Database
stringclasses 1
value | Reduced Formula
stringlengths 1
24
| CIF
stringlengths 762
8.74k
| Bandgap (eV)
stringlengths 3
6
| norm_Bandgap
stringlengths 3
6
|
|---|---|---|---|---|
MP | Sr2Sn | data_[Sr8Sn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.3969]
_cell_length_b [5.4255]
_cell_length_c [10.1745]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sr2Sn]
_chemical_formula_sum '[Sr8 Sn4]'
_cell_volume [463.5283]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0203 0.7500 0.3179 1
Sr Sr1 4 0.1577 0.7500 0.9263 1
Sn Sn2 4 0.2493 0.7500 0.6059 1
] | 0.152 | 0.0883 |
MP | Li3P3(WO6)2 | data_[Li12P12W8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
P 2.1900 1.0000 0.5500
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7072]
_cell_length_b [9.0693]
_cell_length_c [15.1246]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.8528]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li3P3(WO6)2]
_chemical_formula_sum '[Li12 P12 W8 O48]'
_cell_volume [980.1117]
_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 0.2286 0.0868 0.3143 1
Li Li1 4 0.3558 0.2173 0.1785 1
Li Li2 4 0.4146 0.0135 0.8481 1
P P3 4 0.0452 0.1197 0.6557 1
P P4 4 0.2663 0.6091 0.6514 1
P P5 4 0.4659 0.2481 0.0099 1
W W6 4 0.1378 0.5306 0.3943 1
W W7 4 0.3523 0.5363 0.1083 1
O O8 4 0.0055 0.5278 0.7777 1
O O9 4 0.0586 0.6154 0.6049 1
O O10 4 0.0645 0.2112 0.1802 1
O O11 4 0.0948 0.5938 0.9639 1
O O12 4 0.2502 0.0768 0.6928 1
O O13 4 0.3054 0.5448 0.5697 1
O O14 4 0.3288 0.1385 0.9200 1
O O15 4 0.3521 0.6687 0.4010 1
O O16 4 0.3658 0.0034 0.2481 1
O O17 4 0.3668 0.7391 0.1910 1
O O18 4 0.3701 0.1865 0.5618 1
O O19 4 0.4930 0.1302 0.4488 1
] | 3.907 | 0.612 |
MP | V3(PO4)2 | data_[V12P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7590]
_cell_length_b [11.6188]
_cell_length_c [6.3955]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.4003]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [V3(PO4)2]
_chemical_formula_sum '[V12 P8 O32]'
_cell_volume [642.1206]
_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 0.0696 0.1150 0.1368 1
V V1 4 0.2766 0.0862 0.6687 1
V V2 4 0.3606 0.6895 0.6166 1
P P3 4 0.0899 0.6330 0.8875 1
P P4 4 0.3975 0.0878 0.1948 1
O O5 4 0.0645 0.1985 0.6045 1
O O6 4 0.0742 0.5666 0.6718 1
O O7 4 0.1316 0.5613 0.0913 1
O O8 4 0.2239 0.7200 0.8716 1
O O9 4 0.2723 0.0792 0.9921 1
O O10 4 0.2984 0.1280 0.3609 1
O O11 4 0.4784 0.5307 0.7479 1
O O12 4 0.4807 0.6813 0.3339 1
] | 2.026 | 0.458 |
MP | Mg2CClO7 | data_[Mg36C18Cl18O126]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [22.8402]
_cell_length_b [22.8402]
_cell_length_c [7.4999]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [Mg2CClO7]
_chemical_formula_sum '[Mg36 C18 Cl18 O126]'
_cell_volume [3388.3178]
_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
[
Mg Mg0 18 0.0205 0.6375 0.5216 1
Mg Mg1 18 0.1777 0.7942 0.5537 1
C C2 18 0.1011 0.3605 0.7174 1
Cl Cl3 18 0.0252 0.1563 0.8515 1
O O4 18 0.0183 0.5748 0.3304 1
O O5 18 0.0457 0.7044 0.2995 1
O O6 18 0.0976 0.7130 0.6703 1
O O7 18 0.1033 0.7566 0.0494 1
O O8 18 0.1034 0.0169 0.2905 1
O O9 18 0.1470 0.0704 0.3578 1
O O10 18 0.1604 0.7659 0.2946 1
] | 0.0 | 0.0 |
MP | Na2LiMnPCO7 | data_[Na8Li4Mn4P4C4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
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 [Pc]
_cell_length_a [8.8856]
_cell_length_b [6.7871]
_cell_length_c [10.2629]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5201]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Na2LiMnPCO7]
_chemical_formula_sum '[Na8 Li4 Mn4 P4 C4 O28]'
_cell_volume [618.9059]
_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 0.0836 0.4986 0.6207 1
Na Na1 2 0.2555 0.2489 0.3752 1
Na Na2 2 0.7432 0.2483 0.1240 1
Na Na3 2 0.7437 0.2486 0.6236 1
Li Li4 2 0.2704 0.2664 0.8823 1
Li Li5 2 0.9144 0.0074 0.8736 1
Mn Mn6 2 0.3600 0.0017 0.1109 1
Mn Mn7 2 0.6397 0.4991 0.3880 1
P P8 2 0.4089 0.4954 0.6466 1
P P9 2 0.5907 0.0049 0.8509 1
C C10 2 0.0532 0.0010 0.6349 1
C C11 2 0.9448 0.4917 0.8684 1
O O12 2 0.0905 0.4749 0.8594 1
O O13 2 0.0925 0.0010 0.5131 1
O O14 2 0.1546 0.0016 0.7277 1
O O15 2 0.3168 0.3195 0.1045 1
O O16 2 0.3181 0.3131 0.6001 1
O O17 2 0.4227 0.4880 0.7992 1
O O18 2 0.4302 0.0183 0.9107 1
O O19 2 0.5697 0.4998 0.0892 1
O O20 2 0.5715 0.0012 0.6998 1
O O21 2 0.6798 0.1817 0.3940 1
O O22 2 0.6920 0.1831 0.8904 1
O O23 2 0.8609 0.4989 0.2639 1
O O24 2 0.8806 0.4997 0.4814 1
O O25 2 0.9120 0.0000 0.1677 1
] | 3.612 | 0.5928 |
MP | AgBrO4 | data_[Ag4Br4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.4608]
_cell_length_b [5.9278]
_cell_length_c [7.3944]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [AgBrO4]
_chemical_formula_sum '[Ag4 Br4 O16]'
_cell_volume [370.8582]
_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
[
Ag Ag0 4 0.1903 0.2500 0.8315 1
Br Br1 4 0.0256 0.2500 0.3273 1
O O2 8 0.0539 0.0120 0.2028 1
O O3 4 0.1499 0.2500 0.5005 1
O O4 4 0.1617 0.7500 0.6044 1
] | 0.93 | 0.3019 |
MP | Zn2PHO5 | data_[Zn8P4H4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [8.2136]
_cell_length_b [8.3960]
_cell_length_c [6.0625]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Zn2PHO5]
_chemical_formula_sum '[Zn8 P4 H4 O20]'
_cell_volume [418.0752]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0000 0.5000 0.2472 1
Zn Zn1 4 0.1356 0.8632 0.0000 1
P P2 4 0.2497 0.7392 0.5000 1
H H3 4 0.2245 0.5786 0.0000 1
O O4 8 0.2337 0.3470 0.2077 1
O O5 4 0.0836 0.6470 0.5000 1
O O6 4 0.1138 0.1091 0.0000 1
O O7 4 0.1149 0.6237 0.0000 1
] | 3.042 | 0.5515 |
MP | Th2HN3 | data_[Th2H1N3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.0225]
_cell_length_b [4.0225]
_cell_length_c [6.1634]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Th2HN3]
_chemical_formula_sum '[Th2 H1 N3]'
_cell_volume [86.3642]
_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
[
Th Th0 1 0.3333 0.6667 0.7291 1
Th Th1 1 0.6667 0.3333 0.2504 1
H H2 1 0.0000 0.0000 0.8493 1
N N3 1 0.0000 0.0000 0.0173 1
N N4 1 0.3333 0.6667 0.3547 1
N N5 1 0.6667 0.3333 0.6492 1
] | 1.418 | 0.3821 |
MP | CsK2AsF6 | data_[Cs4K8As4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
K 0.8200 2.2000 1.5200
As 2.1800 1.1500 0.6600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.6924]
_cell_length_b [9.6924]
_cell_length_c [9.6924]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CsK2AsF6]
_chemical_formula_sum '[Cs4 K8 As4 F24]'
_cell_volume [910.5300]
_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 0.0000 0.5000 1
K K1 8 0.2500 0.2500 0.2500 1
As As2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2134 1
] | 3.546 | 0.5883 |
MP | BaS5O8 | data_[Ba2S10O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3741]
_cell_length_b [10.5164]
_cell_length_c [11.6760]
_cell_angle_alpha [71.6948]
_cell_angle_beta [82.4684]
_cell_angle_gamma [89.3848]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaS5O8]
_chemical_formula_sum '[Ba2 S10 O16]'
_cell_volume [620.7577]
_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 0.2539 0.7869 0.8990 1
S S1 2 0.1876 0.7744 0.3681 1
S S2 2 0.1958 0.4598 0.3685 1
S S3 2 0.2493 0.4491 0.1827 1
S S4 2 0.2515 0.9207 0.1848 1
S S5 2 0.4142 0.6220 0.3552 1
O O6 2 0.1039 0.3235 0.2047 1
O O7 2 0.1071 0.0316 0.2090 1
O O8 2 0.1426 0.5686 0.1066 1
O O9 2 0.1434 0.8590 0.1063 1
O O10 2 0.2622 0.2421 0.0168 1
O O11 2 0.4047 0.8687 0.6324 1
O O12 2 0.4780 0.0509 0.8444 1
O O13 2 0.4805 0.5628 0.8473 1
] | 0.093 | 0.0609 |
MP | NaMn2O4 | data_[Na4Mn8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.9984]
_cell_length_b [2.9199]
_cell_length_c [11.3089]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaMn2O4]
_chemical_formula_sum '[Na4 Mn8 O16]'
_cell_volume [297.1393]
_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 0.2467 0.2500 0.3387 1
Mn Mn1 4 0.0689 0.2500 0.1118 1
Mn Mn2 4 0.0825 0.2500 0.5961 1
O O3 4 0.0280 0.7500 0.6979 1
O O4 4 0.0699 0.2500 0.9155 1
O O5 4 0.1162 0.7500 0.4806 1
O O6 4 0.2105 0.7500 0.1524 1
] | 0.405 | 0.1781 |
MP | Sr2LuNbO6 | data_[Sr8Lu4Nb4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Lu 1.2700 1.7500 1.0010
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.3314]
_cell_length_b [8.3314]
_cell_length_c [8.3314]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Sr2LuNbO6]
_chemical_formula_sum '[Sr8 Lu4 Nb4 O24]'
_cell_volume [578.2944]
_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
Lu Lu1 4 0.0000 0.0000 0.5000 1
Nb Nb2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2409 1
] | 2.897 | 0.54 |
MP | Li9Sb3P8O29 | data_[Li18Sb6P16O58]
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-3c1]
_cell_length_a [10.2041]
_cell_length_b [10.2041]
_cell_length_c [14.1436]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [165]
_chemical_formula_structural [Li9Sb3P8O29]
_chemical_formula_sum '[Li18 Sb6 P16 O58]'
_cell_volume [1275.3784]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 12 0.1027 0.3292 0.9381 1
Li Li1 4 0.3333 0.6667 0.6201 1
Li Li2 2 0.0000 0.0000 0.0000 1
Sb Sb3 6 0.0000 0.4313 0.7500 1
P P4 12 0.0872 0.3076 0.1532 1
P P5 4 0.3333 0.6667 0.8871 1
O O6 12 0.0077 0.2253 0.4315 1
O O7 12 0.0656 0.3016 0.6532 1
O O8 12 0.1248 0.4732 0.1560 1
O O9 12 0.2037 0.5097 0.8492 1
O O10 6 0.0000 0.2227 0.2500 1
O O11 4 0.3333 0.6667 0.9936 1
] | 3.827 | 0.6069 |
MP | Ba6Lu2Ga4O15 | data_[Ba12Lu4Ga8O30]
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
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [7.9990]
_cell_length_b [5.9760]
_cell_length_c [18.4812]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3798]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Ba6Lu2Ga4O15]
_chemical_formula_sum '[Ba12 Lu4 Ga8 O30]'
_cell_volume [883.1868]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0265 0.2534 0.0889 1
