Material ID
string | dope_type
string | pf_at_500K
string | CIF
string | Database
string | Reduced Formula
string | norm_pf_at_500K
string |
|---|---|---|---|---|---|---|
mp-23495
|
1
|
495901969637148.06
|
data_[K4Zn2Br8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zn 1.6500 1.3500 0.8800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.3638]
_cell_length_b [7.6335]
_cell_length_c [9.3264]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8707]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [K2ZnBr4]
_chemical_formula_sum '[K4 Zn2 Br8]'
_cell_volume [496.0716]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.2214 0.2500 0.4259 1
K K1 2 0.2943 0.2500 0.9554 1
Zn Zn2 2 0.2819 0.7500 0.2061 1
Br Br3 4 0.4998 0.5008 0.7336 1
Br Br4 2 0.0748 0.7500 0.3628 1
Br Br5 2 0.1069 0.7500 0.9352 1
]
|
Ricci_MP
|
K2ZnBr4
|
14.6954
|
mp-781689
|
0
|
645806780460282.2
|
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 [P2_1/c]
_cell_length_a [5.7166]
_cell_length_b [4.7360]
_cell_length_c [10.3907]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.6017]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Co2OF3]
_chemical_formula_sum '[Co8 O4 F12]'
_cell_volume [279.4565]
_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 0.2589 0.0312 0.7689 1
Co Co1 2 0.0000 0.0000 0.0000 1
Co Co2 2 0.5000 0.0000 0.5000 1
O O3 4 0.2811 0.1998 0.9247 1
F F4 4 0.0155 0.1991 0.1759 1
F F5 4 0.2243 0.6853 0.0881 1
F F6 4 0.4782 0.7003 0.8207 1
]
|
Ricci_MP
|
Co2OF3
|
14.8101
|
mp-554288
|
1
|
573245180142218.1
|
data_[Na4P4H16O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
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 [Pna2_1]
_cell_length_a [7.6463]
_cell_length_b [7.8771]
_cell_length_c [7.5565]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [NaPH4O5]
_chemical_formula_sum '[Na4 P4 H16 O20]'
_cell_volume [455.1362]
_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 0.0041 0.0145 0.9835 1
P P1 4 0.1200 0.3787 0.2455 1
H H2 4 0.0518 0.3966 0.9638 1
H H3 4 0.1898 0.7283 0.2115 1
H H4 4 0.2156 0.6608 0.8412 1
H H5 4 0.2234 0.4051 0.7280 1
O O6 4 0.0480 0.5465 0.8270 1
O O7 4 0.0707 0.3029 0.0555 1
O O8 4 0.1618 0.8509 0.2124 1
O O9 4 0.1623 0.2127 0.3564 1
O O10 4 0.2270 0.9996 0.7354 1
]
|
Ricci_MP
|
NaPH4O5
|
14.7583
|
mp-679984
|
1
|
34141232341899.688
|
data_[Cs16Ru8Cl40O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ru 2.2000 1.3000 0.6610
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [11.9970]
_cell_length_b [14.1896]
_cell_length_c [12.6945]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Cs4Ru2Cl10O]
_chemical_formula_sum '[Cs16 Ru8 Cl40 O4]'
_cell_volume [2161.0327]
_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 0.0220 0.1386 0.7846 1
Cs Cs1 8 0.2105 0.6359 0.3939 1
Ru Ru2 8 0.0853 0.5940 0.0530 1
Cl Cl3 8 0.0191 0.1018 0.2856 1
Cl Cl4 8 0.0311 0.2162 0.5177 1
Cl Cl5 8 0.1963 0.7166 0.1238 1
Cl Cl6 8 0.2005 0.6041 0.8989 1
Cl Cl7 8 0.2166 0.0112 0.6327 1
O O8 4 0.0000 0.0000 0.5000 1
]
|
Ricci_MP
|
Cs4Ru2Cl10O
|
13.5333
|
mp-616228
|
1
|
37595585536151.55
|
data_[Te32W8Cl48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
W 2.3600 1.3500 0.7667
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.2343]
_cell_length_b [21.4444]
_cell_length_c [12.2683]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.5268]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Te4WCl6]
_chemical_formula_sum '[Te32 W8 Cl48]'
_cell_volume [2854.3254]
_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
[
Te Te0 8 0.0347 0.4145 0.6431 1
Te Te1 8 0.0660 0.2920 0.9227 1
Te Te2 8 0.2114 0.8504 0.4979 1
Te Te3 8 0.2204 0.1153 0.2252 1
W W4 8 0.2194 0.1155 0.6097 1
Cl Cl5 8 0.0654 0.1576 0.4223 1
Cl Cl6 8 0.0656 0.0598 0.6281 1
Cl Cl7 8 0.1339 0.4280 0.2053 1
Cl Cl8 8 0.1355 0.3242 0.4108 1
Cl Cl9 8 0.1887 0.1991 0.7197 1
Cl Cl10 8 0.2484 0.4657 0.5000 1
]
|
Ricci_MP
|
Te4WCl6
|
13.5751
|
mp-767816
|
0
|
265046717226299.7
|
data_[Li2Mn4P4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [4.9484]
_cell_length_b [10.3029]
_cell_length_c [7.0025]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8147]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LiMn2(PO5)2]
_chemical_formula_sum '[Li2 Mn4 P4 O20]'
_cell_volume [339.8849]
_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 0.3779 0.9007 0.4156 1
Mn Mn1 2 0.1225 0.5719 0.5683 1
Mn Mn2 2 0.3814 0.4315 0.9355 1
P P3 2 0.0265 0.3471 0.2200 1
P P4 2 0.4740 0.6508 0.2772 1
O O5 2 0.0203 0.4546 0.7442 1
O O6 2 0.0799 0.7216 0.7141 1
O O7 2 0.1936 0.4274 0.4099 1
O O8 2 0.2266 0.9262 0.9104 1
O O9 2 0.2387 0.3166 0.1039 1
O O10 2 0.2646 0.6869 0.3969 1
O O11 2 0.2815 0.0675 0.5891 1
O O12 2 0.3122 0.5759 0.0854 1
O O13 2 0.4246 0.2839 0.7718 1
O O14 2 0.4810 0.5416 0.7503 1
]
|
Ricci_MP
|
LiMn2(PO5)2
|
14.4233
|
mp-11023
|
1
|
1353263046940369.8
|
data_[Sc2Au2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Au 2.5400 1.3500 1.0700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.2687]
_cell_length_b [3.2687]
_cell_length_c [12.3061]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [ScAuO2]
_chemical_formula_sum '[Sc2 Au2 O4]'
_cell_volume [113.8710]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 2 0.0000 0.0000 0.0000 1
Au Au1 2 0.3333 0.6667 0.2500 1
O O2 4 0.3333 0.6667 0.4185 1
]
|
Ricci_MP
|
ScAuO2
|
15.1314
|
mp-764984
|
0
|
