2 0.3510 0.6003 0.8967 1
O O18 2 0.3683 0.7911 0.3216 1
O O19 2 0.4001 0.1663 0.4096 1
O O20 2 0.4222 0.1438 0.9086 1
O O21 2 0.4639 0.4190 0.6749 1
O O22 2 0.4703 0.2257 0.1728 1
] | 0.96 | 0.028 | 0.3075 | 0.0345 |
MP | Bi2O3 | data_[Bi8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pccn]
_cell_length_a [5.2541]
_cell_length_b [12.8117]
_cell_length_c [5.7246]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [Bi2O3]
_chemical_formula_sum '[Bi8 O12]'
_cell_volume [385.3420]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 8 0.0494 0.1253 0.8205 1
O O1 8 0.1189 0.0567 0.1698 1
O O2 4 0.2500 0.2500 0.0180 1
] | 2.277 | 0.017 | 0.4842 | 0.0232 |
MP | DyAg(WO4)2 | data_[Dy4Ag4W8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Ag 1.9300 1.6000 1.0867
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.0654]
_cell_length_b [10.8271]
_cell_length_c [7.3361]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.9227]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [DyAg(WO4)2]
_chemical_formula_sum '[Dy4 Ag4 W8 O32]'
_cell_volume [639.1419]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 4 0.0000 0.3017 0.0000 1
Ag Ag1 4 0.1836 0.5000 0.5180 1
W W2 4 0.0000 0.1647 0.5000 1
W W3 4 0.2112 0.0000 0.9670 1
O O4 8 0.0474 0.2669 0.3502 1
O O5 8 0.1703 0.1306 0.0841 1
O O6 8 0.2277 0.1257 0.7555 1
O O7 4 0.0220 0.0000 0.3416 1
O O8 4 0.0558 0.5000 0.8648 1
] | 3.12 | 0.0 | 0.5576 | 0.0 |
MP | Li4Ti3Cr3(NiO8)2 | data_[Li8Ti6Cr6Ni4O32]
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
Cr 1.6600 1.4000 0.9400
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.1473]
_cell_length_b [5.8758]
_cell_length_c [9.6595]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0252]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Ti3Cr3(NiO8)2]
_chemical_formula_sum '[Li8 Ti6 Cr6 Ni4 O32]'
_cell_volume [575.9321]
_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 0.0047 0.0000 0.5017 1
Li Li1 2 0.0064 0.0000 0.0037 1
Li Li2 2 0.1640 0.5000 0.6048 1
Li Li3 2 0.3312 0.0000 0.1069 1
Ti Ti4 4 0.4118 0.2471 0.7832 1
Ti Ti5 2 0.3254 0.5000 0.2792 1
Cr Cr6 4 0.0810 0.2531 0.2886 1
Cr Cr7 2 0.1671 0.0000 0.7889 1
Ni Ni8 2 0.1673 0.5000 0.0107 1
Ni Ni9 2 0.3343 0.0000 0.5102 1
O O10 4 0.0840 0.2364 0.8917 1
O O11 4 0.2389 0.2749 0.1688 1
O O12 4 0.2566 0.2213 0.6694 1
O O13 4 0.4241 0.2584 0.3939 1
O O14 2 0.0190 0.5000 0.1737 1
O O15 2 0.1608 0.0000 0.3874 1
O O16 2 0.1690 0.5000 0.3980 1
O O17 2 0.3373 0.0000 0.8981 1
O O18 2 0.3415 0.5000 0.8955 1
O O19 2 0.4815 0.0000 0.6689 1
O O20 2 0.4979 0.5000 0.1874 1
O O21 2 0.4996 0.5000 0.6860 1
] | 0.915 | 0.064 | 0.299 | 0.0659 |
MP | Li3Co2O5 | data_[Li6Co4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.9514]
_cell_length_b [5.0258]
_cell_length_c [7.5626]
_cell_angle_alpha [71.7991]
_cell_angle_beta [72.1912]
_cell_angle_gamma [79.8180]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3Co2O5]
_chemical_formula_sum '[Li6 Co4 O10]'
_cell_volume [169.5238]
_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 0.2109 0.5009 0.5968 1
Li Li1 2 0.3975 0.4930 0.2051 1
Li Li2 1 0.0000 0.5000 0.0000 1
Li Li3 1 0.5000 0.0000 0.5000 1
Co Co4 2 0.0994 0.9984 0.3058 1
Co Co5 2 0.3049 0.0024 0.8907 1