Ba Ba1 4 0.4976 0.2442 0.4217 1
Ba Ba2 2 0.0000 0.2822 0.7500 1
Ba Ba3 2 0.5000 0.3289 0.7500 1
Lu Lu4 4 0.2476 0.2583 0.9102 1
Ga Ga5 4 0.2299 0.2240 0.2670 1
Ga Ga6 4 0.2471 0.2454 0.5579 1
O O7 4 0.0424 0.2424 0.6056 1
O O8 4 0.2365 0.4953 0.4960 1
O O9 4 0.2376 0.0080 0.9956 1
O O10 4 0.2507 0.4558 0.3358 1
O O11 4 0.2687 0.0474 0.8124 1
O O12 4 0.3128 0.3210 0.1821 1
O O13 4 0.4693 0.2443 0.5926 1
O O14 2 0.0000 0.2097 0.2500 1
] | 3.488 | 0.5844 |
MP | LiBeAsO5 | data_[Li4Be4As4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Be 1.5700 1.0500 0.5900
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [10.5057]
_cell_length_b [7.8469]
_cell_length_c [4.9347]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [LiBeAsO5]
_chemical_formula_sum '[Li4 Be4 As4 O20]'
_cell_volume [406.8009]
_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 0.1865 0.3017 0.6689 1
Be Be1 4 0.1430 0.1136 0.1791 1
As As2 4 0.1470 0.8953 0.6798 1
O O3 4 0.0004 0.1931 0.2410 1
O O4 4 0.0021 0.3716 0.6010 1
O O5 4 0.1638 0.0836 0.8553 1
O O6 4 0.1705 0.9321 0.3400 1
O O7 4 0.2387 0.2600 0.2949 1
] | 1.053 | 0.3243 |
MP | Li2HfO3 | data_[Li4Hf2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Hf 1.3000 1.5500 0.8500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.6187]
_cell_length_b [4.1804]
_cell_length_c [3.1623]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.0457]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li2HfO3]
_chemical_formula_sum '[Li4 Hf2 O6]'
_cell_volume [124.3547]
_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 0.1643 0.5000 0.5991 1
Hf Hf1 2 0.0000 0.0000 0.0000 1
O O2 4 0.1464 0.0000 0.5949 1
O O3 2 0.0000 0.5000 0.0000 1
] | 4.182 | 0.6287 |
MP | Cs(SbS2)2 | data_[Cs2Sb4S8]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7322]
_cell_length_b [7.0346]
_cell_length_c [9.8135]
_cell_angle_alpha [90.1504]
_cell_angle_beta [99.3025]
_cell_angle_gamma [103.7058]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cs(SbS2)2]
_chemical_formula_sum '[Cs2 Sb4 S8]'
_cell_volume [445.1759]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.1550 0.2954 0.9175 1
Sb Sb1 2 0.1851 0.3558 0.4449 1
Sb Sb2 2 0.4049 0.8817 0.6814 1
S S3 2 0.0728 0.7864 0.7701 1
S S4 2 0.1624 0.6947 0.4162 1
S S5 2 0.4297 0.9298 0.0800 1
S S6 2 0.4714 0.4190 0.2755 1
] | 1.441 | 0.3854 |
MP | FeP2HO7 | data_[Fe4P8H4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.9649]
_cell_length_b [12.9219]
_cell_length_c [8.9565]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.8076]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [FeP2HO7]
_chemical_formula_sum '[Fe4 P8 H4 O28]'
_cell_volume [521.5827]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.0901 0.6247 0.9928 1
P P1 4 0.2247 0.1734 0.2536 1
P P2 4 0.4073 0.5403 0.7507 1
H H3 4 0.4360 0.6739 0.6018 1
O O4 4 0.0152 0.6483 0.1895 1
O O5 4 0.1373 0.2464 0.6176 1
O O6 4 0.1903 0.5913 0.8056 1
O O7 4 0.2820 0.0213 0.6050 1
O O8 4 0.2870 0.0701 0.1703 1
O O9 4 0.4310 0.5955 0.6032 1
O O10 4 0.4754 0.7021 0.1035 1
] | 2.678 | 0.5215 |
MP | TiSn9O20 | data_[Ti2Sn18O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.5706]
_cell_length_b [6.8070]
_cell_length_c [7.5354]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.5854]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TiSn9O20]
_chemical_formula_sum '[Ti2 Sn18 O40]'
_cell_volume [746.6182]
_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 0.0000 0.0000 1
Sn Sn1 4 0.0986 0.5000 0.0983 1
Sn Sn2 4 0.1007 0.5000 0.5995 1
Sn Sn3 4 0.1978 0.0000 0.1987 1
Sn Sn4 4 0.1993 0.0000 0.7018 1
Sn Sn5 2 0.0000 0.0000 0.5000 1
O O6 8 0.1004 0.1941 0.5971 1
O O7 8 0.1998 0.3062 0.1981 1
O O8 4 0.0000 0.2988 0.0000 1
O O9 4 0.0384 0.5000 0.3443 1
O O10 4 0.0566 0.0000 0.2456 1
O O11 4 0.1323 0.0000 0.9436 1
O O12 4 0.1620 0.5000 0.8550 1
O O13 4 0.2399 0.5000 0.5451 1
] | 1.126 | 0.3369 |
MP | CaBiIO2 | data_[Ca2Bi2I2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Bi 2.0200 1.6000 1.0350
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [4.0366]
_cell_length_b [4.0366]
_cell_length_c [13.5819]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [CaBiIO2]
_chemical_formula_sum '[Ca2 Bi2 I2 O4]'
_cell_volume [221.3108]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.0000 0.6658 1
Bi Bi1 2 0.0000 0.0000 0.3254 1
I I2 2 0.0000 0.0000 0.0099 1
O O3 4 0.0000 0.5000 0.2495 1
] | 1.553 | 0.4008 |
MP | CuSb2H12(O3F4)2 | data_[Cu2Sb4H24O12F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Sb 2.0500 1.4500 0.8300
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 [P2_1/c]
_cell_length_a [5.0900]
_cell_length_b [18.1266]
_cell_length_c [7.8969]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.4614]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuSb2H12(O3F4)2]
_chemical_formula_sum '[Cu2 Sb4 H24 O12 F16]'
_cell_volume [646.5019]
_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
[
Cu Cu0 2 0.5000 0.0000 0.5000 1
Sb Sb1 4 0.1234 0.2179 0.0089 1
H H2 4 0.0084 0.0601 0.1569 1
H H3 4 0.0785 0.0218 0.8292 1
H H4 4 0.2295 0.6170 0.0290 1
H H5 4 0.2410 0.5553 0.1758 1
H H6 4 0.3296 0.1121 0.6425 1
H H7 4 0.3353 0.5887 0.7159 1
O O8 4 0.0189 0.5249 0.2571 1
O O9 4 0.3583 0.5777 0.1141 1
O O10 4 0.4696 0.0698 0.6868 1
F F11 4 0.0186 0.1013 0.9490 1
F F12 4 0.0671 0.1757 0.5988 1
F F13 4 0.0671 0.1896 0.2338 1
F F14 4 0.3062 0.7245 0.6508 1
] | 3.998 | 0.6176 |
MP | LiH8C4O5F9 | data_[Li8H64C32O40F72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [25.7292]
_cell_length_b [11.5829]
_cell_length_c [8.0885]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7951]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiH8C4O5F9]
_chemical_formula_sum '[Li8 H64 C32 O40 F72]'
_cell_volume [2359.6220]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2339 0.4167 0.5667 1
H H1 8 0.1370 0.3553 0.5122 1
H H2 8 0.1586 0.3155 0.3503 1
H H3 8 0.1908 0.0496 0.5831 1
H H4 8 0.1918 0.1862 0.5540 1
H H5 8 0.1935 0.3696 0.0859 1
H H6 8 0.1995 0.1808 0.1847 1
H H7 8 0.2466 0.1273 0.1071 1
H H8 8 0.2494 0.1016 0.8115 1
C C9 8 0.0628 0.3635 0.0604 1
C C10 8 0.0761 0.1465 0.1244 1
C C11 8 0.1010 0.2573 0.0556 1
C C12 8 0.1051 0.2337 0.8664 1
O O13 8 0.1499 0.2806 0.1507 1
O O14 8 0.1690 0.3282 0.4773 1
O O15 8 0.2141 0.1158 0.5823 1
O O16 8 0.2267 0.4140 0.0787 1
O O17 8 0.2312 0.1289 0.2094 1
F F18 8 0.0155 0.3557 0.9500 1
F F19 8 0.0241 0.1297 0.0552 1
F F20 8 0.0527 0.3757 0.2181 1
F F21 8 0.0604 0.1900 0.7690 1
F F22 8 0.0810 0.1533 0.2945 1
F F23 8 0.0866 0.4632 0.0254 1
F F24 8 0.1029 0.0494 0.0938 1
F F25 8 0.1173 0.3333 0.7912 1
F F26 8 0.1455 0.1585 0.8604 1
] | 5.293 | 0.6874 |
MP | Na2Co7H16(CO2)16 | data_[Na2Co7H16C16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.4542]
_cell_length_b [8.5530]
_cell_length_c [12.9860]
_cell_angle_alpha [90.6553]
_cell_angle_beta [95.9985]
_cell_angle_gamma [100.8429]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na2Co7H16(CO2)16]
_chemical_formula_sum '[Na2 Co7 H16 C16 O32]'
_cell_volume [916.7273]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.2695 0.2258 0.9119 1
Co Co1 2 0.0691 0.9656 0.2577 1
Co Co2 2 0.2319 0.3560 0.1637 1
Co Co3 2 0.3839 0.7270 0.2351 1
Co Co4 1 0.0000 0.0000 0.5000 1
H H5 2 0.0862 0.5048 0.8259 1
H H6 2 0.1801 0.8742 0.9905 1
H H7 2 0.2110 0.4106 0.3861 1
H H8 2 0.2687 0.7875 0.5242 1
H H9 2 0.3538 0.0884 0.5969 1
H H10 2 0.3606 0.4606 0.6526 1
H H11 2 0.3729 0.6439 0.9288 1
H H12 2 0.4897 0.0237 0.1273 1
C C13 2 0.0098 0.6000 0.1964 1
C C14 2 0.0774 0.8617 0.9287 1
C C15 2 0.1583 0.2824 0.3814 1
C C16 2 0.2586 0.8118 0.4405 1
C C17 2 0.2869 0.0928 0.6652 1
C C18 2 0.3608 0.6082 0.0097 1
C C19 2 0.3721 0.0486 0.1451 1
C C20 2 0.4428 0.5567 0.7009 1
O O21 2 0.0128 0.2744 0.0808 1
O O22 2 0.0337 0.2687 0.7907 1
O O23 2 0.0655 0.9856 0.8778 1
O O24 2 0.1106 0.2201 0.4623 1
O O25 2 0.1355 0.0334 0.6519 1
O O26 2 0.1527 0.2131 0.2921 1
O O27 2 0.1543 0.5745 0.2063 1
O O28 2 0.1577 0.9006 0.4087 1
O O29 2 0.2943 0.9482 0.2033 1
O O30 2 0.2948 0.4654 0.0229 1
O O31 2 0.3251 0.1673 0.1050 1
O O32 2 0.3470 0.7502 0.3864 1
O O33 2 0.3649 0.1558 0.7486 1
O O34 2 0.4146 0.6926 0.7042 1
O O35 2 0.4177 0.7169 0.0788 1
O O36 2 0.4331 0.4920 0.2490 1
] | 2.644 | 0.5185 |
MP | MgH8C4(N3O2)2 | data_[Mg2H16C8N12O8]
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 [7.4849]
_cell_length_b [7.3676]
_cell_length_c [9.8170]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.1781]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MgH8C4(N3O2)2]
_chemical_formula_sum '[Mg2 H16 C8 N12 O8]'
_cell_volume [534.4369]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.0000 0.0000 1
H H1 4 0.0140 0.7439 0.2887 1
H H2 4 0.1494 0.6892 0.9226 1
H H3 4 0.1686 0.1920 0.4243 1
H H4 4 0.2341 0.1404 0.8456 1
C C5 4 0.3523 0.0228 0.6284 1
C C6 4 0.4030 0.5382 0.6938 1
N N7 4 0.2544 0.5268 0.6340 1
N N8 4 0.2650 0.5004 0.0183 1
N N9 4 0.4274 0.0570 0.7538 1
O O10 4 0.0803 0.7049 0.3794 1
O O11 4 0.1249 0.1930 0.8755 1
] | 4.9 | 0.6681 |
MP | Ir2S3 | data_[Ir12S18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ir 2.2000 1.3500 0.7650
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [6.0278]
_cell_length_b [6.0278]
_cell_length_c [15.8990]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Ir2S3]
_chemical_formula_sum '[Ir12 S18]'
_cell_volume [500.2879]
_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
[
Ir Ir0 12 0.0000 0.0000 0.1483 1
S S1 18 0.0000 0.2965 0.7500 1
] | 1.138 | 0.3389 |
MP | Dy4MnS7 | data_[Dy8Mn2S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Mn 1.5500 1.4000 0.6483
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.5295]
_cell_length_b [3.8093]
_cell_length_c [11.4613]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.8044]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Dy4MnS7]