1049919481524072.0
|
data_[Fe6O6F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [3.0247]
_cell_length_b [4.7208]
_cell_length_c [14.0189]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [FeOF]
_chemical_formula_sum '[Fe6 O6 F6]'
_cell_volume [200.1795]
_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
[
Fe Fe0 2 0.0000 0.2135 0.4955 1
Fe Fe1 2 0.0000 0.2180 0.1680 1
Fe Fe2 2 0.0000 0.3568 0.8338 1
O O3 2 0.0000 0.4858 0.2698 1
O O4 2 0.0000 0.6007 0.9312 1
O O5 2 0.0000 0.9504 0.0648 1
F F6 2 0.0000 0.0081 0.7353 1
F F7 2 0.0000 0.5712 0.6049 1
F F8 2 0.0000 0.8759 0.3962 1
]
|
Ricci_MP
|
FeOF
|
15.0212
|
mp-18581
|
0
|
692898331074569.9
|
data_[Hf8Co16P12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [12.0513]
_cell_length_b [12.0513]
_cell_length_c [3.6405]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Hf2Co4P3]
_chemical_formula_sum '[Hf8 Co16 P12]'
_cell_volume [457.8893]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 3 0.0000 0.1756 0.5000 1
Hf Hf1 3 0.0000 0.5558 0.0000 1
Hf Hf2 2 0.3333 0.6667 0.0000 1
Co Co3 6 0.1268 0.4821 0.5000 1
Co Co4 6 0.1793 0.8063 0.0000 1
Co Co5 3 0.0000 0.7212 0.5000 1
Co Co6 1 0.0000 0.0000 0.0000 1
P P7 6 0.1736 0.6903 0.5000 1
P P8 3 0.0000 0.3448 0.0000 1
P P9 3 0.0000 0.8244 0.0000 1
]
|
Ricci_MP
|
Hf2Co4P3
|
14.8407
|
mp-568258
|
0
|
1172852742996425.2
|
data_[Fe2Ge1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [4.1636]
_cell_length_b [4.1636]
_cell_length_c [2.6265]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [Fe2Ge]
_chemical_formula_sum '[Fe2 Ge1]'
_cell_volume [39.4319]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.3333 0.6667 0.5000 1
Ge Ge1 1 0.0000 0.0000 0.0000 1
]
|
Ricci_MP
|
Fe2Ge
|
15.0692
|
mp-6280
|
0
|
775769828025299.5
|
data_[Al8Si4O16F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.8888]
_cell_length_b [8.4975]
_cell_length_c [4.7080]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Al2Si(O2F)2]
_chemical_formula_sum '[Al8 Si4 O16 F8]'
_cell_volume [355.6066]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 8 0.1305 0.0832 0.9028 1
Si Si1 4 0.0601 0.7500 0.6037 1
O O2 8 0.0115 0.5929 0.7916 1
O O3 4 0.0327 0.2500 0.7013 1
O O4 4 0.2440 0.7500 0.5401 1
F F5 8 0.2476 0.5557 0.0987 1
]
|
Ricci_MP
|
Al2Si(O2F)2
|
14.8897
|
mp-566908
|
1
|
10398893974108.64
|
data_[Sr4U2Mn2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
U 1.3800 1.7500 0.9913
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8860]
_cell_length_b [5.9748]
_cell_length_c [10.2075]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.0736]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr2UMnO6]
_chemical_formula_sum '[Sr4 U2 Mn2 O12]'
_cell_volume [293.7856]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.2592 0.0404 0.2512 1
U U1 2 0.0000 0.0000 0.5000 1
Mn Mn2 2 0.5000 0.0000 0.0000 1
O O3 4 0.1596 0.0272 0.7435 1
O O4 4 0.2442 0.7145 0.5459 1
O O5 4 0.3284 0.1993 0.5415 1
]
|
Ricci_MP
|
Sr2UMnO6
|
13.017
|
mp-626114
|
0
|
485347709139573.3
|
data_[U3H2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.5702]
_cell_length_b [5.8986]
_cell_length_c [7.3870]
_cell_angle_alpha [73.6126]
_cell_angle_beta [72.1123]
_cell_angle_gamma [73.1926]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [U3(HO5)2]
_chemical_formula_sum '[U3 H2 O10]'
_cell_volume [216.0765]
_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
[
U U0 1 0.4468 0.5628 0.2555 1
U U1 1 0.5397 0.4445 0.7500 1
U U2 1 0.9960 0.0028 0.9975 1
H H3 1 0.8613 0.1967 0.4449 1
H H4 1 0.9898 0.6558 0.6108 1
O O5 1 0.0902 0.9257 0.2364 1
O O6 1 0.2143 0.3741 0.3460 1
O O7 1 0.2969 0.2313 0.8632 1
O O8 1 0.2996 0.6881 0.9571 1
O O9 1 0.3218 0.6490 0.5585 1
O O10 1 0.6880 0.3014 0.4667 1
O O11 1 0.6883 0.7665 0.1450 1
O O12 1 0.6896 0.3173 0.0364 1
O O13 1 0.8021 0.6480 0.6481 1
O O14 1 0.8966 0.0812 0.7611 1
]
|
Ricci_MP
|
U3(HO5)2
|
14.6861
|
mp-6290
|
1
|
593559133132356.9
|
data_[Na4In4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
In 1.7800 1.5500 0.9400
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 [7.5900]
_cell_length_b [8.3566]
_cell_length_c [9.9506]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.9759]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaInP2O7]
_chemical_formula_sum '[Na4 In4 P8 O28]'
_cell_volume [585.2762]
_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 0.2840 0.0261 0.7845 1
In In1 4 0.2541 0.0042 0.2512 1
P P2 4 0.0737 0.2467 0.9595 1
P P3 4 0.3273 0.7151 0.0504 1
O O4 4 0.0299 0.0908 0.8702 1
O O5 4 0.1284 0.6655 0.0676 1
O O6 4 0.1733 0.2206 0.1230 1
O O7 4 0.1813 0.1324 0.4069 1
O O8 4 0.3030 0.7078 0.8909 1
O O9 4 0.3744 0.6119 0.6066 1
O O10 4 0.4587 0.5899 0.1492 1
]
|
Ricci_MP
|
NaInP2O7
|
14.7735
|
mp-766614
|
0
|
13568315032348.646
|
data_[Li10Co10Cu4O24]
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]
_cell_length_a [5.1603]
_cell_length_b [8.6057]
_cell_length_c [9.5434]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.0162]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li5Co5(CuO6)2]
_chemical_formula_sum '[Li10 Co10 Cu4 O24]'
_cell_volume [418.5726]
_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 0.2390 0.0834 0.2428 1
Li Li1 4 0.2435 0.4183 0.2417 1
Li Li2 2 0.0000 0.9185 0.0000 1
Co Co3 4 0.2438 0.7562 0.2428 1
Co Co4 2 0.0000 0.0798 0.5000 1
Co Co5 2 0.0000 0.4131 0.5000 1
Co Co6 2 0.0000 0.5863 0.0000 1