O O6 2 0.0358 0.7811 0.1579 1
O O7 2 0.1273 0.2170 0.4547 1
O O8 2 0.2283 0.7746 0.7583 1
O O9 2 0.3471 0.2144 0.0666 1
O O10 2 0.4268 0.7641 0.3403 1
] | 1.058 | 0.028 | 0.3252 | 0.0345 |
MP | CaCr(GeO3)2 | data_[Ca2Cr2Ge4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Cr 1.6600 1.4000 0.9400
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.4838]
_cell_length_b [6.8304]
_cell_length_c [7.2341]
_cell_angle_alpha [83.9377]
_cell_angle_beta [77.8370]
_cell_angle_gamma [79.3991]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaCr(GeO3)2]
_chemical_formula_sum '[Ca2 Cr2 Ge4 O12]'
_cell_volume [259.7275]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.2526 0.6929 0.3002 1
Cr Cr1 2 0.2434 0.0937 0.9069 1
Ge Ge2 2 0.2172 0.6194 0.8073 1
Ge Ge3 2 0.2770 0.1829 0.3839 1
O O4 2 0.0375 0.3911 0.3136 1
O O5 2 0.1379 0.7998 0.9772 1
O O6 2 0.1408 0.1148 0.6132 1
O O7 2 0.3383 0.3792 0.8860 1
O O8 2 0.3786 0.0071 0.2133 1
O O9 2 0.4723 0.6748 0.6117 1
] | 0.69 | 0.08 | 0.252 | 0.0783 |
MP | KI | data_[K4I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.0253]
_cell_length_b [8.5105]
_cell_length_c [8.6766]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [KI]
_chemical_formula_sum '[K4 I4]'
_cell_volume [371.0782]
_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 0.5000 0.0000 1
I I1 4 0.0000 0.1598 0.2500 1
] | 3.745 | 0.019 | 0.6016 | 0.0254 |
MP | Na3SbS3 | data_[Na12Sb4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [8.7197]
_cell_length_b [8.7197]
_cell_length_c [8.7197]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Na3SbS3]
_chemical_formula_sum '[Na12 Sb4 S12]'
_cell_volume [662.9762]
_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 0.0599 0.0599 0.0599 1
Na Na1 4 0.0684 0.9316 0.4316 1
Na Na2 4 0.1749 0.3251 0.6749 1
Sb Sb3 4 0.2142 0.7142 0.7858 1
S S4 12 0.0151 0.2499 0.3590 1
] | 2.395 | 0.0 | 0.4957 | 0.0 |
MP | K2CoPCO7 | data_[K4Co2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.5364]
_cell_length_b [6.9619]
_cell_length_c [9.5070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5970]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [K2CoPCO7]
_chemical_formula_sum '[K4 Co2 P2 C2 O14]'
_cell_volume [366.4205]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.2434 0.5206 0.2453 1
Co Co1 2 0.2306 0.7500 0.6367 1
P P2 2 0.2778 0.2500 0.5678 1
C C3 2 0.2723 0.7500 0.9007 1
O O4 4 0.2443 0.0668 0.6566 1
O O5 2 0.0678 0.7500 0.8282 1
O O6 2 0.1084 0.2500 0.4363 1
O O7 2 0.2825 0.7500 0.0325 1
O O8 2 0.4515 0.7500 0.4878 1
O O9 2 0.4599 0.7500 0.8183 1
] | 0.936 | 0.032 | 0.303 | 0.0383 |
MP | Cs3InBr6 | data_[Cs12In4Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
In 1.7800 1.5500 0.9400
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [12.2298]
_cell_length_b [12.2298]
_cell_length_c [12.2298]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs3InBr6]
_chemical_formula_sum '[Cs12 In4 Br24]'
_cell_volume [1829.2048]
_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 8 0.2500 0.2500 0.2500 1
Cs Cs1 4 0.0000 0.0000 0.5000 1
In In2 4 0.0000 0.0000 0.0000 1
Br Br3 24 0.0000 0.0000 0.2217 1
] | 2.673 | 0.001 | 0.5211 | 0.0024 |
MP | TiVO4 | data_[Ti2V2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [3.8694]