_chemical_formula_sum '[Dy8 Mn2 S14]'
_cell_volume [528.8774]
_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
[
Dy Dy0 2 0.0001 0.0000 0.0060 1
Dy Dy1 2 0.1938 0.5000 0.8019 1
Dy Dy2 2 0.3071 0.0000 0.2045 1
Dy Dy3 2 0.3860 0.5000 0.5665 1
Mn Mn4 2 0.1143 0.0000 0.4208 1
S S5 2 0.0070 0.5000 0.4969 1
S S6 2 0.0363 0.0000 0.7841 1
S S7 2 0.1617 0.5000 0.0512 1
S S8 2 0.2310 0.5000 0.3523 1
S S9 2 0.2557 0.0000 0.6400 1
S S10 2 0.3404 0.0000 0.9489 1
S S11 2 0.4665 0.5000 0.2267 1
] | 0.36 | 0.1643 |
MP | Fe5(SiO4)3 | data_[Fe40Si24O96]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [11.8754]
_cell_length_b [11.8754]
_cell_length_c [11.8754]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Fe5(SiO4)3]
_chemical_formula_sum '[Fe40 Si24 O96]'
_cell_volume [1674.7433]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 24 0.0000 0.2500 0.1250 1
Fe Fe1 16 0.0000 0.0000 0.0000 1
Si Si2 24 0.0000 0.2500 0.3750 1
O O3 96 0.0354 0.0531 0.6574 1
] | 2.439 | 0.4999 |
MP | LiV3P3O11 | data_[Li4V12P12O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.0064]
_cell_length_b [9.7589]
_cell_length_c [10.3944]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.6925]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiV3P3O11]
_chemical_formula_sum '[Li4 V12 P12 O44]'
_cell_volume [872.8454]
_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 0.3600 0.2266 0.8789 1
V V1 4 0.0729 0.6379 0.7650 1
V V2 4 0.0944 0.1317 0.0997 1
V V3 4 0.2745 0.6336 0.1369 1
P P4 4 0.1201 0.1566 0.4422 1
P P5 4 0.2414 0.5707 0.4366 1
P P6 4 0.4019 0.5573 0.7653 1
O O7 4 0.0422 0.7195 0.0904 1
O O8 4 0.0902 0.0016 0.9176 1
O O9 4 0.1198 0.5003 0.9433 1
O O10 4 0.1346 0.2195 0.3088 1
O O11 4 0.2236 0.7268 0.4427 1
O O12 4 0.2415 0.5191 0.7449 1
O O13 4 0.2436 0.2191 0.5906 1
O O14 4 0.2797 0.5170 0.3227 1
O O15 4 0.3813 0.5263 0.5975 1
O O16 4 0.4286 0.7099 0.7939 1
O O17 4 0.4738 0.5444 0.1367 1
] | 2.542 | 0.5094 |
MP | Li8HfO6 | data_[Li24Hf3O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Hf 1.3000 1.5500 0.8500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.5151]
_cell_length_b [5.5151]
_cell_length_c [15.5380]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Li8HfO6]
_chemical_formula_sum '[Li24 Hf3 O18]'
_cell_volume [409.2857]
_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 18 0.0183 0.6443 0.8787 1
Li Li1 6 0.0000 0.0000 0.3446 1
Hf Hf2 3 0.0000 0.0000 0.0000 1
O O3 18 0.0112 0.6965 0.0807 1
] | 5.42 | 0.6934 |
MP | Li4MnFe3(PO4)4 | data_[Li8Mn2Fe6P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [12.2175]
_cell_length_b [4.7627]
_cell_length_c [10.4808]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Li4MnFe3(PO4)4]
_chemical_formula_sum '[Li8 Mn2 Fe6 P8 O32]'
_cell_volume [609.8591]
_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 0.1251 0.2502 0.5004 1
Li Li1 4 0.1255 0.7503 0.9997 1
Mn Mn2 2 0.0000 0.2269 0.2185 1
Fe Fe3 4 0.2496 0.2753 0.7816 1
Fe Fe4 2 0.0000 0.7760 0.7184 1
P P5 4 0.2492 0.8341 0.5943 1
P P6 2 0.0000 0.3337 0.9047 1
P P7 2 0.0000 0.6679 0.4073 1
O O8 4 0.1015 0.4662 0.8343 1
O O9 4 0.1015 0.5372 0.3363 1
O O10 4 0.1475 0.9662 0.6645 1
O O11 4 0.1504 0.0285 0.1642 1
O O12 4 0.2494 0.9568 0.4563 1
O O13 4 0.2499 0.4891 0.0970 1
O O14 2 0.0000 0.0104 0.9033 1
O O15 2 0.0000 0.4596 0.0417 1
O O16 2 0.0000 0.5417 0.5440 1
O O17 2 0.0000 0.9914 0.4048 1
] | 4.144 | 0.6265 |
MP | CsPr(PO3)4 | data_[Cs4Pr4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Pr 1.1300 1.8500 1.0600
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 [10.6748]
_cell_length_b [9.1997]
_cell_length_c [13.2023]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.1800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsPr(PO3)4]
_chemical_formula_sum '[Cs4 Pr4 P16 O48]'
_cell_volume [1072.5916]
_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 0.2261 0.0660 0.0393 1
Pr Pr1 4 0.3167 0.7258 0.8182 1
P P2 4 0.0331 0.0309 0.2843 1
P P3 4 0.1998 0.6024 0.0247 1
P P4 4 0.3238 0.1756 0.3627 1
P P5 4 0.3844 0.0934 0.7406 1
O O6 4 0.0466 0.5380 0.9037 1
O O7 4 0.0753 0.5793 0.7240 1
O O8 4 0.1208 0.5983 0.2934 1
O O9 4 0.1595 0.1599 0.3432 1
O O10 4 0.1617 0.7053 0.0920 1
O O11 4 0.2646 0.0501 0.5993 1
O O12 4 0.2774 0.2059 0.7552 1
O O13 4 0.3002 0.6566 0.9869 1
O O14 4 0.3663 0.0371 0.3294 1
O O15 4 0.4215 0.5357 0.3224 1
O O16 4 0.4268 0.2445 0.4858 1
O O17 4 0.4881 0.6767 0.7486 1
] | 5.569 | 0.7002 |
MP | Cr2P5O16 | data_[Cr4P10O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [5.0653]
_cell_length_b [6.7668]
_cell_length_c [18.8153]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0433]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Cr2P5O16]
_chemical_formula_sum '[Cr4 P10 O32]'
_cell_volume [644.9067]
_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
[
Cr Cr0 4 0.2562 0.1803 0.4067 1
P P1 4 0.2374 0.1236 0.5779 1
P P2 4 0.2519 0.4599 0.1291 1
P P3 2 0.0000 0.2592 0.2500 1
O O4 4 0.0515 0.0539 0.9281 1
O O5 4 0.0525 0.3611 0.0815 1
O O6 4 0.1548 0.1439 0.3041 1
O O7 4 0.1988 0.4092 0.2114 1
O O8 4 0.2124 0.3078 0.6328 1
O O9 4 0.3370 0.2057 0.5075 1
O O10 4 0.4193 0.0231 0.1141 1
O O11 4 0.4594 0.4221 0.3857 1
] | 0.135 | 0.0808 |
MP | FeH4(SO5)2 | data_[Fe2H8S4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
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 [P-1]
_cell_length_a [6.5456]
_cell_length_b [7.4715]
_cell_length_c [10.4791]
_cell_angle_alpha [94.9672]
_cell_angle_beta [107.9436]
_cell_angle_gamma [113.1528]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [FeH4(SO5)2]
_chemical_formula_sum '[Fe2 H8 S4 O20]'
_cell_volume [435.4655]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.4976 0.5197 0.2490 1
H H1 2 0.3395 0.8012 0.2088 1
H H2 2 0.3717 0.0829 0.7119 1
H H3 2 0.4038 0.1594 0.1366 1
H H4 2 0.4395 0.1785 0.2995 1
S S5 2 0.1741 0.2757 0.9263 1
S S6 2 0.1876 0.2697 0.4185 1
O O7 2 0.0702 0.8593 0.6338 1
O O8 2 0.0872 0.8346 0.1238 1
O O9 2 0.2324 0.3839 0.8178 1
O O10 2 0.2354 0.4104 0.3242 1
O O11 2 0.2545 0.3958 0.5588 1
O O12 2 0.2559 0.4336 0.0557 1
O O13 2 0.2953 0.1479 0.9548 1
O O14 2 0.3309 0.1585 0.4286 1
O O15 2 0.4841 0.7894 0.2651 1
O O16 2 0.4968 0.7557 0.7682 1
] | 0.036 | 0.0291 |
MP | Li4Co5CuO12 | data_[Li8Co10Cu2O24]
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
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [4.9334]
_cell_length_b [8.5163]
_cell_length_c [9.9228]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9277]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li4Co5CuO12]
_chemical_formula_sum '[Li8 Co10 Cu2 O24]'
_cell_volume [416.8445]
_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 0.0847 0.2540 0.2515 1
Co Co1 4 0.0000 0.1650 0.5000 1
Co Co2 4 0.0000 0.3356 0.0000 1
Co Co3 2 0.0000 0.5000 0.5000 1
Cu Cu4 2 0.0000 0.0000 0.0000 1
O O5 8 0.1640 0.3322 0.6013 1
O O6 8 0.1652 0.1741 0.8950 1
O O7 4 0.1658 0.5000 0.9024 1
O O8 4 0.1798 0.0000 0.5977 1
] | 0.085 | 0.0569 |
MP | Zn89(Cr2Au5)2 | data_[Zn356Cr16Au40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cr 1.6600 1.4000 0.9400
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [18.5382]
_cell_length_b [18.5382]
_cell_length_c [18.5382]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Zn89(Cr2Au5)2]
_chemical_formula_sum '[Zn356 Cr16 Au40]'
_cell_volume [6370.9774]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 48 0.0204 0.1674 0.8326 1
Zn Zn1 48 0.0250 0.1416 0.3584 1
Zn Zn2 48 0.0615 0.0615 0.7241 1
Zn Zn3 48 0.0957 0.0957 0.2250 1
Zn Zn4 48 0.0972 0.2981 0.7981 1
Zn Zn5 24 0.0000 0.0000 0.3950 1
Zn Zn6 24 0.0651 0.2500 0.2500 1
Zn Zn7 16 0.0697 0.0697 0.9303 1
Zn Zn8 16 0.0793 0.0793 0.0793 1
Zn Zn9 16 0.1646 0.1646 0.8354 1
Zn Zn10 16 0.1965 0.1965 0.1965 1
Zn Zn11 4 0.2500 0.2500 0.7500 1
Cr Cr12 16 0.1009 0.3991 0.8991 1
Au Au13 24 0.0000 0.0000 0.1705 1
Au Au14 16 0.1628 0.1628 0.3372 1
] | 0.019 | 0.0176 |
MP | K2P2O5F2 | data_[K8P8O20F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
P 2.1900 1.0000 0.5500
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 [12.8910]
_cell_length_b [7.7445]
_cell_length_c [7.3551]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7018]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K2P2O5F2]
_chemical_formula_sum '[K8 P8 O20 F8]'
_cell_volume [734.2414]
_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 0.1402 0.3597 0.8618 1
P P1 8 0.0968 0.2013 0.3559 1
O O2 8 0.0609 0.2999 0.5182 1
O O3 8 0.1688 0.2858 0.2247 1
O O4 4 0.0000 0.1099 0.2500 1
F F5 8 0.1507 0.0263 0.4238 1
] | 5.043 | 0.6753 |
MP | SrMg30SiO32 | data_[Sr1Mg30Si1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
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 [P4/mmm]
_cell_length_a [8.6304]
_cell_length_b [8.6304]
_cell_length_c [8.6355]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [SrMg30SiO32]
_chemical_formula_sum '[Sr1 Mg30 Si1 O32]'
_cell_volume [643.2011]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.5000 0.5000 0.0000 1
Mg Mg1 8 0.0000 0.2509 0.2520 1
Mg Mg2 8 0.2448 0.5000 0.2552 1
Mg Mg3 4 0.2463 0.2463 0.0000 1
Mg Mg4 4 0.2496 0.2496 0.5000 1
Mg Mg5 2 0.0000 0.5000 0.0000 1
Mg Mg6 2 0.0000 0.5000 0.5000 1
Mg Mg7 1 0.0000 0.0000 0.5000 1
Mg Mg8 1 0.5000 0.5000 0.5000 1
Si Si9 1 0.0000 0.0000 0.0000 1
O O10 8 0.2497 0.2497 0.2495 1
O O11 4 0.0000 0.2505 0.5000 1
O O12 4 0.0000 0.2561 0.0000 1
O O13 4 0.0000 0.5000 0.2553 1
O O14 4 0.2307 0.5000 0.0000 1
O O15 4 0.2465 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2609 1
O O17 2 0.5000 0.5000 0.2702 1
] | 1.752 | 0.4263 |
MP | Mn2Sb2O7 | data_[Mn12Sb12O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [7.3337]
_cell_length_b [7.3337]
_cell_length_c [17.5517]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [Mn2Sb2O7]