Cu Cu7 2 0.0000 0.2544 0.0000 1
Cu Cu8 2 0.0000 0.7459 0.5000 1
O O9 4 0.0763 0.2453 0.3758 1
O O10 4 0.0836 0.7419 0.8657 1
O O11 4 0.1137 0.4197 0.8821 1
O O12 4 0.1469 0.9131 0.3897 1
O O13 4 0.1469 0.5771 0.3949 1
O O14 4 0.1523 0.0986 0.8845 1
]
|
Ricci_MP
|
Li5Co5(CuO6)2
|
13.1325
|
mp-677262
|
1
|
156759562406329.88
|
data_[K12In12I48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
In 1.7800 1.5500 0.9400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Iba2]
_cell_length_a [14.3718]
_cell_length_b [15.1187]
_cell_length_c [20.0814]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [45]
_chemical_formula_structural [KInI4]
_chemical_formula_sum '[K12 In12 I48]'
_cell_volume [4363.3495]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0007 0.3017 0.6716 1
K K1 4 0.0000 0.0000 0.4933 1
In In2 8 0.2495 0.2520 0.9999 1
In In3 4 0.0000 0.0000 0.2536 1
I I4 8 0.0617 0.7122 0.0015 1
I I5 8 0.1104 0.1124 0.3258 1
I I6 8 0.1158 0.1010 0.6732 1
I I7 8 0.1744 0.1717 0.8903 1
I I8 8 0.1857 0.1732 0.1173 1
I I9 8 0.2126 0.4299 0.0041 1
]
|
Ricci_MP
|
KInI4
|
14.1952
|
mp-770602
|
0
|
640645838824347.0
|
data_[Ti6V6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.1462]
_cell_length_b [5.1462]
_cell_length_c [14.3260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [TiVO3]
_chemical_formula_sum '[Ti6 V6 O18]'
_cell_volume [328.5768]
_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
[
Ti Ti0 6 0.0000 0.0000 0.1451 1
V V1 6 0.0000 0.0000 0.3473 1
O O2 18 0.0151 0.3704 0.4213 1
]
|
Ricci_MP
|
TiVO3
|
14.8066
|
mp-707924
|
0
|
121252976489416.36
|
data_[In8P8H32N8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_32_12]
_cell_length_a [9.5788]
_cell_length_b [9.5788]
_cell_length_c [11.2170]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [96]
_chemical_formula_structural [InPH4NO5]
_chemical_formula_sum '[In8 P8 H32 N8 O40]'
_cell_volume [1029.1919]
_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
[
In In0 4 0.0965 0.0965 0.0000 1
In In1 4 0.1537 0.8463 0.2500 1
P P2 8 0.1610 0.3144 0.7553 1
H H3 8 0.0184 0.6054 0.8675 1
H H4 8 0.0568 0.6304 0.7245 1
H H5 8 0.0595 0.7656 0.8177 1
H H6 8 0.0964 0.3029 0.2880 1
N N7 8 0.0094 0.6735 0.7982 1
O O8 8 0.0012 0.3268 0.7386 1
O O9 8 0.0091 0.9728 0.1425 1
O O10 8 0.0386 0.7201 0.5319 1
O O11 8 0.2001 0.2177 0.8623 1
O O12 8 0.2342 0.2489 0.6441 1
]
|
Ricci_MP
|
InPH4NO5
|
14.0837
|
mp-743873
|
1
|
274343966947465.5
|
data_[Sr2La2Mn2Sb2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
La 1.1000 1.9500 1.1720
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 [Pc]
_cell_length_a [5.7268]
_cell_length_b [5.8568]
_cell_length_c [9.9622]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.1331]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [SrLaMnSbO6]
_chemical_formula_sum '[Sr2 La2 Mn2 Sb2 O12]'
_cell_volume [273.2640]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.7596 0.2882 0.2507 1
La La1 2 0.2390 0.1988 0.7524 1
Mn Mn2 2 0.4992 0.2559 0.5005 1
Sb Sb3 2 0.9997 0.2528 0.0001 1
O O4 2 0.1562 0.0213 0.4517 1
O O5 2 0.2380 0.4433 0.9522 1
O O6 2 0.3176 0.2174 0.2400 1
O O7 2 0.6631 0.2760 0.7613 1
O O8 2 0.7640 0.0460 0.0404 1
O O9 2 0.8636 0.4624 0.5508 1
]
|
Ricci_MP
|
SrLaMnSbO6
|
14.4383
|
mp-764431
|
1
|
277123219171200.4
|
data_[Li4Mn8F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.4235]
_cell_length_b [5.2141]
_cell_length_c [5.4905]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.3702]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiMn2F5]
_chemical_formula_sum '[Li4 Mn8 F20]'
_cell_volume [355.0407]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2500 0.2500 0.5000 1
Mn Mn1 8 0.1011 0.2333 0.0515 1
F F2 8 0.0946 0.3891 0.4105 1
F F3 8 0.2135 0.0699 0.8191 1
F F4 4 0.0000 0.0534 0.7500 1
]
|
Ricci_MP
|
LiMn2F5
|
14.4427
|
mp-11772
|
0
|
798460926467358.1
|
data_[Ba3Ti3B2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ti 1.5400 1.4000 0.8517
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [8.8892]
_cell_length_b [8.8892]
_cell_length_c [3.8573]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Ba3Ti3(BO6)2]
_chemical_formula_sum '[Ba3 Ti3 B2 O12]'
_cell_volume [263.9583]
_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
[
Ba Ba0 3 0.0000 0.5957 0.5000 1
Ti Ti1 3 0.0000 0.2346 0.0000 1
B B2 2 0.3333 0.6667 0.0000 1
O O3 6 0.1851 0.5057 0.0000 1
O O4 3 0.0000 0.2636 0.5000 1
O O5 3 0.0000 0.8154 0.0000 1
]
|
Ricci_MP
|
Ba3Ti3(BO6)2
|
14.9023
|
mp-10311
|
1
|
569042942200914.1
|
data_[Zr4V4Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
V 1.6300 1.3500 0.7775
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.7532]
_cell_length_b [3.7532]
_cell_length_c [14.5832]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [ZrVGe]
_chemical_formula_sum '[Zr4 V4 Ge4]'
_cell_volume [205.4270]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.0000 0.0000 0.3237 1
V V1 4 0.0000 0.5000 0.0000 1
Ge Ge2 4 0.0000 0.0000 0.1267 1
]
|
Ricci_MP
|
ZrVGe
|
14.7551
|
mp-7604
|
0
|
1395658477043321.5
|
data_[Mg3N1F3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.2613]
_cell_length_b [4.2613]
_cell_length_c [4.2613]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Mg3NF3]
_chemical_formula_sum '[Mg3 N1 F3]'
_cell_volume [77.3796]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 3 0.0000 0.5000 0.5000 1