_cell_length_b [3.7270]
_cell_length_c [9.7320]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [TiVO4]
_chemical_formula_sum '[Ti2 V2 O8]'
_cell_volume [140.3477]
_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 0.7424 0.2424 1
V V1 2 0.0000 0.2172 0.5045 1
O O2 2 0.0000 0.2455 0.7031 1
O O3 2 0.0000 0.2481 0.2937 1
O O4 2 0.0000 0.7431 0.0442 1
O O5 2 0.0000 0.7480 0.4620 1
] | 1.516 | 0.052 | 0.3958 | 0.056 |
MP | NaMg3(SiO3)4 | data_[Na4Mg12Si16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.2863]
_cell_length_b [18.4300]
_cell_length_c [9.8796]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.9048]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [NaMg3(SiO3)4]
_chemical_formula_sum '[Na4 Mg12 Si16 O48]'
_cell_volume [938.2327]
_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 2 0.0563 0.7495 0.2716 1
Na Na1 2 0.4798 0.4766 0.7432 1
Mg Mg2 2 0.0131 0.0672 0.2495 1
Mg Mg3 2 0.0133 0.4300 0.2495 1
Mg Mg4 2 0.0134 0.2481 0.2486 1
Mg Mg5 2 0.4867 0.6480 0.7495 1
Mg Mg6 2 0.4875 0.8470 0.7508 1
Mg Mg7 2 0.4879 0.0087 0.7539 1
Si Si8 2 0.2026 0.9209 0.4597 1
Si Si9 2 0.2048 0.5820 0.4528 1
Si Si10 2 0.2238 0.4213 0.9596 1
Si Si11 2 0.2322 0.0794 0.9560 1
Si Si12 2 0.2586 0.6642 0.0322 1
Si Si13 2 0.2671 0.8337 0.0294 1
Si Si14 2 0.2892 0.1655 0.5310 1
Si Si15 2 0.2903 0.3337 0.5282 1
O O16 2 0.0284 0.6316 0.1027 1
O O17 2 0.0348 0.8681 0.0952 1
O O18 2 0.0874 0.3815 0.5960 1
O O19 2 0.0947 0.1170 0.6054 1
O O20 2 0.1859 0.6613 0.8647 1
O O21 2 0.1869 0.8374 0.8615 1
O O22 2 0.1956 0.4985 0.8875 1
O O23 2 0.2082 0.1611 0.3637 1
O O24 2 0.2100 0.3383 0.3606 1
O O25 2 0.2169 0.0041 0.8707 1
O O26 2 0.2176 0.9963 0.3850 1
O O27 2 0.2427 0.5101 0.3645 1
O O28 2 0.2590 0.2501 0.5857 1
O O29 2 0.2623 0.5784 0.6209 1
O O30 2 0.2707 0.9250 0.6314 1
O O31 2 0.2898 0.0782 0.1239 1
O O32 2 0.2922 0.7493 0.0897 1
O O33 2 0.2944 0.4247 0.1315 1
O O34 2 0.3732 0.7483 0.6834 1
O O35 2 0.3948 0.2482 0.1833 1
O O36 2 0.4069 0.6430 0.4045 1
O O37 2 0.4094 0.8611 0.4110 1
O O38 2 0.4596 0.3755 0.9074 1
O O39 2 0.4747 0.1199 0.8973 1
] | 3.266 | 0.146 | 0.5685 | 0.1236 |
MP | Zr3AgHg3F20 | data_[Zr6Ag2Hg6F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Ag 1.9300 1.6000 1.0867
Hg 2.0000 1.5000 1.2450
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [10.8765]
_cell_length_b [10.8765]
_cell_length_c [8.6806]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Zr3AgHg3F20]
_chemical_formula_sum '[Zr6 Ag2 Hg6 F40]'
_cell_volume [889.3281]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 6 0.1394 0.4173 0.7500 1
Ag Ag1 2 0.0000 0.0000 0.2500 1
Hg Hg2 6 0.1606 0.4313 0.2500 1
F F3 12 0.1452 0.4252 0.5171 1
F F4 6 0.0314 0.7989 0.2500 1
F F5 6 0.0556 0.5867 0.2500 1
F F6 6 0.0584 0.7774 0.7500 1
F F7 6 0.1846 0.6340 0.7500 1
F F8 2 0.0000 0.0000 0.0000 1
F F9 2 0.3333 0.6667 0.2500 1
] | 0.752 | 0.0 | 0.2658 | 0.0 |
MP | UH4(NO5)2 | data_[U4H16N8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.9066]
_cell_length_b [8.7639]
_cell_length_c [7.2139]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7011]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [UH4(NO5)2]
_chemical_formula_sum '[U4 H16 N8 O40]'
_cell_volume [860.9255]