_chemical_formula_sum '[Mn12 Sb12 O42]'
_cell_volume [817.5082]
_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
[
Mn Mn0 6 0.1243 0.6362 0.0021 1
Mn Mn1 3 0.0000 0.8099 0.1667 1
Mn Mn2 3 0.0000 0.8680 0.6667 1
Sb Sb3 6 0.1623 0.6625 0.5043 1
Sb Sb4 3 0.0000 0.3107 0.6667 1
Sb Sb5 3 0.0000 0.3342 0.1667 1
O O6 6 0.0318 0.8023 0.8019 1
O O7 6 0.0356 0.8513 0.2791 1
O O8 6 0.0566 0.4435 0.8701 1
O O9 6 0.0588 0.3707 0.2797 1
O O10 6 0.1549 0.5928 0.6141 1
O O11 6 0.1731 0.7394 0.3960 1
O O12 6 0.1970 0.6452 0.1424 1
] | 0.303 | 0.1458 |
MP | LiMnP3HO10 | data_[Li4Mn4P12H4O40]
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
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [12.5217]
_cell_length_b [5.0169]
_cell_length_c [14.5813]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [LiMnP3HO10]
_chemical_formula_sum '[Li4 Mn4 P12 H4 O40]'
_cell_volume [915.9963]
_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 0.2082 0.1482 0.9591 1
Mn Mn1 4 0.1625 0.9844 0.2633 1
P P2 4 0.0821 0.4808 0.3802 1
P P3 4 0.0852 0.2526 0.7701 1
P P4 4 0.2437 0.4841 0.1463 1
H H5 4 0.1245 0.5021 0.5185 1
O O6 4 0.0009 0.9102 0.2262 1
O O7 4 0.0310 0.4868 0.8318 1
O O8 4 0.0558 0.5446 0.4826 1
O O9 4 0.1169 0.1889 0.3741 1
O O10 4 0.1409 0.4318 0.6939 1
O O11 4 0.1601 0.3075 0.1925 1
O O12 4 0.1658 0.6725 0.3419 1
O O13 4 0.1680 0.1171 0.8292 1
O O14 4 0.2224 0.7840 0.1591 1
O O15 4 0.2401 0.4151 0.5457 1
] | 1.668 | 0.4158 |
MP | Cs2ZrSe3 | data_[Cs8Zr4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Zr 1.3300 1.5500 0.8600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [13.4596]
_cell_length_b [9.6336]
_cell_length_c [7.2205]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Cs2ZrSe3]
_chemical_formula_sum '[Cs8 Zr4 Se12]'
_cell_volume [936.2446]
_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 0.1561 0.3374 0.7500 1
Zr Zr1 4 0.0000 0.0818 0.2500 1
Se Se2 8 0.1353 0.0000 0.0000 1
Se Se3 4 0.0000 0.3415 0.2500 1
] | 1.369 | 0.375 |
MP | YC4NO9 | data_[Y2C8N2O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
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/c]
_cell_length_a [8.5978]
_cell_length_b [5.6679]
_cell_length_c [12.0808]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.2403]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [YC4NO9]
_chemical_formula_sum '[Y2 C8 N2 O18]'
_cell_volume [497.9447]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 2 0.5000 0.0858 0.7500 1
C C1 4 0.0322 0.2168 0.0905 1
C C2 4 0.4210 0.0910 0.9775 1
N N3 2 0.0000 0.4386 0.7500 1
O O4 4 0.1031 0.2809 0.5044 1
O O5 4 0.1661 0.1477 0.1853 1
O O6 4 0.3574 0.1124 0.0506 1
O O7 4 0.3692 0.2001 0.8720 1
O O8 2 0.5000 0.4581 0.7500 1
] | 0.423 | 0.1834 |
MP | Sr3(CoO3)2 | data_[Sr12Co8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.8388]
_cell_length_b [9.6038]
_cell_length_c [7.0193]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.3484]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sr3(CoO3)2]
_chemical_formula_sum '[Sr12 Co8 O24]'
_cell_volume [595.3401]
_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 0.1862 0.4320 0.8888 1
Sr Sr1 4 0.0000 0.1159 0.7500 1
Co Co2 4 0.0000 0.2422 0.2500 1
Co Co3 4 0.2500 0.2500 0.5000 1
O O4 8 0.0809 0.3463 0.5611 1
O O5 8 0.1177 0.0956 0.4175 1
O O6 8 0.2112 0.3210 0.2080 1
] | 0.581 | 0.2261 |
MP | Li2Zr2O5 | data_[Li8Zr8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.3750]
_cell_length_b [3.9307]
_cell_length_c [13.1428]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.5714]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2Zr2O5]
_chemical_formula_sum '[Li8 Zr8 O20]'
_cell_volume [446.5679]
_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 0.0458 0.7404 0.9524 1
Li Li1 4 0.0757 0.2032 0.8299 1
Zr Zr2 4 0.3307 0.6390 0.8643 1
Zr Zr3 4 0.3308 0.1848 0.6446 1
O O4 4 0.1148 0.2482 0.5110 1
O O5 4 0.1241 0.7014 0.8389 1
O O6 4 0.2911 0.1604 0.7912 1
O O7 4 0.3863 0.6762 0.7143 1
O O8 4 0.4135 0.1335 0.5322 1
] | 3.935 | 0.6137 |
MP | LiFeSbO4 | data_[Li4Fe4Sb4O16]
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
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_322]
_cell_length_a [6.2141]
_cell_length_b [6.2141]
_cell_length_c [8.5993]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [95]
_chemical_formula_structural [LiFeSbO4]
_chemical_formula_sum '[Li4 Fe4 Sb4 O16]'
_cell_volume [332.0598]
_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 0.2866 0.5000 0.7500 1
Fe Fe1 4 0.2575 0.2575 0.1250 1
Sb Sb2 4 0.0000 0.2660 0.5000 1
O O3 8 0.0214 0.2291 0.7356 1
O O4 8 0.2352 0.4746 0.4983 1
] | 1.45 | 0.3867 |
MP | LiMgBi | data_[Li4Mg4Bi4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.8494]
_cell_length_b [6.8494]
_cell_length_c [6.8494]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [LiMgBi]
_chemical_formula_sum '[Li4 Mg4 Bi4]'
_cell_volume [321.3380]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.0000 1
Mg Mg1 4 0.0000 0.0000 0.5000 1
Bi Bi2 4 0.2500 0.2500 0.7500 1
] | 0.359 | 0.164 |
MP | SrCa3Mn4O12 | data_[Sr4Ca12Mn16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3835]
_cell_length_b [10.8694]
_cell_length_c [15.2797]
_cell_angle_alpha [89.9629]
_cell_angle_beta [89.9964]
_cell_angle_gamma [89.9671]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SrCa3Mn4O12]
_chemical_formula_sum '[Sr4 Ca12 Mn16 O48]'
_cell_volume [894.0985]
_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 2 0.0044 0.2637 0.3740 1
Sr Sr1 2 0.4923 0.5160 0.3736 1
Ca Ca2 2 0.0086 0.7726 0.8755 1
Ca Ca3 2 0.0093 0.2722 0.8756 1
Ca Ca4 2 0.0093 0.7721 0.3746 1
Ca Ca5 2 0.4909 0.0216 0.8751 1
Ca Ca6 2 0.4911 0.5232 0.8760 1
Ca Ca7 2 0.4932 0.0194 0.3750 1
Mn Mn8 2 0.0010 0.5011 0.2471 1
Mn Mn9 2 0.0024 0.9979 0.2480 1
Mn Mn10 2 0.4970 0.2474 0.5021 1
Mn Mn11 2 0.4973 0.2479 0.2468 1
Mn Mn12 2 0.4993 0.7505 0.0006 1
Mn Mn13 2 0.4994 0.7511 0.2483 1
Mn Mn14 1 0.0000 0.0000 0.0000 1
Mn Mn15 1 0.0000 0.0000 0.5000 1
Mn Mn16 1 0.0000 0.5000 0.0000 1
Mn Mn17 1 0.0000 0.5000 0.5000 1
O O18 2 0.0548 0.5037 0.6266 1
O O19 2 0.0738 0.0061 0.6262 1
O O20 2 0.0786 0.0090 0.1238 1
O O21 2 0.0786 0.5115 0.1234 1
O O22 2 0.2050 0.6492 0.2665 1
O O23 2 0.2059 0.6461 0.9795 1
O O24 2 0.2061 0.1449 0.7716 1
O O25 2 0.2062 0.1459 0.9795 1
O O26 2 0.2132 0.6467 0.4822 1
O O27 2 0.2136 0.6434 0.7716 1
O O28 2 0.2154 0.1389 0.4846 1
O O29 2 0.2157 0.1398 0.2641 1
O O30 2 0.2840 0.3907 0.4863 1
O O31 2 0.2865 0.3930 0.2611 1
O O32 2 0.2875 0.8943 0.4803 1
O O33 2 0.2884 0.8948 0.7706 1
O O34 2 0.2918 0.3935 0.7727 1
O O35 2 0.2926 0.8955 0.2698 1
O O36 2 0.2936 0.8961 0.9793 1
O O37 2 0.2943 0.3959 0.9797 1
O O38 2 0.4206 0.7617 0.1244 1
O O39 2 0.4220 0.2588 0.1228 1
O O40 2 0.4230 0.2509 0.6271 1
O O41 2 0.4483 0.7594 0.6257 1
] | 0.285 | 0.1396 |
MP | Li3Tm(NO3)6 | data_[Li12Tm4N24O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Tm 1.2500 1.7500 1.0950
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.8475]
_cell_length_b [7.5927]
_cell_length_c [25.2193]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8541]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li3Tm(NO3)6]
_chemical_formula_sum '[Li12 Tm4 N24 O72]'
_cell_volume [1438.1058]
_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 0.0724 0.1842 0.3659 1
Li Li1 4 0.2166 0.7100 0.4741 1
Li Li2 4 0.2552 0.0578 0.7546 1
Tm Tm3 4 0.3669 0.1941 0.1097 1
N N4 4 0.0002 0.2017 0.2648 1
N N5 4 0.0446 0.5068 0.5975 1
N N6 4 0.1999 0.5063 0.0543 1
N N7 4 0.3197 0.6148 0.8934 1
N N8 4 0.4644 0.6277 0.5641 1
N N9 4 0.4687 0.1980 0.2295 1
O O10 4 0.0412 0.7036 0.2866 1
O O11 4 0.0440 0.1383 0.0708 1
O O12 4 0.0853 0.6086 0.2088 1
O O13 4 0.0923 0.0981 0.9119 1
O O14 4 0.1303 0.2084 0.7952 1
O O15 4 0.1308 0.6417 0.0290 1
O O16 4 0.1907 0.5486 0.6327 1
O O17 4 0.1915 0.5333 0.9009 1
O O18 4 0.1956 0.0249 0.6035 1
O O19 4 0.2787 0.1082 0.5322 1
O O20 4 0.3388 0.2081 0.6994 1
O O21 4 0.3392 0.5208 0.5357 1
O O22 4 0.3674 0.7379 0.4193 1
O O23 4 0.4107 0.5638 0.8623 1
O O24 4 0.4523 0.6030 0.2987 1
O O25 4 0.4594 0.0821 0.8866 1
O O26 4 0.4887 0.6997 0.2198 1
O O27 4 0.4994 0.7365 0.0424 1
] | 3.024 | 0.5501 |
MP | TlGeCl3 | data_[Tl2Ge2Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Ge 2.0100 1.2500 0.7700
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.7435]
_cell_length_b [7.1957]
_cell_length_c [8.3471]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7465]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TlGeCl3]
_chemical_formula_sum '[Tl2 Ge2 Cl6]'
_cell_volume [324.6904]
_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
[
Tl Tl0 2 0.3409 0.2500 0.6887 1
Ge Ge1 2 0.0271 0.2500 0.1252 1
Cl Cl2 4 0.1602 0.0054 0.3257 1
Cl Cl3 2 0.3859 0.7500 0.8796 1
] | 3.321 | 0.5725 |
MP | Ba3B3Pb2BrO9 | data_[Ba12B12Pb8Br4O36]
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
Pb 2.3300 1.8000 1.1225
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [10.6601]
_cell_length_b [14.4412]
_cell_length_c [8.2074]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [Ba3B3Pb2BrO9]
_chemical_formula_sum '[Ba12 B12 Pb8 Br4 O36]'
_cell_volume [1263.4878]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.3503 0.7500 1
Ba Ba1 4 0.0000 0.3528 0.2500 1
Ba Ba2 4 0.2391 0.0000 0.5000 1
B B3 8 0.2096 0.2164 0.5410 1
B B4 4 0.1207 0.5000 0.5000 1
Pb Pb5 8 0.1500 0.1207 0.9181 1
Br Br6 4 0.0000 0.0801 0.2500 1
O O7 8 0.1357 0.1611 0.6419 1
O O8 8 0.1614 0.3012 0.4878 1
O O9 8 0.1711 0.3113 0.9935 1
O O10 8 0.1841 0.4947 0.3502 1
O O11 4 0.0095 0.5000 0.0000 1
] | 3.258 | 0.5679 |
MP | Na2CuSi3O8 | data_[Na8Cu4Si12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cu 1.9000 1.3500 0.8200
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 [8.0128]
_cell_length_b [10.4106]