N N1 1 0.5000 0.5000 0.5000 1
F F2 3 0.0000 0.0000 0.5000 1
]
|
Ricci_MP
|
Mg3NF3
|
15.1448
|
mp-669455
|
0
|
302777304064999.94
|
data_[Ga8Hg22As8Br32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Hg 2.0000 1.5000 1.2450
As 2.1800 1.1500 0.6600
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.7790]
_cell_length_b [7.8536]
_cell_length_c [23.3237]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.6392]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ga4Hg11(AsBr4)4]
_chemical_formula_sum '[Ga8 Hg22 As8 Br32]'
_cell_volume [2495.3185]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 4 0.1387 0.5000 0.8904 1
Ga Ga1 4 0.2408 0.0000 0.6140 1
Hg Hg2 8 0.0160 0.2510 0.7208 1
Hg Hg3 4 0.0292 0.5000 0.5573 1
Hg Hg4 4 0.0316 0.0000 0.1164 1
Hg Hg5 4 0.2335 0.0000 0.2830 1
Hg Hg6 2 0.0000 0.0000 0.0000 1
As As7 4 0.0571 0.0000 0.2314 1
As As8 4 0.0864 0.5000 0.6699 1
Br Br9 8 0.1821 0.2521 0.4151 1
Br Br10 8 0.2086 0.2579 0.8508 1
Br Br11 4 0.0311 0.5000 0.1489 1
Br Br12 4 0.0714 0.0000 0.5793 1
Br Br13 4 0.1630 0.5000 0.9909 1
Br Br14 4 0.2375 0.5000 0.2833 1
]
|
Ricci_MP
|
Ga4Hg11(AsBr4)4
|
14.4811
|
mp-531687
|
1
|
396876300811684.8
|
data_[Nd18F51]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P3_2]
_cell_length_a [7.0828]
_cell_length_b [7.0828]
_cell_length_c [21.8111]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [145]
_chemical_formula_structural [Nd6F17]
_chemical_formula_sum '[Nd18 F51]'
_cell_volume [947.5769]
_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
[
Nd Nd0 3 0.0003 0.3408 0.7507 1
Nd Nd1 3 0.0005 0.3442 0.4172 1
Nd Nd2 3 0.0024 0.6577 0.5841 1
Nd Nd3 3 0.3434 0.3432 0.5833 1
Nd Nd4 3 0.3443 0.0009 0.4164 1
Nd Nd5 3 0.3450 0.3436 0.9169 1
F F6 3 0.0011 0.9959 0.7482 1
F F7 3 0.0034 0.0013 0.9167 1
F F8 3 0.0595 0.3701 0.1934 1
F F9 3 0.0602 0.6925 0.3595 1
F F10 3 0.0603 0.6895 0.0259 1
F F11 3 0.0622 0.3716 0.5275 1
F F12 3 0.0629 0.3746 0.8613 1
F F13 3 0.3306 0.6669 0.7702 1
F F14 3 0.3328 0.6670 0.2731 1
F F15 3 0.3623 0.0532 0.6401 1
F F16 3 0.3667 0.3096 0.8066 1
F F17 3 0.3678 0.3089 0.1400 1
F F18 3 0.3681 0.3121 0.4712 1
F F19 3 0.3711 0.0694 0.3076 1
F F20 3 0.3808 0.0616 0.9740 1
F F21 3 0.6649 0.3327 0.5613 1
F F22 3 0.6659 0.3329 0.0614 1
]
|
Ricci_MP
|
Nd6F17
|
14.5987
|
mp-14646
|
0
|
469725373161983.7
|
data_[Li8Mg8S12O48]
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
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [12.3486]
_cell_length_b [8.6380]
_cell_length_c [8.8097]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Li2Mg2(SO4)3]
_chemical_formula_sum '[Li8 Mg8 S12 O48]'
_cell_volume [939.7148]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1813 0.2144 0.2232 1
Mg Mg1 8 0.1090 0.2546 0.5417 1
S S2 8 0.1484 0.1061 0.8959 1
S S3 4 0.0000 0.4525 0.2500 1
O O4 8 0.0373 0.1511 0.9333 1
O O5 8 0.0625 0.4542 0.6421 1
O O6 8 0.0777 0.3489 0.3318 1
O O7 8 0.1585 0.0658 0.3930 1
O O8 8 0.1805 0.1676 0.7436 1
O O9 8 0.2236 0.1699 0.0133 1
]
|
Ricci_MP
|
Li2Mg2(SO4)3
|
14.6718
|
mp-766766
|
0
|
143075770800951.72
|
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 [Pc]
_cell_length_a [8.1607]
_cell_length_b [5.3099]
_cell_length_c [8.5130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.9019]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [LiFePO4]
_chemical_formula_sum '[Li4 Fe4 P4 O16]'
_cell_volume [356.4830]
_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 0.1299 0.3402 0.7875 1
Li Li1 2 0.6342 0.1752 0.1161 1
Fe Fe2 2 0.0340 0.1544 0.4252 1
Fe Fe3 2 0.5128 0.3247 0.7383 1
P P4 2 0.2615 0.1747 0.1665 1
P P5 2 0.7488 0.3244 0.4920 1
O O6 2 0.1284 0.1882 0.9981 1
O O7 2 0.1858 0.2982 0.2983 1
O O8 2 0.2975 0.1114 0.7055 1
O O9 2 0.4231 0.3187 0.1581 1
O O10 2 0.6206 0.1808 0.5658 1
O O11 2 0.6820 0.4013 0.9518 1
O O12 2 0.7724 0.1943 0.3350 1
O O13 2 0.9302 0.3156 0.6079 1
]
|
Ricci_MP
|
LiFePO4
|
14.1556
|
mp-778458
|
1
|
65655891205457.46
|
data_[Li18Cu12S18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [8.5924]
_cell_length_b [8.5924]
_cell_length_c [23.0496]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Li3Cu2(SO4)3]
_chemical_formula_sum '[Li18 Cu12 S18 O72]'
_cell_volume [1473.7436]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 18 0.0119 0.3740 0.7163 1
Cu Cu1 6 0.0000 0.0000 0.1480 1
Cu Cu2 6 0.0000 0.0000 0.3440 1
S S3 18 0.0000 0.2965 0.2503 1
O O4 18 0.0008 0.7911 0.8040 1
O O5 18 0.0607 0.8301 0.0879 1
O O6 18 0.0808 0.5722 0.3682 1
O O7 18 0.0908 0.5694 0.0644 1
]
|
Ricci_MP
|
Li3Cu2(SO4)3
|
13.8173
|
mp-765982
|
1
|
153864886057546.7
|
data_[Fe4P4O16]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [10.1586]
_cell_length_b [7.7057]
_cell_length_c [5.3556]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [FePO4]
_chemical_formula_sum '[Fe4 P4 O16]'
_cell_volume [419.2325]
_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 0.1002 0.1972 0.2478 1
P P1 4 0.1784 0.9740 0.7480 1
O O2 4 0.0857 0.8166 0.7051 1
O O3 4 0.1399 0.1282 0.5785 1
O O4 4 0.1691 0.0323 0.0248 1
O O5 4 0.1786 0.4171 0.1916 1
]
|
Ricci_MP
|
FePO4
|
14.1871
|
mp-569037
|
0
|
1230623220022779.8
|
data_[Y6H4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.7027]
_cell_length_b [3.7027]
_cell_length_c [17.4347]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Y3H2]
_chemical_formula_sum '[Y6 H4]'
_cell_volume [207.0108]