_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
[
U U0 2 0.0000 0.0000 0.0000 1
U U1 2 0.5000 0.0000 0.5000 1
H H2 4 0.0827 0.0566 0.4304 1
H H3 4 0.1749 0.0306 0.3382 1
H H4 4 0.3454 0.2221 0.8949 1
H H5 4 0.4446 0.1616 0.0196 1
N N6 4 0.1669 0.0792 0.8191 1
N N7 4 0.3148 0.6709 0.8935 1
O O8 4 0.0375 0.6960 0.5209 1
O O9 4 0.0841 0.0341 0.7202 1
O O10 4 0.1056 0.0624 0.3108 1
O O11 4 0.1726 0.0800 0.9984 1
O O12 4 0.2352 0.1196 0.7450 1
O O13 4 0.2399 0.7445 0.8399 1
O O14 4 0.3159 0.5228 0.8990 1
O O15 4 0.3997 0.7329 0.9499 1
O O16 4 0.4082 0.2454 0.4751 1
O O17 4 0.4963 0.5070 0.2487 1
] | 2.205 | 0.0 | 0.4769 | 0.0 |
MP | BaPt2S3 | data_[Ba4Pt8S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Pt 2.2800 1.3500 0.8050
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P4_12_12]
_cell_length_a [6.8894]
_cell_length_b [6.8894]
_cell_length_c [12.4247]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [92]
_chemical_formula_structural [BaPt2S3]
_chemical_formula_sum '[Ba4 Pt8 S12]'
_cell_volume [589.7309]
_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 0.1785 0.8215 0.7500 1
Pt Pt1 8 0.0071 0.7504 0.3749 1
S S2 8 0.1637 0.7434 0.0049 1
S S3 4 0.2432 0.2432 0.0000 1
] | 0.979 | 0.001 | 0.311 | 0.0024 |
MP | Fe7(AsO4)6 | data_[Fe7As6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6973]
_cell_length_b [8.2344]
_cell_length_c [9.8317]
_cell_angle_alpha [104.8428]
_cell_angle_beta [107.7863]
_cell_angle_gamma [101.8294]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Fe7(AsO4)6]
_chemical_formula_sum '[Fe7 As6 O24]'
_cell_volume [474.8424]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.0459 0.2188 0.0244 1
Fe Fe1 2 0.2800 0.3040 0.7892 1
Fe Fe2 2 0.3795 0.9539 0.6105 1
Fe Fe3 1 0.0000 0.5000 0.5000 1
As As4 2 0.0995 0.0995 0.3344 1
As As5 2 0.2277 0.6514 0.2694 1
As As6 2 0.3954 0.7320 0.8711 1
O O7 2 0.0063 0.6959 0.1545 1
O O8 2 0.0689 0.0487 0.1447 1
O O9 2 0.1290 0.0348 0.6552 1
O O10 2 0.1374 0.3110 0.4270 1
O O11 2 0.2116 0.4374 0.1975 1
O O12 2 0.2214 0.7024 0.4511 1
O O13 2 0.2428 0.7860 0.9753 1
O O14 2 0.2619 0.5240 0.7357 1
O O15 2 0.3234 0.0322 0.4179 1
O O16 2 0.3545 0.2555 0.9980 1
O O17 2 0.4452 0.8750 0.7789 1
O O18 2 0.4742 0.7758 0.2764 1
] | 1.525 | 0.0 | 0.3971 | 0.0 |
MP | Li3Sb | data_[Li6Sb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.6900]
_cell_length_b [4.6900]
_cell_length_c [8.3472]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Li3Sb]
_chemical_formula_sum '[Li6 Sb2]'
_cell_volume [159.0101]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.3333 0.6667 0.9123 1
Li Li1 2 0.0000 0.0000 0.2500 1
Sb Sb2 2 0.3333 0.6667 0.2500 1
] | 0.483 | 0.0 | 0.2004 | 0.0 |
MP | KNa2Si12(BO10)3 | data_[K2Na4Si24B6O60]
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
Si 1.9000 1.1000 0.5400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6/mcc]
_cell_length_a [10.3743]
_cell_length_b [10.3743]
_cell_length_c [13.6872]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [192]
_chemical_formula_structural [KNa2Si12(BO10)3]
_chemical_formula_sum '[K2 Na4 Si24 B6 O60]'
_cell_volume [1275.7512]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.0000 0.2500 1
Na Na1 4 0.3333 0.6667 0.2500 1