_cell_length_c [9.7303]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.6560]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2CuSi3O8]
_chemical_formula_sum '[Na8 Cu4 Si12 O32]'
_cell_volume [781.5645]
_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 0.2944 0.0108 0.3710 1
Na Na1 4 0.3034 0.0260 0.0406 1
Si Si2 4 0.1165 0.2167 0.6090 1
Si Si3 4 0.1183 0.7288 0.6926 1
Si Si4 4 0.3046 0.5228 0.1916 1
Cu Cu5 4 0.4863 0.2282 0.8125 1
O O6 4 0.0349 0.2063 0.9580 1
O O7 4 0.0413 0.6720 0.8215 1
O O8 4 0.1548 0.6177 0.2265 1
O O9 4 0.2018 0.0825 0.5679 1
O O10 4 0.2610 0.1909 0.2099 1
O O11 4 0.2894 0.6479 0.6899 1
O O12 4 0.3975 0.0558 0.8369 1
O O13 4 0.4287 0.6033 0.1159 1
] | 0.922 | 0.3003 |
MP | Dy2NbGaO7 | data_[Dy8Nb4Ga4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Nb 1.6000 1.4500 0.8200
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.1737]
_cell_length_b [7.3789]
_cell_length_c [10.3113]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Dy2NbGaO7]
_chemical_formula_sum '[Dy8 Nb4 Ga4 O28]'
_cell_volume [545.8278]
_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 0.0000 0.5000 1
Dy Dy1 4 0.2500 0.2500 0.7500 1
Nb Nb2 4 0.0000 0.0000 0.0000 1
Ga Ga3 4 0.2500 0.2500 0.2500 1
O O4 16 0.2071 0.0405 0.1255 1
O O5 4 0.0000 0.2500 0.3343 1
O O6 4 0.0000 0.2500 0.6252 1
O O7 4 0.0000 0.2500 0.9167 1
] | 1.88 | 0.4416 |
MP | Tm2Cu(GeO3)4 | data_[Tm2Cu1Ge4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Cu 1.9000 1.3500 0.8200
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.9839]
_cell_length_b [7.1941]
_cell_length_c [7.9633]
_cell_angle_alpha [66.0024]
_cell_angle_beta [87.0512]
_cell_angle_gamma [77.6207]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Tm2Cu(GeO3)4]
_chemical_formula_sum '[Tm2 Cu1 Ge4 O12]'
_cell_volume [254.5692]
_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
[
Tm Tm0 2 0.0395 0.7705 0.4518 1
Cu Cu1 1 0.0000 0.0000 0.0000 1
Ge Ge2 2 0.4206 0.3798 0.7921 1
Ge Ge3 2 0.4566 0.1644 0.2235 1
O O4 2 0.2109 0.4282 0.6040 1
O O5 2 0.2218 0.0642 0.3917 1
O O6 2 0.2480 0.0098 0.7934 1
O O7 2 0.2539 0.7773 0.1988 1
O O8 2 0.2639 0.2937 0.0089 1
O O9 2 0.4189 0.6545 0.7148 1
] | 0.032 | 0.0266 |
MP | K2PdN2(ClO2)2 | data_[K2Pd1N2Cl2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pd 2.2000 1.4000 0.8462
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.5064]
_cell_length_b [7.2011]
_cell_length_c [7.8433]
_cell_angle_alpha [65.6810]
_cell_angle_beta [78.0669]
_cell_angle_gamma [79.8611]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K2PdN2(ClO2)2]
_chemical_formula_sum '[K2 Pd1 N2 Cl2 O4]'
_cell_volume [225.7427]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.1196 0.6805 0.6570 1
K K1 1 0.8830 0.3208 0.3402 1
Pd Pd2 1 0.5026 0.0010 0.9979 1
N N3 1 0.3014 0.7289 0.1277 1
N N4 1 0.7014 0.2735 0.8684 1
Cl Cl5 1 0.4806 0.0120 0.2945 1
Cl Cl6 1 0.5206 0.9903 0.7027 1
O O7 1 0.1540 0.6784 0.0392 1
O O8 1 0.3240 0.6127 0.2976 1
O O9 1 0.6994 0.3823 0.6952 1
O O10 1 0.8290 0.3315 0.9618 1
] | 2.006 | 0.4558 |
MP | K2LiAlF6 | data_[K8Li4Al4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.9787]
_cell_length_b [7.9787]
_cell_length_c [7.9787]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2LiAlF6]
_chemical_formula_sum '[K8 Li4 Al4 F24]'
_cell_volume [507.9148]
_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 0.2500 0.2500 0.2500 1
Li Li1 4 0.0000 0.0000 0.5000 1
Al Al2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2312 1
] | 7.442 | 0.7739 |
MP | Cs2MgCl4 | data_[Cs8Mg4Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mg 1.3100 1.5000 0.8600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.9510]
_cell_length_b [7.6617]
_cell_length_c [13.5374]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cs2MgCl4]
_chemical_formula_sum '[Cs8 Mg4 Cl16]'
_cell_volume [1032.1146]
_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 0.0179 0.7500 0.3192 1
Cs Cs1 4 0.1384 0.2500 0.0928 1
Mg Mg2 4 0.2290 0.2500 0.4229 1
Cl Cl3 8 0.1807 0.5026 0.8464 1
Cl Cl4 4 0.0053 0.7500 0.5884 1
Cl Cl5 4 0.1868 0.7500 0.0851 1
] | 5.24 | 0.6849 |
MP | TlBS3 | data_[Tl4B4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
B 2.0400 0.8500 0.4100
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0676]
_cell_length_b [12.1701]
_cell_length_c [5.8318]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.6723]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TlBS3]
_chemical_formula_sum '[Tl4 B4 S12]'
_cell_volume [459.4035]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.2479 0.5897 0.2252 1
B B1 4 0.2997 0.2305 0.3590 1
S S2 4 0.0589 0.1825 0.8315 1
S S3 4 0.1895 0.0990 0.1716 1
S S4 4 0.4630 0.1989 0.7035 1
] | 1.803 | 0.4325 |
MP | Ca7(VN3)3 | data_[Ca14V6N18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
V 1.6300 1.3500 0.7775
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.0780]
_cell_length_b [9.9982]
_cell_length_c [9.0308]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4999]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ca7(VN3)3]
_chemical_formula_sum '[Ca14 V6 N18]'
_cell_volume [548.6007]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0689 0.0838 0.1698 1
Ca Ca1 4 0.2477 0.5805 0.5124 1
Ca Ca2 4 0.4223 0.0685 0.8381 1
Ca Ca3 2 0.0897 0.7500 0.2064 1
V V4 2 0.2812 0.2500 0.5710 1
V V5 2 0.3265 0.7500 0.9360 1
V V6 2 0.4525 0.2500 0.2815 1
N N7 4 0.1251 0.1068 0.6544 1
N N8 4 0.2314 0.5956 0.0220 1
N N9 4 0.3634 0.1048 0.3770 1
N N10 2 0.2255 0.7500 0.7310 1
N N11 2 0.3547 0.2500 0.0710 1
N N12 2 0.4584 0.7500 0.3355 1
] | 0.295 | 0.143 |
MP | Rb2H8O5 | data_[Rb16H64O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [15.0347]
_cell_length_b [7.5148]
_cell_length_c [14.9995]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.4818]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Rb2H8O5]
_chemical_formula_sum '[Rb16 H64 O40]'
_cell_volume [1475.2384]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.1137 0.0026 0.3032 1
Rb Rb1 4 0.1435 0.0171 0.0588 1
Rb Rb2 4 0.3736 0.4949 0.4415 1
Rb Rb3 4 0.3954 0.0202 0.4451 1
H H4 4 0.0321 0.3559 0.6671 1
H H5 4 0.0386 0.3590 0.1758 1
H H6 4 0.0423 0.3472 0.3884 1
H H7 4 0.0621 0.3536 0.8825 1
H H8 4 0.1684 0.2865 0.2047 1
H H9 4 0.1876 0.3699 0.9411 1
H H10 4 0.1985 0.3574 0.4661 1
H H11 4 0.2153 0.3275 0.7346 1
H H12 4 0.2912 0.2998 0.2349 1
H H13 4 0.2926 0.3096 0.0813 1
H H14 4 0.2927 0.2925 0.5725 1
H H15 4 0.3060 0.2495 0.7227 1
H H16 4 0.4193 0.2353 0.0972 1
H H17 4 0.4296 0.2968 0.6683 1
H H18 4 0.4542 0.2848 0.8094 1
H H19 4 0.4553 0.2860 0.2941 1
O O20 4 0.0011 0.2434 0.3858 1
O O21 4 0.0546 0.2741 0.1370 1
O O22 4 0.1273 0.4453 0.8972 1
O O23 4 0.2459 0.2666 0.2614 1
O O24 4 0.2466 0.2563 0.4982 1
O O25 4 0.2547 0.2184 0.7468 1
O O26 4 0.3034 0.2347 0.0345 1
O O27 4 0.3829 0.3379 0.6920 1
O O28 4 0.4903 0.2670 0.3680 1
O O29 4 0.4993 0.2540 0.1319 1
] | 3.617 | 0.5932 |
MP | KNd(SO4)2 | data_[K4Nd4S8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nd 1.1400 1.8500 1.2765
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7744]
_cell_length_b [7.2794]
_cell_length_c [10.7950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.6420]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KNd(SO4)2]
_chemical_formula_sum '[K4 Nd4 S8 O32]'
_cell_volume [688.7692]
_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 0.4393 0.6511 0.1545 1
Nd Nd1 4 0.0567 0.1690 0.8496 1
S S2 4 0.1817 0.6664 0.8908 1
S S3 4 0.2730 0.1575 0.0913 1
O O4 4 0.0968 0.5111 0.8235 1
O O5 4 0.1240 0.0553 0.0624 1
O O6 4 0.1250 0.6804 0.0175 1
O O7 4 0.1354 0.6680 0.3111 1
O O8 4 0.2455 0.1987 0.6871 1
O O9 4 0.3007 0.2476 0.9696 1
O O10 4 0.3462 0.6427 0.8938 1
O O11 4 0.3939 0.0326 0.1329 1
] | 5.67 | 0.7048 |
MP | LiVTeO5 | data_[Li4V4Te4O20]
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
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.2210]
_cell_length_b [8.4810]
_cell_length_c [9.6576]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [LiVTeO5]
_chemical_formula_sum '[Li4 V4 Te4 O20]'
_cell_volume [427.6308]
_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 0.0371 0.8786 0.9759 1
V V1 4 0.0427 0.5223 0.8523 1
Te Te2 4 0.0379 0.8173 0.3525 1
O O3 4 0.1552 0.4946 0.6880 1
O O4 4 0.1634 0.9765 0.4696 1
O O5 4 0.1880 0.3244 0.9188 1
O O6 4 0.2145 0.8999 0.1907 1
O O7 4 0.2150 0.6759 0.9107 1
] | 2.791 | 0.5312 |
MP | Mg(BrO3)2 | data_[Mg2Br4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.3685]
_cell_length_b [5.6071]
_cell_length_c [6.3629]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8347]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mg(BrO3)2]
_chemical_formula_sum '[Mg2 Br4 O12]'
_cell_volume [298.4111]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.0000 0.0000 1
Br Br1 4 0.1518 0.5000 0.2683 1
O O2 8 0.0299 0.2620 0.2452 1
O O3 4 0.2413 0.0000 0.9495 1
] | 4.145 | 0.6265 |
MP | HgBrCl | data_[Hg4Br4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Br 2.9600 1.1500 0.8825
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.4680]
_cell_length_b [6.9198]
_cell_length_c [4.6621]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [HgBrCl]
_chemical_formula_sum '[Hg4 Br4 Cl4]'
_cell_volume [434.4910]
_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
[
Hg Hg0 4 0.1246 0.2500 0.0363 1
Br Br1 4 0.2333 0.7500 0.8622 1
Cl Cl2 4 0.0094 0.7500 0.2787 1
] | 2.78 | 0.5303 |
MP | Ca(ClO3)2 | data_[Ca4Cl8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
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 [7.1586]
_cell_length_b [10.7218]
_cell_length_c [8.7614]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.6040]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca(ClO3)2]
_chemical_formula_sum '[Ca4 Cl8 O24]'
_cell_volume [546.7519]