_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 4 0.3333 0.6667 0.9118 1
Y Y1 2 0.3333 0.6667 0.2500 1
H H2 4 0.3333 0.6667 0.1202 1
]
|
Ricci_MP
|
Y3H2
|
15.0901
|
mp-16641
|
0
|
390871065316927.75
|
data_[Yb4Sn8Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Sn 1.9600 1.4500 0.8300
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.4416]
_cell_length_b [11.1080]
_cell_length_c [7.5575]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [YbSn2Pd]
_chemical_formula_sum '[Yb4 Sn8 Pd4]'
_cell_volume [372.8653]
_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
[
Yb Yb0 4 0.0000 0.4289 0.2500 1
Sn Sn1 8 0.0000 0.1400 0.0436 1
Pd Pd2 4 0.0000 0.2975 0.7500 1
]
|
Ricci_MP
|
YbSn2Pd
|
14.592
|
mp-21883
|
0
|
25248986656297.93
|
data_[V4Ga4Fe8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Ga 1.8100 1.3000 0.7600
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.7169]
_cell_length_b [5.7169]
_cell_length_c [5.7169]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [VGaFe2]
_chemical_formula_sum '[V4 Ga4 Fe8]'
_cell_volume [186.8426]
_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 0.0000 0.0000 0.5000 1
Ga Ga1 4 0.0000 0.0000 0.0000 1
Fe Fe2 8 0.2500 0.2500 0.2500 1
]
|
Ricci_MP
|
VGaFe2
|
13.4022
|
mp-765266
|
1
|
353169162365448.06
|
data_[Li4Mn8F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2621]
_cell_length_b [7.5976]
_cell_length_c [9.7965]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5537]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiMn2F7]
_chemical_formula_sum '[Li4 Mn8 F28]'
_cell_volume [540.3168]
_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 0.3872 0.6260 0.1183 1
Mn Mn1 4 0.0840 0.1196 0.3883 1
Mn Mn2 4 0.3508 0.1286 0.0712 1
F F3 4 0.0156 0.6476 0.9359 1
F F4 4 0.1445 0.6548 0.1867 1
F F5 4 0.1734 0.0687 0.2067 1
F F6 4 0.1835 0.1106 0.9240 1
F F7 4 0.3234 0.0800 0.4795 1
F F8 4 0.4387 0.6435 0.5443 1
F F9 4 0.4979 0.2051 0.2129 1
]
|
Ricci_MP
|
LiMn2F7
|
14.548
|
mp-867577
|
1
|
559718783563161.7
|
data_[Na2Al22O34]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.6534]
_cell_length_b [5.6534]
_cell_length_c [22.7526]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [NaAl11O17]
_chemical_formula_sum '[Na2 Al22 O34]'
_cell_volume [629.7612]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.0000 0.2500 1
Al Al1 12 0.1682 0.3365 0.6064 1
Al Al2 4 0.3333 0.6667 0.0262 1
Al Al3 4 0.3333 0.6667 0.1748 1
Al Al4 2 0.0000 0.0000 0.0000 1
O O5 12 0.0025 0.5012 0.6441 1
O O6 12 0.1558 0.3115 0.0501 1
O O7 4 0.0000 0.0000 0.1436 1
O O8 4 0.3333 0.6667 0.9459 1
O O9 2 0.3333 0.6667 0.2500 1
]
|
Ricci_MP
|
NaAl11O17
|
14.748
|
mp-12645
|
0
|
2697620171837809.0
|
data_[Li4Ho4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ho 1.2300 1.7500 1.0410
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.2071]
_cell_length_b [6.1579]
_cell_length_c [6.2839]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.5425]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiHoO2]
_chemical_formula_sum '[Li4 Ho4 O8]'
_cell_volume [208.9602]
_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 0.2909 0.6546 0.0634 1
Ho Ho1 4 0.2333 0.1303 0.9785 1
O O2 4 0.0091 0.6706 0.3440 1
O O3 4 0.4527 0.1092 0.7647 1
]
|
Ricci_MP
|
LiHoO2
|
15.431
|
mp-559585
|
1
|
615406389120688.6
|
data_[Fe2As8F36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
As 2.1800 1.1500 0.6600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4977]
_cell_length_b [13.1739]
_cell_length_c [10.4317]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.9188]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [FeAs4F18]
_chemical_formula_sum '[Fe2 As8 F36]'
_cell_volume [742.2076]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.0000 0.0000 0.0000 1
As As1 4 0.0841 0.7182 0.0162 1
As As2 2 0.5000 0.0000 0.0000 1
As As3 2 0.5000 0.0000 0.5000 1
F F4 4 0.0124 0.2436 0.1845 1
F F5 4 0.0155 0.6550 0.5525 1
F F6 4 0.2135 0.5301 0.4430 1
F F7 4 0.2327 0.5512 0.9402 1
F F8 4 0.3215 0.0309 0.2678 1
F F9 4 0.3240 0.0459 0.7833 1
F F10 4 0.3961 0.7484 0.1500 1
F F11 4 0.4303 0.1187 0.5299 1
F F12 4 0.4949 0.6212 0.4288 1
]
|
Ricci_MP
|
FeAs4F18
|
14.7892
|
mp-753809
|
1
|
1089708208765100.0
|
data_[Ba2Ca2I8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [8.0372]
_cell_length_b [8.3405]
_cell_length_c [8.3270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.8842]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [BaCaI4]
_chemical_formula_sum '[Ba2 Ca2 I8]'
_cell_volume [548.1539]
_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 0.5000 0.2718 0.2500 1
Ca Ca1 2 0.0000 0.1704 0.7500 1
I I2 4 0.2432 0.4395 0.9073 1
I I3 4 0.2474 0.0570 0.5111 1
]
|
Ricci_MP
|
BaCaI4
|
15.0373
|
mp-6018
|
1
|
190362410460023.6
|
data_[Ba6Nd2Ru4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Nd 1.1400 1.8500 1.2765
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [6.0098]
_cell_length_b [6.0098]
_cell_length_c [14.9203]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ba3NdRu2O9]
_chemical_formula_sum '[Ba6 Nd2 Ru4 O18]'
_cell_volume [466.6965]
_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 0.3333 0.6667 0.6029 1
Ba Ba1 2 0.0000 0.0000 0.2500 1
Nd Nd2 2 0.0000 0.0000 0.0000 1
Ru Ru3 4 0.3333 0.6667 0.3336 1
O O4 12 0.1781 0.3563 0.0927 1
O O5 6 0.0181 0.5090 0.2500 1
]
|
Ricci_MP
|
Ba3NdRu2O9
|
14.2796
|
mp-764060
|
0
|
605812367616888.8