Si Si2 24 0.0686 0.3378 0.1130 1
B B3 6 0.0000 0.5000 0.2500 1
O O4 24 0.0932 0.2822 0.3679 1
O O5 24 0.0998 0.4708 0.1878 1
O O6 12 0.0823 0.3942 0.0000 1
] | 5.136 | 0.001 | 0.6799 | 0.0024 |
MP | Li3V(H4O3)4 | data_[Li6V2H32O24]
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
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [7.3523]
_cell_length_b [6.5438]
_cell_length_c [13.0583]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.8657]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Li3V(H4O3)4]
_chemical_formula_sum '[Li6 V2 H32 O24]'
_cell_volume [583.0646]
_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 0.2503 0.1437 0.4440 1
Li Li1 2 0.3862 0.3484 0.6435 1
Li Li2 2 0.7351 0.4535 0.8883 1
V V3 2 0.9159 0.0461 0.2062 1
H H4 2 0.0191 0.2509 0.0315 1
H H5 2 0.0848 0.3565 0.6960 1
H H6 2 0.1659 0.4161 0.2011 1
H H7 2 0.1700 0.4705 0.9676 1
H H8 2 0.2674 0.0289 0.1254 1
H H9 2 0.3267 0.0994 0.2881 1
H H10 2 0.3796 0.4826 0.9605 1
H H11 2 0.4846 0.2012 0.9006 1
H H12 2 0.4848 0.0371 0.1218 1
H H13 2 0.5432 0.1401 0.3819 1
H H14 2 0.6140 0.2681 0.0222 1
H H15 2 0.6733 0.4103 0.1985 1
H H16 2 0.7454 0.3567 0.7013 1
H H17 2 0.8133 0.2354 0.5178 1
H H18 2 0.8524 0.1783 0.4062 1
H H19 2 0.9883 0.1754 0.9103 1
O O20 2 0.1020 0.1544 0.1686 1
O O21 2 0.2065 0.4381 0.7106 1
O O22 2 0.2854 0.4364 0.4835 1
O O23 2 0.3628 0.0484 0.6019 1
O O24 2 0.4178 0.0616 0.3634 1
O O25 2 0.5500 0.3229 0.9444 1
O O26 2 0.6571 0.4486 0.7249 1
O O27 2 0.6957 0.1805 0.1481 1
O O28 2 0.7659 0.2589 0.4360 1
O O29 2 0.8783 0.2044 0.6585 1
O O30 2 0.9858 0.3013 0.9544 1
O O31 2 0.9889 0.0489 0.3502 1
] | 3.992 | 0.01 | 0.6173 | 0.0152 |
MP | Te7RhCl7 | data_[Te14Rh2Cl14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Rh 2.2800 1.3500 0.7450
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.5547]
_cell_length_b [10.4102]
_cell_length_c [11.7584]
_cell_angle_alpha [68.8162]
_cell_angle_beta [66.6550]
_cell_angle_gamma [66.8343]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Te7RhCl7]
_chemical_formula_sum '[Te14 Rh2 Cl14]'
_cell_volume [957.5389]
_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
[
Te Te0 2 0.0415 0.6620 0.0147 1
Te Te1 2 0.0574 0.6576 0.3378 1
Te Te2 2 0.0693 0.1503 0.1955 1
Te Te3 2 0.1910 0.9450 0.0303 1
Te Te4 2 0.2057 0.9492 0.7026 1
Te Te5 2 0.3391 0.2351 0.7284 1
Te Te6 2 0.3425 0.7142 0.8811 1
Rh Rh7 2 0.0723 0.1479 0.8424 1
Cl Cl8 2 0.0197 0.1567 0.5326 1
Cl Cl9 2 0.1968 0.5028 0.6913 1
Cl Cl10 2 0.2076 0.4657 0.2053 1
Cl Cl11 2 0.3189 0.6748 0.2849 1
Cl Cl12 2 0.3239 0.2585 0.9613 1
Cl Cl13 2 0.3495 0.2568 0.5084 1
Cl Cl14 2 0.4726 0.0324 0.2680 1
] | 1.401 | 0.058 | 0.3797 | 0.061 |
MP | K3V5Te4(HO3)8 | data_[K6V10Te8H16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
V 1.6300 1.3500 0.7775
Te 2.1000 1.4000 1.2933
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [7.6589]
_cell_length_b [17.1536]
_cell_length_c [9.0382]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [K3V5Te4(HO3)8]
_chemical_formula_sum '[K6 V10 Te8 H16 O48]'
_cell_volume [1187.4291]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.0000 0.0467 1
K K1 2 0.0000 0.0000 0.6090 1
K K2 2 0.0000 0.5000 0.9764 1
V V3 8 0.1940 0.3416 0.2449 1