_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 0.2358 0.1079 0.0098 1
Cl Cl1 4 0.2077 0.0707 0.4175 1
Cl Cl2 4 0.3321 0.6980 0.5794 1
O O3 4 0.0263 0.5275 0.8136 1
O O4 4 0.0832 0.1918 0.3906 1
O O5 4 0.1424 0.6104 0.5411 1
O O6 4 0.3283 0.0897 0.3241 1
O O7 4 0.4327 0.7467 0.2682 1
O O8 4 0.4938 0.1078 0.9054 1
] | 4.758 | 0.6607 |
MP | Cs2TiP4O13 | data_[Cs4Ti2P8O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ti 1.5400 1.4000 0.8517
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2197]
_cell_length_b [8.1217]
_cell_length_c [16.0520]
_cell_angle_alpha [84.2291]
_cell_angle_beta [83.9394]
_cell_angle_gamma [80.4984]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cs2TiP4O13]
_chemical_formula_sum '[Cs4 Ti2 P8 O26]'
_cell_volume [665.0048]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.2667 0.2988 0.5298 1
Cs Cs1 2 0.3244 0.2567 0.0114 1
Ti Ti2 2 0.4453 0.0576 0.2603 1
P P3 2 0.0219 0.9012 0.1637 1
P P4 2 0.1250 0.7802 0.6487 1
P P5 2 0.3148 0.6736 0.2870 1
P P6 2 0.3339 0.5940 0.8040 1
O O7 2 0.0603 0.7478 0.2395 1
O O8 2 0.1174 0.8368 0.0804 1
O O9 2 0.1505 0.6373 0.7287 1
O O10 2 0.1669 0.1424 0.3448 1
O O11 2 0.1816 0.0331 0.1880 1
O O12 2 0.1876 0.5811 0.8882 1
O O13 2 0.2108 0.7001 0.5686 1
O O14 2 0.2571 0.5523 0.3587 1
O O15 2 0.2725 0.0323 0.8255 1
O O16 2 0.2924 0.9129 0.6667 1
O O17 2 0.4331 0.8249 0.3078 1
O O18 2 0.4649 0.2851 0.2083 1
O O19 2 0.4866 0.4086 0.7876 1
] | 2.691 | 0.5226 |
MP | TlVO3 | data_[Tl4V4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [5.3057]
_cell_length_b [11.3517]
_cell_length_c [5.9208]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [TlVO3]
_chemical_formula_sum '[Tl4 V4 O12]'
_cell_volume [356.6011]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.0790 0.0960 0.7500 1
V V1 4 0.4584 0.6689 0.2500 1
O O2 4 0.1416 0.6623 0.2500 1
O O3 4 0.4271 0.0319 0.2500 1
O O4 4 0.4297 0.2500 0.0000 1
] | 2.976 | 0.5463 |
MP | K2CO3 | data_[K8C4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.7318]
_cell_length_b [9.8704]
_cell_length_c [7.1473]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.3286]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2CO3]
_chemical_formula_sum '[K8 C4 O12]'
_cell_volume [401.0538]
_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 0.2415 0.5816 0.6936 1
K K1 4 0.2580 0.2318 0.5246 1
C C2 4 0.2511 0.5841 0.2558 1
O O3 4 0.0625 0.6543 0.2758 1
O O4 4 0.2619 0.0433 0.8064 1
O O5 4 0.4282 0.6410 0.1892 1
] | 3.649 | 0.5953 |
MP | Li9CrN5 | data_[Li18Cr2N10]
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
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.8531]
_cell_length_b [6.7916]
_cell_length_c [7.6223]
_cell_angle_alpha [76.9132]
_cell_angle_beta [75.1007]
_cell_angle_gamma [73.4138]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li9CrN5]
_chemical_formula_sum '[Li18 Cr2 N10]'
_cell_volume [276.7765]
_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 0.0742 0.4410 0.1395 1
Li Li1 2 0.0775 0.9533 0.1413 1
Li Li2 2 0.1475 0.3602 0.4310 1
Li Li3 2 0.1610 0.8394 0.4538 1
Li Li4 2 0.2584 0.7438 0.7664 1
Li Li5 2 0.3687 0.6316 0.0562 1
Li Li6 2 0.3746 0.1506 0.0592 1
Li Li7 2 0.4446 0.0703 0.3567 1
Li Li8 2 0.4465 0.5310 0.3513 1
Cr Cr9 2 0.2473 0.2489 0.7481 1
N N10 2 0.0422 0.2435 0.9628 1
N N11 2 0.1889 0.0777 0.6230 1
N N12 2 0.2031 0.5080 0.6251 1
N N13 2 0.4045 0.3464 0.2000 1
N N14 2 0.4481 0.8367 0.2177 1
] | 1.066 | 0.3266 |
MP | LiFePO4 | data_[Li4Fe4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.6600]
_cell_length_b [6.2975]
_cell_length_c [9.2160]
_cell_angle_alpha [76.5269]
_cell_angle_beta [82.5323]
_cell_angle_gamma [76.2310]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiFePO4]
_chemical_formula_sum '[Li4 Fe4 P4 O16]'
_cell_volume [309.3029]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.1123 0.4626 0.7490 1
Li Li1 2 0.3441 0.6307 0.1099 1
Fe Fe2 2 0.2282 0.8296 0.4144 1
Fe Fe3 2 0.3372 0.9279 0.8016 1
P P4 2 0.1886 0.1783 0.0750 1
P P5 2 0.3040 0.3087 0.4472 1
O O6 2 0.0650 0.7089 0.8615 1
O O7 2 0.1199 0.1601 0.4476 1
O O8 2 0.1719 0.1654 0.9104 1
O O9 2 0.2063 0.5398 0.3444 1
O O10 2 0.2789 0.9394 0.1712 1
O O11 2 0.3440 0.3179 0.6075 1
O O12 2 0.3903 0.3123 0.0742 1
O O13 2 0.4342 0.7962 0.6155 1
] | 3.496 | 0.5849 |
MP | NaAlSi2H2O7 | data_[Na16Al16Si32H32O112]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [19.5961]
_cell_length_b [13.8937]
_cell_length_c [13.7469]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.2307]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaAlSi2H2O7]
_chemical_formula_sum '[Na16 Al16 Si32 H32 O112]'
_cell_volume [2681.8298]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.1720 0.2595 0.1770 1
Na Na1 4 0.0000 0.0740 0.2500 1
Na Na2 4 0.0000 0.4196 0.7500 1
Al Al3 8 0.1190 0.0945 0.9648 1
Al Al4 8 0.1324 0.4072 0.2994 1
Si Si5 8 0.0704 0.3317 0.4545 1
Si Si6 8 0.0865 0.1676 0.7147 1
Si Si7 8 0.1502 0.1249 0.5642 1
Si Si8 8 0.1629 0.3720 0.7572 1
H H9 8 0.0557 0.2986 0.9403 1
H H10 8 0.0574 0.8340 0.6702 1
H H11 8 0.0635 0.3940 0.0065 1
H H12 8 0.1321 0.0815 0.2370 1
O O13 8 0.0276 0.1673 0.9250 1
O O14 8 0.0430 0.6498 0.6383 1
O O15 8 0.0810 0.7876 0.9532 1
O O16 8 0.0889 0.3616 0.9741 1
O O17 8 0.0999 0.0269 0.4766 1
O O18 8 0.1090 0.6122 0.8988 1
O O19 8 0.1106 0.0981 0.8293 1
O O20 8 0.1130 0.2808 0.7658 1
O O21 8 0.1188 0.1427 0.2561 1
O O22 8 0.1224 0.5313 0.2671 1
O O23 8 0.1330 0.3640 0.6123 1
O O24 8 0.1502 0.1328 0.6839 1
O O25 8 0.2222 0.1384 0.1229 1
O O26 8 0.2402 0.3622 0.3603 1
] | 4.754 | 0.6605 |
MP | CaLaMgAl2Si3HO13 | data_[Ca2La2Mg2Al4Si6H2O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
La 1.1000 1.9500 1.1720
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.9922]
_cell_length_b [5.7433]
_cell_length_c [10.1708]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.4062]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CaLaMgAl2Si3HO13]
_chemical_formula_sum '[Ca2 La2 Mg2 Al4 Si6 H2 O26]'
_cell_volume [478.3284]
_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 0.2382 0.7500 0.8478 1
La La1 2 0.4064 0.7500 0.5720 1
Mg Mg2 2 0.2960 0.7500 0.2092 1
Al Al3 2 0.0000 0.0000 0.0000 1
Al Al4 2 0.0000 0.0000 0.5000 1
Si Si5 2 0.1853 0.2500 0.3197 1
Si Si6 2 0.3137 0.2500 0.7176 1
Si Si7 2 0.3365 0.2500 0.0388 1
H H8 2 0.0592 0.7500 0.3179 1
O O9 4 0.2039 0.0114 0.6587 1
O O10 4 0.2347 0.0076 0.0327 1
O O11 4 0.3092 0.0254 0.3593 1
O O12 2 0.0451 0.2500 0.1491 1
O O13 2 0.0500 0.7500 0.1253 1
O O14 2 0.0667 0.2500 0.4098 1
O O15 2 0.0809 0.7500 0.4227 1
O O16 2 0.3813 0.2500 0.8957 1
O O17 2 0.4618 0.2500 0.6682 1
O O18 2 0.4898 0.7500 0.8224 1
] | 4.447 | 0.6439 |
MP | Li7V(O2F)2 | data_[Li14V2O8F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.4200]
_cell_length_b [5.9519]
_cell_length_c [9.6062]
_cell_angle_alpha [102.6602]
_cell_angle_beta [92.5523]
_cell_angle_gamma [116.9998]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li7V(O2F)2]
_chemical_formula_sum '[Li14 V2 O8 F4]'
_cell_volume [265.6745]
_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 1 0.1467 0.6307 0.2480 1
Li Li1 1 0.1722 0.6254 0.9339 1
Li Li2 1 0.3228 0.4000 0.5532 1
Li Li3 1 0.3696 0.3559 0.8924 1
Li Li4 1 0.3728 0.3726 0.2521 1
Li Li5 1 0.4586 0.0063 0.1793 1
Li Li6 1 0.5277 0.9523 0.8103 1
Li Li7 1 0.6281 0.6478 0.1165 1
Li Li8 1 0.6875 0.6232 0.7522 1
Li Li9 1 0.7004 0.6613 0.4547 1
Li Li10 1 0.8006 0.3538 0.0399 1
Li Li11 1 0.8618 0.3680 0.4002 1
Li Li12 1 0.9671 0.0628 0.6888 1
Li Li13 1 0.9919 0.9590 0.3299 1
V V14 1 0.0025 0.0012 0.0013 1
V V15 1 0.4579 0.9555 0.4881 1
O O16 1 0.0321 0.7565 0.1112 1
O O17 1 0.0641 0.7347 0.4334 1
O O18 1 0.4234 0.2462 0.0608 1
O O19 1 0.4664 0.2403 0.3963 1
O O20 1 0.5399 0.7603 0.3026 1
O O21 1 0.5711 0.7821 0.6190 1
O O22 1 0.5804 0.7438 0.9409 1
O O23 1 0.9673 0.2366 0.8905 1
F F24 1 0.0807 0.8024 0.8132 1
F F25 1 0.4166 0.2441 0.6957 1
F F26 1 0.9353 0.2052 0.5251 1
F F27 1 0.9545 0.2425 0.2031 1
] | 1.001 | 0.3151 |
MP | Er3Tl2Cu5S8 | data_[Er6Tl4Cu10S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Tl 1.6200 1.9000 1.3325
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [13.8265]
_cell_length_b [3.9082]
_cell_length_c [14.4216]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.2560]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Er3Tl2Cu5S8]
_chemical_formula_sum '[Er6 Tl4 Cu10 S16]'
_cell_volume [726.2907]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 2 0.1662 0.5000 0.8273 1
Er Er1 2 0.3029 0.5000 0.2128 1
Er Er2 2 0.4629 0.5000 0.5923 1
Tl Tl3 2 0.0001 0.0000 0.9996 1
Tl Tl4 2 0.1285 0.5000 0.4138 1
Cu Cu5 2 0.0209 0.0000 0.2090 1
Cu Cu6 2 0.2128 0.0000 0.6625 1
Cu Cu7 2 0.2825 0.0000 0.0182 1
Cu Cu8 2 0.3432 0.0000 0.4070 1
Cu Cu9 2 0.4144 0.0000 0.7573 1
S S10 2 0.0149 0.0000 0.7925 1
S S11 2 0.1137 0.5000 0.6274 1
S S12 2 0.1875 0.5000 0.0167 1
S S13 2 0.1955 0.0000 0.2583 1
S S14 2 0.3046 0.0000 0.8496 1
S S15 2 0.3248 0.0000 0.5714 1
S S16 2 0.4249 0.0000 0.1692 1
S S17 2 0.4377 0.5000 0.4017 1
] | 1.283 | 0.3621 |
MP | CsTeF5 | data_[Cs4Te4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Te 2.1000 1.4000 1.2933
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.4769]
_cell_length_b [6.7479]
_cell_length_c [8.5303]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsTeF5]
_chemical_formula_sum '[Cs4 Te4 F20]'
_cell_volume [603.0692]
_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 0.1668 0.2500 0.6354 1
Te Te1 4 0.0713 0.2500 0.1383 1
F F2 8 0.0669 0.0405 0.3059 1
F F3 8 0.1361 0.0441 0.9849 1
F F4 4 0.2488 0.2500 0.1951 1
] | 4.634 | 0.6541 |
MP | NdMoI4O15 | data_[Nd2Mo2I8O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Mo 2.1600 1.4500 0.7750
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.0758]
_cell_length_b [14.2291]