|
data_[Na8V4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.3040]
_cell_length_b [9.4226]
_cell_length_c [5.6901]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7603]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na2VO3]
_chemical_formula_sum '[Na8 V4 O12]'
_cell_volume [270.8240]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.1593 0.5000 1
Na Na1 2 0.0000 0.0000 0.0000 1
Na Na2 2 0.0000 0.5000 0.5000 1
V V3 4 0.0000 0.3387 0.0000 1
O O4 8 0.2262 0.3149 0.7993 1
O O5 4 0.1963 0.5000 0.2036 1
]
|
Ricci_MP
|
Na2VO3
|
14.7823
|
mp-12103
|
0
|
687494568054082.2
|
data_[N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.9290]
_cell_length_b [3.9290]
_cell_length_c [6.3931]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [N2]
_chemical_formula_sum '[N2]'
_cell_volume [85.4690]
_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
[
N N0 2 0.3333 0.6667 0.2500 1
]
|
Ricci_MP
|
N2
|
14.8373
|
mp-12467
|
0
|
6740168320830.501
|
data_[Ca10Sb6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [9.0870]
_cell_length_b [9.0870]
_cell_length_c [6.9902]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [Ca5Sb3]
_chemical_formula_sum '[Ca10 Sb6]'
_cell_volume [499.8814]
_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 6 0.0000 0.2520 0.2500 1
Ca Ca1 4 0.3333 0.6667 0.0000 1
Sb Sb2 6 0.0000 0.3891 0.7500 1
]
|
Ricci_MP
|
Ca5Sb3
|
12.8287
|
mp-567457
|
0
|
923001113507769.6
|
data_[Ba12W4Cl8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
W 2.3600 1.3500 0.7667
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.9184]
_cell_length_b [14.0296]
_cell_length_c [11.7143]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ba3WCl2O5]
_chemical_formula_sum '[Ba12 W4 Cl8 O20]'
_cell_volume [972.6655]
_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 0.0000 0.3461 0.5444 1
Ba Ba1 4 0.0000 0.0913 0.7500 1
W W2 4 0.0000 0.2462 0.2500 1
Cl Cl3 4 0.0000 0.0000 0.0000 1
Cl Cl4 4 0.0000 0.4956 0.2500 1
O O5 16 0.2240 0.2806 0.1364 1
O O6 4 0.0000 0.1190 0.2500 1
]
|
Ricci_MP
|
Ba3WCl2O5
|
14.9652
|
mp-22264
|
1
|
454179178181403.8
|
data_[Cs1Sr2Nb3O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sr 0.9500 2.0000 1.3200
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.9992]
_cell_length_b [3.9992]
_cell_length_c [15.6712]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CsSr2Nb3O10]
_chemical_formula_sum '[Cs1 Sr2 Nb3 O10]'
_cell_volume [250.6325]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 1 0.5000 0.5000 0.5000 1
Sr Sr1 2 0.5000 0.5000 0.1450 1
Nb Nb2 2 0.0000 0.0000 0.2819 1
Nb Nb3 1 0.0000 0.0000 0.0000 1
O O4 4 0.0000 0.5000 0.2560 1
O O5 2 0.0000 0.0000 0.1267 1
O O6 2 0.0000 0.0000 0.3964 1
O O7 2 0.0000 0.5000 0.0000 1
]
|
Ricci_MP
|
CsSr2Nb3O10
|
14.6572
|
mp-626708
|
1
|
752958479244238.6
|
data_[Co1H2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.0753]
_cell_length_b [3.2590]
_cell_length_c [5.0361]
_cell_angle_alpha [80.6312]
_cell_angle_beta [82.8555]
_cell_angle_gamma [62.9620]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Co(HO)2]
_chemical_formula_sum '[Co1 H2 O2]'
_cell_volume [44.2845]
_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
[
Co Co0 1 0.0329 0.9695 0.9662 1
H H1 1 0.4320 0.4422 0.5727 1
H H2 1 0.4854 0.9515 0.3548 1
O O3 1 0.3964 0.3627 0.7683 1
O O4 1 0.5893 0.7385 0.2192 1
]
|
Ricci_MP
|
Co(HO)2
|
14.8768
|
mp-1416
|
1
|
571162040237699.0
|
data_[Nb2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.1712]
_cell_length_b [4.1712]
_cell_length_c [8.6653]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [NbF4]
_chemical_formula_sum '[Nb2 F8]'
_cell_volume [150.7663]
_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
[
Nb Nb0 2 0.0000 0.0000 0.0000 1
F F1 4 0.0000 0.0000 0.2200 1
F F2 4 0.0000 0.5000 0.0000 1
]
|
Ricci_MP
|
NbF4
|
14.7568
|
mp-672251
|
0
|
459381777661209.3
|
data_[Cs4Ga4Br16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ga 1.8100 1.3000 0.7600
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.5702]
_cell_length_b [7.6994]
_cell_length_c [10.2779]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsGaBr4]
_chemical_formula_sum '[Cs4 Ga4 Br16]'
_cell_volume [994.7182]
_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 0.1807 0.2500 0.1731 1
Ga Ga1 4 0.0691 0.2500 0.6905 1
Br Br2 8 0.0812 0.0030 0.8278 1
Br Br3 4 0.0929 0.7500 0.4227 1
Br Br4 4 0.2181 0.2500 0.5509 1
]
|
Ricci_MP
|
CsGaBr4
|
14.6622
|
mp-743860
|
1
|
452226194632435.75
|
data_[V8Zn16H8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.7921]
_cell_length_b [6.1419]
_cell_length_c [9.0336]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [VZn2HO5]
_chemical_formula_sum '[V8 Zn16 H8 O40]'
_cell_volume [820.7090]
_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
[
V V0 4 0.0746 0.7500 0.3105 1
V V1 4 0.1608 0.2500 0.9803 1
Zn Zn2 8 0.1395 0.0052 0.6249 1
Zn Zn3 4 0.0751 0.7500 0.9125 1
Zn Zn4 4 0.2060 0.2500 0.3398 1
H H5 4 0.0019 0.2500 0.3442 1
H H6 4 0.2142 0.7500 0.0996 1
O O7 8 0.1212 0.5126 0.3890 1
O O8 8 0.1671 0.0142 0.8682 1
O O9 4 0.0415 0.2500 0.6570 1
O O10 4 0.0596 0.2500 0.0660 1
O O11 4 0.0615 0.7500 0.6864 1
O O12 4 0.1008 0.7500 0.1251 1
O O13 4 0.2216 0.2500 0.5665 1
O O14 4 0.2467 0.2500 0.1262 1
]
|
Ricci_MP
|
VZn2HO5
|
14.6554
|
mp-972993
|
0
|
66075926459302.03
|
data_[Li4Sm4Au8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sm 1.1700 1.8500 1.2290