V V4 2 0.0000 0.5000 0.4405 1
Te Te5 4 0.0000 0.2267 0.9850 1
Te Te6 4 0.0000 0.2493 0.5428 1
H H7 8 0.2287 0.3558 0.8011 1
H H8 8 0.2433 0.4303 0.6997 1
O O9 8 0.1827 0.2525 0.8478 1
O O10 8 0.1851 0.1740 0.5632 1
O O11 8 0.1908 0.0890 0.8386 1
O O12 8 0.2498 0.0878 0.1968 1
O O13 4 0.0000 0.2538 0.3323 1
O O14 4 0.0000 0.3270 0.0833 1
O O15 4 0.0000 0.4098 0.3314 1
O O16 4 0.1836 0.5000 0.5428 1
] | 2.252 | 0.015 | 0.4817 | 0.021 |
MP | Sr2VN3 | data_[Sr16V8N24]
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
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [5.7556]
_cell_length_b [11.0740]
_cell_length_c [12.3616]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7864]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sr2VN3]
_chemical_formula_sum '[Sr16 V8 N24]'
_cell_volume [787.8284]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.2440 0.1106 0.9226 1
Sr Sr1 8 0.2475 0.1975 0.3542 1
V V2 8 0.2439 0.4973 0.8360 1
N N3 8 0.2184 0.3392 0.8673 1
N N4 8 0.2370 0.0895 0.5461 1
N N5 4 0.0000 0.0202 0.7500 1
N N6 4 0.0000 0.4470 0.2500 1
] | 1.518 | 0.0 | 0.3961 | 0.0 |
MP | CaZrO3 | data_[Ca1Zr1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.1601]
_cell_length_b [4.1601]
_cell_length_c [4.1601]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [CaZrO3]
_chemical_formula_sum '[Ca1 Zr1 O3]'
_cell_volume [71.9950]
_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
Zr Zr1 1 0.5000 0.5000 0.5000 1
O O2 3 0.0000 0.5000 0.5000 1
] | 3.212 | 0.192 | 0.5645 | 0.1514 |
MP | GeP | data_[Ge12P12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.5183]
_cell_length_b [3.6833]
_cell_length_c [9.3956]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.4820]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [GeP]
_chemical_formula_sum '[Ge12 P12]'
_cell_volume [524.3489]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ge Ge0 4 0.0705 0.0000 0.5936 1
Ge Ge1 4 0.1270 0.5000 0.9262 1
Ge Ge2 4 0.2466 0.5000 0.7872 1
P P3 4 0.0357 0.0000 0.8326 1
P P4 4 0.1549 0.5000 0.1839 1
P P5 4 0.1584 0.5000 0.5489 1
] | 0.489 | 0.0 | 0.2021 | 0.0 |
MP | Li5SbS4 | data_[Li10Sb2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.9152]
_cell_length_b [7.1434]
_cell_length_c [13.4773]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Li5SbS4]
_chemical_formula_sum '[Li10 Sb2 S8]'
_cell_volume [376.9338]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0000 0.2171 0.1764 1
Li Li1 2 0.0000 0.0000 0.5000 1
Sb Sb2 2 0.0000 0.5000 0.5000 1
S S3 4 0.0000 0.2704 0.0000 1
S S4 4 0.0000 0.5000 0.2896 1
] | 1.333 | 0.053 | 0.3697 | 0.0569 |
MP | Fe2B(PO4)3 | data_[Fe4B2P6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [8.1270]
_cell_length_b [8.1270]
_cell_length_c [7.5129]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Fe2B(PO4)3]
_chemical_formula_sum '[Fe4 B2 P6 O24]'
_cell_volume [429.7354]
_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 0.3333 0.6667 0.9516 1
B B1 2 0.0000 0.0000 0.2500 1
P P2 6 0.0450 0.6848 0.2500 1
O O3 12 0.1621 0.7279 0.0801 1
O O4 6 0.0561 0.1894 0.7500 1
O O5 6 0.1263 0.5210 0.7500 1
] | 2.025 | 0.013 | 0.4579 | 0.0188 |
MP | Ba2GaSbS5 | data_[Ba8Ga4Sb4S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ga 1.8100 1.3000 0.7600