_cell_length_c [7.2444]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.0946]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [NdMoI4O15]
_chemical_formula_sum '[Nd2 Mo2 I8 O30]'
_cell_volume [665.8327]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 2 0.0821 0.5595 0.4310 1
Mo Mo1 2 0.4151 0.2280 0.2165 1
I I2 2 0.1484 0.6894 0.9550 1
I I3 2 0.2377 0.3095 0.6983 1
I I4 2 0.2421 0.9649 0.1312 1
I I5 2 0.4779 0.4703 0.2430 1
O O6 2 0.0395 0.9587 0.8761 1
O O7 2 0.0468 0.2170 0.6028 1
O O8 2 0.0739 0.4104 0.5911 1
O O9 2 0.0914 0.5922 0.7751 1
O O10 2 0.2288 0.6220 0.1885 1
O O11 2 0.2313 0.1326 0.0652 1
O O12 2 0.2342 0.3160 0.9562 1
O O13 2 0.2457 0.8403 0.2011 1
O O14 2 0.2682 0.2688 0.3468 1
O O15 2 0.2855 0.0374 0.6437 1
O O16 2 0.3895 0.6576 0.6087 1
O O17 2 0.4019 0.4727 0.4582 1
O O18 2 0.4039 0.8506 0.7096 1
O O19 2 0.4180 0.7153 0.9889 1
O O20 2 0.4822 0.9644 0.0916 1
] | 0.122 | 0.0749 |
MP | LaV2IO9 | data_[La4V8I4O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
V 1.6300 1.3500 0.7775
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [7.1784]
_cell_length_b [14.8755]
_cell_length_c [7.3677]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [LaV2IO9]
_chemical_formula_sum '[La4 V8 I4 O36]'
_cell_volume [786.7467]
_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 0.1518 0.5499 0.7500 1
V V1 4 0.1821 0.2290 0.2500 1
V V2 4 0.4682 0.7500 0.0000 1
I I3 4 0.2982 0.5574 0.2500 1
O O4 8 0.1744 0.0063 0.5711 1
O O5 8 0.3351 0.6584 0.5427 1
O O6 4 0.0127 0.1932 0.7500 1
O O7 4 0.0867 0.1261 0.2500 1
O O8 4 0.2600 0.2500 0.0000 1
O O9 4 0.4666 0.2219 0.2500 1
O O10 4 0.4772 0.0020 0.2500 1
] | 2.51 | 0.5065 |
MP | InAgS2 | data_[In2Ag2S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.7822]
_cell_length_b [3.7122]
_cell_length_c [6.7306]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.9158]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [InAgS2]
_chemical_formula_sum '[In2 Ag2 S4]'
_cell_volume [167.8402]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 2 0.0000 0.0000 0.0000 1
Ag Ag1 2 0.0000 0.0000 0.5000 1
S S2 4 0.1455 0.5000 0.7726 1
] | 0.114 | 0.0711 |
MP | RbCr3O8 | data_[Rb2Cr6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.9362]
_cell_length_b [5.5376]
_cell_length_c [8.2272]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.8105]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [RbCr3O8]
_chemical_formula_sum '[Rb2 Cr6 O16]'
_cell_volume [405.6917]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.0000 0.0000 0.5000 1
Cr Cr1 4 0.1303 0.5000 0.8036 1
Cr Cr2 2 0.0000 0.0000 0.0000 1
O O3 8 0.0261 0.2496 0.8286 1
O O4 4 0.1788 0.5000 0.6173 1
O O5 4 0.2201 0.0000 0.0623 1
] | 1.832 | 0.4359 |
MP | LiAgF4 | data_[Li4Ag4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ag 1.9300 1.6000 1.0867
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.9679]
_cell_length_b [8.4437]
_cell_length_c [7.8945]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.9831]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiAgF4]
_chemical_formula_sum '[Li4 Ag4 F16]'
_cell_volume [341.0534]
_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 0.3610 0.0032 0.6520 1
Ag Ag1 4 0.0277 0.6636 0.3883 1
F F2 4 0.1651 0.1977 0.5273 1
F F3 4 0.2261 0.5164 0.3240 1
F F4 4 0.2656 0.0109 0.2410 1
F F5 4 0.3360 0.7031 0.0367 1
] | 1.524 | 0.3969 |
MP | Bi(IO3)3 | data_[Bi4I12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.9752]
_cell_length_b [6.1142]
_cell_length_c [17.0194]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.9800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Bi(IO3)3]
_chemical_formula_sum '[Bi4 I12 O36]'
_cell_volume [846.5855]
_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 4 0.3477 0.2179 0.8946 1
I I1 4 0.0850 0.5965 0.1986 1
I I2 4 0.1434 0.6371 0.4793 1
I I3 4 0.4324 0.1841 0.6459 1
O O4 4 0.0965 0.0286 0.8802 1
O O5 4 0.1300 0.0068 0.3661 1
O O6 4 0.1424 0.0822 0.0550 1
O O7 4 0.1549 0.1783 0.7451 1
O O8 4 0.1654 0.5866 0.1163 1
O O9 4 0.3664 0.6030 0.5097 1
O O10 4 0.3959 0.1005 0.5363 1
O O11 4 0.3985 0.6133 0.3287 1
O O12 4 0.4371 0.0540 0.3014 1
] | 3.026 | 0.5503 |
MP | Li3V3SbO8 | data_[Li6V6Sb2O16]
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
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.5435]
_cell_length_b [6.1641]
_cell_length_c [6.1161]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.3020]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3V3SbO8]
_chemical_formula_sum '[Li6 V6 Sb2 O16]'
_cell_volume [324.3975]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2500 0.2500 0.0000 1
Li Li1 2 0.0000 0.0000 0.5000 1
V V2 4 0.2500 0.2500 0.5000 1
V V3 2 0.0000 0.5000 0.0000 1
Sb Sb4 2 0.0000 0.0000 0.0000 1
O O5 8 0.0106 0.2335 0.2400 1
O O6 4 0.2338 0.0000 0.2389 1
O O7 4 0.2495 0.5000 0.2790 1
] | 0.757 | 0.2668 |
MP | Na4Sr2TiAs4 | data_[Na16Sr8Ti4As16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sr 0.9500 2.0000 1.3200
Ti 1.5400 1.4000 0.8517
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [9.6253]
_cell_length_b [16.7146]
_cell_length_c [7.6230]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1704]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Na4Sr2TiAs4]
_chemical_formula_sum '[Na16 Sr8 Ti4 As16]'
_cell_volume [1226.3999]
_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 0.0056 0.1390 0.7187 1
Na Na1 4 0.2028 0.9310 0.7092 1
Na Na2 4 0.2932 0.2348 0.8840 1
Na Na3 4 0.2963 0.4274 0.7231 1
Sr Sr4 4 0.2060 0.2614 0.3882 1
Sr Sr5 4 0.4935 0.0288 0.8870 1
Ti Ti6 4 0.0046 0.3318 0.9979 1
As As7 4 0.2116 0.4055 0.1067 1
As As8 4 0.2888 0.0954 0.5961 1
As As9 4 0.4987 0.3084 0.6004 1
As As10 4 0.4989 0.1642 0.1710 1
] | 1.209 | 0.3505 |
MP | KVH24(SO10)2 | data_[K4V4H96S8O80]
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
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 [Pa-3]
_cell_length_a [12.3828]
_cell_length_b [12.3828]
_cell_length_c [12.3828]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [KVH24(SO10)2]
_chemical_formula_sum '[K4 V4 H96 S8 O80]'
_cell_volume [1898.7129]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0000 0.5000 1
V V1 4 0.0000 0.0000 0.0000 1
H H2 24 0.0065 0.2223 0.2865 1
H H3 24 0.0213 0.2140 0.9406 1
H H4 24 0.0264 0.7072 0.4348 1
H H5 24 0.1263 0.2136 0.3241 1
S S6 8 0.1748 0.6748 0.8252 1
O O7 24 0.0011 0.5027 0.6639 1
O O8 24 0.0516 0.2012 0.3493 1
O O9 24 0.0631 0.7203 0.8295 1
O O10 8 0.2448 0.7448 0.7552 1
] | 0.597 | 0.23 |
MP | Rb2TcI6 | data_[Rb8Tc4I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Tc 1.9000 1.3500 0.7417
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.3939]
_cell_length_b [11.3939]
_cell_length_c [11.3939]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Rb2TcI6]
_chemical_formula_sum '[Rb8 Tc4 I24]'
_cell_volume [1479.1740]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.2500 0.2500 0.2500 1
Tc Tc1 4 0.0000 0.0000 0.0000 1
I I2 24 0.0000 0.0000 0.2401 1
] | 0.545 | 0.2169 |
MP | LaMg2Cr3S8 | data_[La3Mg6Cr9S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Mg 1.3100 1.5000 0.8600
Cr 1.6600 1.4000 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.3699]
_cell_length_b [7.3699]
_cell_length_c [18.7692]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [LaMg2Cr3S8]
_chemical_formula_sum '[La3 Mg6 Cr9 S24]'
_cell_volume [882.8712]
_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
[
La La0 3 -0.0000 -0.0000 0.5000 1
Mg Mg1 6 0.0000 0.0000 0.1240 1
Cr Cr2 9 0.0000 0.5000 0.0000 1
S S3 18 0.0103 0.5051 0.2673 1
S S4 6 0.0000 0.0000 0.2631 1
] | 0.642 | 0.2409 |
MP | Li3SbS3 | data_[Li24Sb8S24]
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 [P2_1/c]
_cell_length_a [8.5169]
_cell_length_b [10.5185]
_cell_length_c [13.7317]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4963]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li3SbS3]
_chemical_formula_sum '[Li24 Sb8 S24]'
_cell_volume [1229.7309]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0706 0.0418 0.8958 1
Li Li1 4 0.1572 0.0859 0.4190 1
Li Li2 4 0.1717 0.6148 0.2028 1
Li Li3 4 0.3027 0.5927 0.6749 1
Li Li4 4 0.3727 0.1065 0.9616 1
Li Li5 4 0.4282 0.5200 0.1051 1
Sb Sb6 4 0.2291 0.7462 0.9424 1
Sb Sb7 4 0.2503 0.2487 0.6933 1
S S8 4 0.0464 0.2464 0.8175 1
S S9 4 0.1658 0.0649 0.5944 1
S S10 4 0.1728 0.0754 0.0809 1
S S11 4 0.3190 0.5674 0.3492 1
S S12 4 0.3303 0.5687 0.8467 1
S S13 4 0.4251 0.7448 0.0791 1
] | 2.318 | 0.4882 |
MP | Mn2HO4 | data_[Mn16H8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/n]
_cell_length_a [10.2569]
_cell_length_b [10.2569]
_cell_length_c [5.9930]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [86]
_chemical_formula_structural [Mn2HO4]
_chemical_formula_sum '[Mn16 H8 O32]'
_cell_volume [630.4928]
_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
[
Mn Mn0 8 0.1454 0.8378 0.8802 1
Mn Mn1 8 0.1474 0.8332 0.3713 1
H H2 8 0.0679 0.6452 0.6264 1
O O3 8 0.0437 0.1659 0.3754 1
O O4 8 0.0478 0.1618 0.8718 1
O O5 8 0.1434 0.7032 0.6300 1
O O6 8 0.1606 0.7065 0.1231 1
] | 0.43 | 0.1855 |
MP | RbLiMg(BH4)4 | data_[Rb4Li4Mg4B16H64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Aea2]
_cell_length_a [8.2540]
_cell_length_b [9.5214]
_cell_length_c [12.4769]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [41]
_chemical_formula_structural [RbLiMg(BH4)4]
_chemical_formula_sum '[Rb4 Li4 Mg4 B16 H64]'
_cell_volume [980.5613]
_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 0.0000 0.7042 1
Li Li1 4 0.0000 0.0000 0.3465 1
Mg Mg2 4 0.0000 0.0000 0.0591 1
B B3 8 0.1048 0.1621 0.1959 1
B B4 8 0.2341 0.4664 0.4458 1
H H5 8 0.0159 0.1937 0.1199 1
H H6 8 0.0262 0.1821 0.2776 1
H H7 8 0.1350 0.4683 0.9913 1
H H8 8 0.1474 0.0378 0.1907 1
H H9 8 0.1549 0.3678 0.4826 1
H H10 8 0.1691 0.0822 0.9575 1
H H11 8 0.2247 0.2356 0.1919 1