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.9920]
_cell_length_b [6.9920]
_cell_length_c [6.9920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [LiSmAu2]
_chemical_formula_sum '[Li4 Sm4 Au8]'
_cell_volume [341.8327]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.5000 1
Sm Sm1 4 0.0000 0.0000 0.0000 1
Au Au2 8 0.2500 0.2500 0.2500 1
]
|
Ricci_MP
|
LiSmAu2
|
13.82
|
mp-755757
|
0
|
40113522562005.31
|
data_[Li4Sn2B4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sn 1.9600 1.4500 0.8300
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1330]
_cell_length_b [6.7242]
_cell_length_c [8.2176]
_cell_angle_alpha [71.5573]
_cell_angle_beta [89.8327]
_cell_angle_gamma [89.4096]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2Sn(BO3)2]
_chemical_formula_sum '[Li4 Sn2 B4 O12]'
_cell_volume [269.0523]
_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 0.1821 0.0747 0.1019 1
Li Li1 2 0.3691 0.2149 0.4031 1
Sn Sn2 2 0.1210 0.4237 0.7486 1
B B3 2 0.1439 0.8136 0.4496 1
B B4 2 0.3285 0.6563 0.1135 1
O O5 2 0.1022 0.2674 0.5793 1
O O6 2 0.1244 0.7972 0.0528 1
O O7 2 0.2445 0.4625 0.2216 1
O O8 2 0.2553 0.9822 0.3420 1
O O9 2 0.2720 0.6980 0.6042 1
O O10 2 0.4112 0.2951 0.9181 1
]
|
Ricci_MP
|
Li2Sn(BO3)2
|
13.6033
|
mp-12813
|
0
|
248180389546772.8
|
data_[Yb4In8Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
In 1.7800 1.5500 0.9400
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.1686]
_cell_length_b [10.2092]
_cell_length_c [8.3557]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [YbIn2Rh]
_chemical_formula_sum '[Yb4 In8 Rh4]'
_cell_volume [355.6038]
_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
[
Yb Yb0 4 0.0000 0.0661 0.2500 1
In In1 8 0.0000 0.3542 0.0496 1
Rh Rh2 4 0.0000 0.2195 0.7500 1
]
|
Ricci_MP
|
YbIn2Rh
|
14.3948
|
mp-972810
|
0
|
2662748473061.222
|
data_[Si4Tc8W4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Tc 1.9000 1.3500 0.7417
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.1199]
_cell_length_b [6.1199]
_cell_length_c [6.1199]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [SiTc2W]
_chemical_formula_sum '[Si4 Tc8 W4]'
_cell_volume [229.2140]
_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
[
Tc Tc0 8 0.2500 0.2500 0.2500 1
Si Si1 4 0.0000 0.0000 0.5000 1
W W2 4 0.0000 0.0000 0.0000 1
]
|
Ricci_MP
|
SiTc2W
|
12.4253
|
mp-757616
|
0
|
19747862914377.777
|
data_[Li2Sn2P8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.4098]
_cell_length_b [14.2106]
_cell_length_c [7.3993]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.2302]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LiSn(PO3)4]
_chemical_formula_sum '[Li2 Sn2 P8 O24]'
_cell_volume [566.4638]
_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 0.3559 0.0069 0.9011 1
Sn Sn1 2 0.4833 0.2372 0.4919 1
P P2 2 0.0009 0.8826 0.4490 1
P P3 2 0.0372 0.5963 0.5560 1
P P4 2 0.1267 0.1717 0.0954 1
P P5 2 0.2183 0.8165 0.1090 1
O O6 2 0.0134 0.8562 0.2400 1
O O7 2 0.0368 0.7632 0.9594 1
O O8 2 0.0525 0.6197 0.7687 1
O O9 2 0.0776 0.9922 0.4585 1
O O10 2 0.1496 0.1582 0.5514 1
O O11 2 0.1532 0.1071 0.9403 1
O O12 2 0.1978 0.8333 0.5721 1
O O13 2 0.2657 0.3727 0.5081 1
O O14 2 0.2987 0.5966 0.5002 1
O O15 2 0.3338 0.8969 0.0203 1
O O16 2 0.3617 0.2058 0.2018 1
O O17 2 0.3865 0.7463 0.2133 1
]
|
Ricci_MP
|
LiSn(PO3)4
|
13.2955
|
mp-23959
|
0
|
312538184090148.3
|
data_[K8P8H16O32]
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
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [10.6545]
_cell_length_b [10.7391]
_cell_length_c [7.1131]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [KP(HO2)2]
_chemical_formula_sum '[K8 P8 H16 O32]'
_cell_volume [813.8790]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0000 0.0000 0.4954 1
P P1 8 0.0000 0.0000 0.0150 1
H H2 16 0.0385 0.3165 0.3811 1
O O3 16 0.0320 0.1142 0.8801 1
O O4 16 0.1171 0.4686 0.6301 1
]
|
Ricci_MP
|
KP(HO2)2
|
14.4949
|
mp-22573
|
1
|
34618414846076.03
|
data_[Tb8Co2B26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Co 1.8800 1.3500 0.7683
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [P4/mnc]
_cell_length_a [7.3384]
_cell_length_b [7.3384]
_cell_length_c [6.9449]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [128]
_chemical_formula_structural [Tb4CoB13]
_chemical_formula_sum '[Tb8 Co2 B26]'
_cell_volume [374.0002]
_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
[
Tb Tb0 8 0.1813 0.3156 0.5000 1
Co Co1 2 0.0000 0.0000 0.0000 1
B B2 16 0.0394 0.8307 0.2540 1
B B3 8 0.0913 0.5913 0.2500 1
B B4 2 0.0000 0.0000 0.5000 1
]
|
Ricci_MP
|
Tb4CoB13
|
13.5393
|
mp-18898
|
0
|
1196741948112851.0
|
data_[Sr3Ni12O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.7252]
_cell_length_b [5.7252]
_cell_length_c [17.9490]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Sr(NiO2)4]
_chemical_formula_sum '[Sr3 Ni12 O24]'
_cell_volume [509.5088]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 3 -0.0000 -0.0000 0.5000 1
Ni Ni1 9 0.0000 0.5000 0.0000 1
Ni Ni2 3 -0.0000 -0.0000 0.0000 1
O O3 18 0.0213 0.5106 0.2775 1
O O4 6 0.0000 0.0000 0.2798 1
]
|
Ricci_MP
|
Sr(NiO2)4
|
15.078
|
mp-773067
|
0
|
1206485867895853.2
|
data_[Er12Ta4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.4286]
_cell_length_b [10.5258]
_cell_length_c [7.5078]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Er3TaO7]