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.3517]
_cell_length_b [8.9717]
_cell_length_c [9.1235]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba2GaSbS5]
_chemical_formula_sum '[Ba8 Ga4 Sb4 S20]'
_cell_volume [1011.0287]
_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 0.1770 0.5066 0.8780 1
Ga Ga1 4 0.0947 0.2500 0.1713 1
Sb Sb2 4 0.0234 0.2500 0.5236 1
S S3 8 0.0547 0.0518 0.3275 1
S S4 4 0.0077 0.7500 0.0306 1
S S5 4 0.2108 0.2500 0.6175 1
S S6 4 0.2267 0.7500 0.6171 1
] | 2.397 | 0.0 | 0.4959 | 0.0 |
MP | Na2V3O7 | data_[Na12V18O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P31c]
_cell_length_a [11.1047]
_cell_length_b [11.1047]
_cell_length_c [9.6913]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [159]
_chemical_formula_structural [Na2V3O7]
_chemical_formula_sum '[Na12 V18 O42]'
_cell_volume [1034.9644]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 6 0.0235 0.5099 0.3467 1
Na Na1 2 0.0000 0.0000 0.1038 1
Na Na2 2 0.3333 0.6667 0.0332 1
Na Na3 2 0.3333 0.6667 0.6676 1
V V4 6 0.1198 0.8028 0.2009 1
V V5 6 0.1198 0.3169 0.5022 1
V V6 6 0.1570 0.8426 0.8518 1
O O7 6 0.0399 0.2966 0.3125 1
O O8 6 0.0401 0.7421 0.3905 1
O O9 6 0.0718 0.2418 0.0345 1
O O10 6 0.0719 0.8292 0.6688 1
O O11 6 0.1542 0.4785 0.5382 1
O O12 6 0.1563 0.6771 0.1644 1
O O13 6 0.2429 0.4879 0.8511 1
] | 2.51 | 0.001 | 0.5065 | 0.0024 |
MP | BaTb2Mn2O7 | data_[Ba4Tb8Mn8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Tb 1.1000 1.7500 0.9815
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.6692]
_cell_length_b [19.9226]
_cell_length_c [5.6033]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0062]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaTb2Mn2O7]
_chemical_formula_sum '[Ba4 Tb8 Mn8 O28]'
_cell_volume [632.8700]
_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 0.2413 0.5000 0.2541 1
Tb Tb1 8 0.2227 0.3168 0.2731 1
Mn Mn2 8 0.2451 0.1041 0.2447 1
O O3 8 0.1750 0.2895 0.7165 1
O O4 4 0.0000 0.1182 0.5000 1
O O5 4 0.0000 0.1275 0.0000 1
O O6 4 0.0000 0.3915 0.0000 1
O O7 4 0.0000 0.4000 0.5000 1
O O8 4 0.2200 0.0000 0.2356 1
] | 0.673 | 0.022 | 0.2481 | 0.0285 |
MP | Sm2CdSe4 | data_[Sm8Cd4Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Cd 1.6900 1.5500 1.0900
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [8.7744]
_cell_length_b [8.7744]
_cell_length_c [9.1675]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Sm2CdSe4]
_chemical_formula_sum '[Sm8 Cd4 Se16]'
_cell_volume [705.8169]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 8 0.1353 0.7500 0.6250 1
Cd Cd1 4 0.0000 0.0000 0.0000 1
Se Se2 16 0.0685 0.6926 0.9369 1
] | 1.045 | 0.105 | 0.3229 | 0.0964 |
MP | LiMnPO4 | data_[Li4Mn4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [4.4010]
_cell_length_b [14.7047]
_cell_length_c [4.8617]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [LiMnPO4]
_chemical_formula_sum '[Li4 Mn4 P4 O16]'
_cell_volume [314.6240]
_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 0.2485 0.7500 1
Mn Mn1 4 0.0000 0.0704 0.2500 1
P P2 4 0.0000 0.3859 0.2500 1
O O3 8 0.1825 0.3265 0.4601 1
O O4 8 0.2326 0.4453 0.0917 1
] | 3.535 | 0.059 | 0.5876 | 0.0618 |
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