H H12 8 0.2492 0.4439 0.3504 1
] | 6.495 | 0.7392 |
MP | Tl4SiSe4 | data_[Tl32Si8Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Si 1.9000 1.1000 0.5400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.1798]
_cell_length_b [7.4927]
_cell_length_c [25.2845]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.7629]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Tl4SiSe4]
_chemical_formula_sum '[Tl32 Si8 Se32]'
_cell_volume [2274.0434]
_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
[
Tl Tl0 8 0.1154 0.2095 0.8250 1
Tl Tl1 8 0.1853 0.4641 0.4999 1
Tl Tl2 8 0.1952 0.1428 0.6636 1
Tl Tl3 4 0.0000 0.0000 0.0000 1
Tl Tl4 4 0.0000 0.1751 0.2500 1
Si Si5 8 0.0635 0.3770 0.1235 1
Se Se6 8 0.0173 0.3575 0.5777 1
Se Se7 8 0.0932 0.2021 0.3817 1
Se Se8 8 0.1479 0.5466 0.7087 1
Se Se9 8 0.1901 0.2223 0.0827 1
] | 1.474 | 0.39 |
MP | RbCO2 | data_[Rb8C8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.4788]
_cell_length_b [10.6501]
_cell_length_c [8.3454]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.6629]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbCO2]
_chemical_formula_sum '[Rb8 C8 O16]'
_cell_volume [570.6849]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.2307 0.0841 0.8341 1
Rb Rb1 4 0.2836 0.7054 0.9800 1
C C2 4 0.1669 0.1066 0.3415 1
C C3 4 0.3130 0.0546 0.2271 1
O O4 4 0.0017 0.6565 0.2260 1
O O5 4 0.2256 0.0977 0.4924 1
O O6 4 0.2753 0.5557 0.6703 1
O O7 4 0.4594 0.1262 0.1952 1
] | 4.246 | 0.6325 |
MP | Zn(NO3)2 | data_[Zn4N8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [7.6214]
_cell_length_b [7.6214]
_cell_length_c [7.6214]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [Zn(NO3)2]
_chemical_formula_sum '[Zn4 N8 O24]'
_cell_volume [442.6906]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0000 0.0000 0.5000 1
N N1 8 0.1657 0.1657 0.1657 1
O O2 24 0.0451 0.2205 0.6728 1
] | 3.428 | 0.5802 |
MP | Be3Cd4Si3SeO12 | data_[Be6Cd8Si6Se2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Cd 1.6900 1.5500 1.0900
Si 1.9000 1.1000 0.5400
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-43n]
_cell_length_a [8.6113]
_cell_length_b [8.6113]
_cell_length_c [8.6113]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [218]
_chemical_formula_structural [Be3Cd4Si3SeO12]
_chemical_formula_sum '[Be6 Cd8 Si6 Se2 O24]'
_cell_volume [638.5725]
_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
[
Be Be0 6 0.0000 0.2500 0.5000 1
Cd Cd1 8 0.1763 0.1763 0.1763 1
Si Si2 6 0.0000 0.5000 0.2500 1
Se Se3 2 0.0000 0.0000 0.0000 1
O O4 24 0.0673 0.3551 0.6448 1
] | 2.499 | 0.5055 |
MP | Li7Cr3(SiO6)2 | data_[Li14Cr6Si4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [4.9452]
_cell_length_b [8.5648]
_cell_length_c [9.8239]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.6585]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li7Cr3(SiO6)2]
_chemical_formula_sum '[Li14 Cr6 Si4 O24]'
_cell_volume [410.1869]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2453 0.1638 0.2443 1
Li Li1 4 0.2461 0.0000 0.7557 1
Li Li2 2 0.0000 0.0000 0.0000 1
Cr Cr3 4 0.0000 0.1668 0.5000 1
Cr Cr4 2 0.0000 0.5000 0.5000 1
Si Si5 4 0.0000 0.3333 0.0000 1
O O6 8 0.1280 0.3333 0.3826 1
O O7 8 0.1525 0.1869 0.8969 1
O O8 4 0.0918 0.5000 0.8969 1
O O9 4 0.1267 0.0000 0.3804 1
] | 3.344 | 0.5742 |
MP | Fe4H14O13 | data_[Fe4H14O13]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6477]
_cell_length_b [6.7124]
_cell_length_c [6.7516]
_cell_angle_alpha [110.8090]
_cell_angle_beta [109.8720]
_cell_angle_gamma [107.2840]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Fe4H14O13]
_chemical_formula_sum '[Fe4 H14 O13]'
_cell_volume [233.0175]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 1 0.0000 0.0000 0.5000 1
Fe Fe1 1 0.0000 0.5000 0.0000 1
Fe Fe2 1 0.5000 0.0000 0.0000 1
Fe Fe3 1 0.5000 0.5000 0.5000 1
H H4 2 0.0523 0.2398 0.1915 1
H H5 2 0.1667 0.4291 0.7164 1
H H6 2 0.1978 0.1498 0.9561 1
H H7 2 0.2328 0.6907 0.5577 1
H H8 2 0.3188 0.9373 0.2613 1
H H9 2 0.4449 0.1842 0.6266 1
H H10 2 0.4556 0.6228 0.0625 1
O O11 2 0.0085 0.3182 0.6865 1
O O12 2 0.1791 0.3579 0.1846 1
O O13 2 0.1897 0.0098 0.8258 1
O O14 2 0.3130 0.1765 0.4928 1
O O15 2 0.3191 0.8004 0.1353 1
O O16 2 0.3707 0.6959 0.6841 1
O O17 1 0.5000 0.5000 0.0000 1
] | 1.809 | 0.4332 |
MP | CuH6C2SeI | data_[Cu4H24C8Se4I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Se 2.5500 1.1500 1.0133
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6661]
_cell_length_b [7.2148]
_cell_length_c [11.4273]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.1830]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH6C2SeI]
_chemical_formula_sum '[Cu4 H24 C8 Se4 I4]'
_cell_volume [631.5801]
_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
[
Cu Cu0 4 0.4977 0.0447 0.6195 1
H H1 4 0.0717 0.5860 0.2243 1
H H2 4 0.0854 0.7418 0.8398 1
H H3 4 0.1675 0.5263 0.3655 1
H H4 4 0.1910 0.7079 0.5673 1
H H5 4 0.2219 0.5062 0.6608 1
H H6 4 0.3936 0.5816 0.5691 1
C C7 4 0.1476 0.6372 0.3011 1
C C8 4 0.2838 0.6257 0.6209 1
Se Se9 4 0.3784 0.7122 0.2462 1
I I10 4 0.2452 0.1401 0.4734 1
] | 2.468 | 0.5026 |
MP | Hg2Te2O7 | data_[Hg16Te16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.3105]
_cell_length_b [7.5493]
_cell_length_c [13.7004]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.1930]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Hg2Te2O7]
_chemical_formula_sum '[Hg16 Te16 O56]'
_cell_volume [1265.4305]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 4 0.0000 0.2341 0.2500 1
Hg Hg1 4 0.0000 0.2905 0.7500 1
Hg Hg2 4 0.2500 0.2500 0.0000 1
Hg Hg3 4 0.2500 0.2500 0.5000 1
Te Te4 8 0.2254 0.9964 0.2571 1
Te Te5 4 0.0000 0.0000 0.0000 1
Te Te6 4 0.0000 0.5000 0.0000 1
O O7 8 0.0380 0.2490 0.0454 1
O O8 8 0.0567 0.0542 0.6537 1
O O9 8 0.0624 0.4818 0.8941 1
O O10 8 0.1461 0.5686 0.1014 1
O O11 8 0.1480 0.0202 0.5055 1
O O12 8 0.1694 0.2085 0.3005 1
O O13 8 0.1905 0.1983 0.8290 1
] | 1.568 | 0.4028 |
MP | CaNdGa3O7 | data_[Ca2Nd2Ga6O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Nd 1.1400 1.8500 1.2765
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.2926]
_cell_length_b [7.9746]
_cell_length_c [7.9948]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2771]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [CaNdGa3O7]
_chemical_formula_sum '[Ca2 Nd2 Ga6 O14]'
_cell_volume [337.4284]
_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 0.4862 0.8371 0.0797 1
Nd Nd1 2 0.4858 0.1595 0.4051 1
Ga Ga2 2 0.0004 0.9990 0.7493 1
Ga Ga3 2 0.0352 0.3559 0.6067 1
Ga Ga4 2 0.0373 0.6442 0.8951 1
O O5 2 0.2053 0.4954 0.7531 1
O O6 2 0.2057 0.5974 0.0937 1
O O7 2 0.2068 0.1561 0.6470 1
O O8 2 0.2178 0.8371 0.8319 1
O O9 2 0.2180 0.4125 0.4123 1
O O10 2 0.3058 0.1420 0.1214 1
O O11 2 0.3088 0.8638 0.4005 1
] | 3.231 | 0.5659 |
MP | BaH4O3 | data_[Ba2H8O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [3.9890]
_cell_length_b [7.0069]
_cell_length_c [6.3882]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8006]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [BaH4O3]
_chemical_formula_sum '[Ba2 H8 O6]'
_cell_volume [178.5386]
_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 0.0042 0.7408 0.3442 1
H H1 2 0.1956 0.6976 0.8727 1
H H2 2 0.2065 0.1988 0.1274 1
H H3 2 0.4801 0.0519 0.3958 1
H H4 2 0.4967 0.9076 0.9908 1
O O5 2 0.0084 0.1481 0.2094 1
O O6 2 0.4947 0.9795 0.5265 1
O O7 2 0.4983 0.7724 0.0313 1
] | 4.207 | 0.6302 |
MP | Ba2MnAl2CuF14 | data_[Ba8Mn4Al8Cu4F56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mn 1.5500 1.4000 0.6483
Al 1.6100 1.2500 0.6750
Cu 1.9000 1.3500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.9226]
_cell_length_b [5.2626]
_cell_length_c [14.5516]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.1259]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba2MnAl2CuF14]
_chemical_formula_sum '[Ba8 Mn4 Al8 Cu4 F56]'
_cell_volume [1065.4375]
_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 0.1889 0.4401 0.6212 1
Mn Mn1 4 0.0000 0.0750 0.2500 1
Al Al2 8 0.1186 0.4830 0.8741 1
Cu Cu3 4 0.0000 0.0000 0.0000 1
F F4 8 0.0027 0.4227 0.1559 1
F F5 8 0.0573 0.0486 0.6208 1
F F6 8 0.0836 0.2956 0.9753 1
F F7 8 0.1144 0.2123 0.7960 1
F F8 8 0.1325 0.2422 0.4527 1
F F9 8 0.1575 0.3050 0.2802 1
F F10 8 0.2434 0.4162 0.9041 1
] | 0.882 | 0.2926 |
MP | B5SbO10 | data_[B20Sb4O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2986]
_cell_length_b [15.0568]
_cell_length_c [7.2888]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8355]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [B5SbO10]
_chemical_formula_sum '[B20 Sb4 O40]'
_cell_volume [800.5832]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 4 0.2013 0.5277 0.4111 1
B B1 4 0.2196 0.2219 0.5193 1
B B2 4 0.2450 0.0040 0.2255 1
B B3 4 0.3140 0.1202 0.0029 1
B B4 4 0.4676 0.7419 0.5022 1
Sb Sb5 4 0.1543 0.6250 0.0325 1
O O6 4 0.0916 0.1519 0.5368 1
O O7 4 0.1422 0.5936 0.2836 1
O O8 4 0.1697 0.5517 0.5928 1
O O9 4 0.1739 0.1928 0.9926 1
O O10 4 0.2402 0.5211 0.9135 1
O O11 4 0.2726 0.0507 0.8654 1
O O12 4 0.2801 0.7350 0.0142 1
O O13 4 0.3182 0.0833 0.1924 1
O O14 4 0.4028 0.1942 0.5349 1
O O15 4 0.4980 0.1558 0.9711 1
] | 2.259 | 0.4824 |
MP | Co2OF3 | data_[Co8O4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [6.2970]
_cell_length_b [6.8289]
_cell_length_c [6.4131]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Co2OF3]
_chemical_formula_sum '[Co8 O4 F12]'
_cell_volume [275.7736]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.0000 0.2500 0.2866 1
Co Co1 4 0.2500 0.2500 0.7500 1
O O2 4 0.0000 0.2500 0.5590 1
F F3 8 0.2500 0.0565 0.2500 1
F F4 4 0.0000 0.2500 0.9691 1
] | 0.262 | 0.1315 |
Subsets and Splits
No saved queries yet
Save your SQL queries to embed, download, and access them later. Queries will appear here once saved.