_chemical_formula_sum '[Er12 Ta4 O28]'
_cell_volume [587.0457]
_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
[
Er Er0 8 0.2481 0.5197 0.4678 1
Er Er1 4 0.0125 0.7500 0.7953 1
Ta Ta2 4 0.0006 0.7500 0.2524 1
O O3 8 0.0362 0.6240 0.0457 1
O O4 8 0.0401 0.1117 0.5822 1
O O5 8 0.2450 0.1160 0.2312 1
O O6 4 0.2485 0.7500 0.3361 1
]
|
Ricci_MP
|
Er3TaO7
|
15.0815
|
mp-755541
|
0
|
232117488505888.6
|
data_[Cs12Y4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Y 1.2200 1.8000 1.0400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.0296]
_cell_length_b [12.9849]
_cell_length_c [7.6857]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.0004]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs3YO3]
_chemical_formula_sum '[Cs12 Y4 O12]'
_cell_volume [786.6164]
_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 0.2113 0.5000 1
Cs Cs1 4 0.0000 0.2621 0.0000 1
Cs Cs2 4 0.1427 0.5000 0.3508 1
Y Y3 4 0.1740 0.0000 0.1501 1
O O4 8 0.1972 0.3653 0.7357 1
O O5 4 0.1010 0.0000 0.8570 1
]
|
Ricci_MP
|
Cs3YO3
|
14.3657
|
mp-27898
|
1
|
150474949458227.8
|
data_[Zr12Al4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Al 1.6100 1.2500 0.6750
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.3863]
_cell_length_b [11.5708]
_cell_length_c [9.0316]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Zr3AlN]
_chemical_formula_sum '[Zr12 Al4 N4]'
_cell_volume [353.8813]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 8 0.0000 0.3731 0.0424 1
Zr Zr1 4 0.0000 0.0451 0.2500 1
Al Al2 4 0.0000 0.2523 0.7500 1
N N3 4 0.0000 0.0000 0.0000 1
]
|
Ricci_MP
|
Zr3AlN
|
14.1775
|
mp-7709
|
0
|
1388053645380149.2
|
data_[Zn4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [4.7618]
_cell_length_b [5.7827]
_cell_length_c [5.2487]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [ZnF2]
_chemical_formula_sum '[Zn4 F8]'
_cell_volume [144.5293]
_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 0.1611 0.2500 1
F F1 8 0.2297 0.1137 0.9194 1
]
|
Ricci_MP
|
ZnF2
|
15.1424
|
mp-770124
|
0
|
286564467911972.06
|
data_[Gd2Ta14O38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-6c2]
_cell_length_a [6.2697]
_cell_length_b [6.2697]
_cell_length_c [20.1342]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [188]
_chemical_formula_structural [GdTa7O19]
_chemical_formula_sum '[Gd2 Ta14 O38]'
_cell_volume [685.4183]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 2 0.6667 0.3333 0.5000 1
Ta Ta1 12 0.3331 0.0267 0.1556 1
Ta Ta2 2 0.0000 0.0000 0.0000 1
O O3 12 0.0870 0.4203 0.6533 1
O O4 12 0.2858 0.0479 0.0561 1
O O5 6 0.3755 0.0825 0.2500 1
O O6 4 0.0000 0.0000 0.1667 1
O O7 4 0.6667 0.3333 0.1313 1
]
|
Ricci_MP
|
GdTa7O19
|
14.4572
|
mp-770289
|
1
|
545271830320175.3
|
data_[Ho8Zr8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.8600]
_cell_length_b [5.5154]
_cell_length_c [13.7888]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.4487]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Ho2Zr2O7]
_chemical_formula_sum '[Ho8 Zr8 O28]'
_cell_volume [591.2712]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 2 0.1374 0.8302 0.5590 1
Ho Ho1 2 0.2365 0.2786 0.9269 1
Ho Ho2 2 0.2868 0.7422 0.1341 1
Ho Ho3 2 0.3620 0.2582 0.3991 1
Zr Zr4 2 0.0274 0.2629 0.1181 1
Zr Zr5 2 0.0745 0.7662 0.3196 1
Zr Zr6 2 0.4105 0.2775 0.6732 1
Zr Zr7 2 0.4682 0.7643 0.8759 1
O O8 2 0.0032 0.4175 0.8265 1
O O9 2 0.0767 0.5513 0.0219 1
O O10 2 0.0781 0.0547 0.4176 1
O O11 2 0.1400 0.4666 0.2300 1
O O12 2 0.1523 0.5447 0.4353 1
O O13 2 0.1700 0.1332 0.6755 1
O O14 2 0.2218 0.8856 0.8837 1
O O15 2 0.2711 0.1315 0.0828 1
O O16 2 0.3238 0.9063 0.2984 1
O O17 2 0.3654 0.6121 0.6205 1
O O18 2 0.4155 0.4129 0.8273 1
O O19 2 0.4202 0.0752 0.5466 1
O O20 2 0.4374 0.5469 0.0231 1
O O21 2 0.4734 0.4740 0.2335 1
]
|
Ricci_MP
|
Ho2Zr2O7
|
14.7366
|
mp-767908
|
1
|
132932806907886.84
|
data_[Li2Co4Cu2O12]
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 [Cm]
_cell_length_a [12.9813]
_cell_length_b [2.8176]
_cell_length_c [5.7973]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5228]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [LiCo2CuO6]
_chemical_formula_sum '[Li2 Co4 Cu2 O12]'
_cell_volume [205.2698]
_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 0.3316 0.0000 0.1621 1
Co Co1 2 0.3387 0.0000 0.6586 1
Co Co2 2 0.4979 0.5000 0.9931 1
Cu Cu3 2 0.1626 0.5000 0.3495 1
O O4 2 0.1494 0.0000 0.1245 1
O O5 2 0.1892 0.0000 0.5727 1
O O6 2 0.3308 0.5000 0.4354 1
O O7 2 0.3481 0.5000 0.8887 1
O O8 2 0.4895 0.0000 0.7744 1
O O9 2 0.4956 0.0000 0.2076 1
]
|
Ricci_MP
|
LiCo2CuO6
|
14.1236
|
mp-723049
|
1
|
797580989077183.5
|
data_[Be4H16N4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.3714]
_cell_length_b [6.0178]
_cell_length_c [13.9582]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [BeH4NF3]
_chemical_formula_sum '[Be4 H16 N4 F12]'
_cell_volume [367.1859]
_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
[
Be Be0 4 0.0915 0.9714 0.3816 1
H H1 4 0.0051 0.0566 0.7164 1
H H2 4 0.0075 0.1974 0.6121 1
H H3 4 0.1797 0.4478 0.8770 1
H H4 4 0.2105 0.9516 0.6246 1
N N5 4 0.0125 0.0378 0.6433 1
F F6 4 0.0133 0.7312 0.3916 1
F F7 4 0.0677 0.6197 0.1853 1
F F8 4 0.1327 0.9486 0.9331 1
]
|
Ricci_MP
|
BeH4NF3
|
14.9018
|
mp-5632
|
1
|
556090547256093.8
|
data_[Dy4As4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [7.1536]
_cell_length_b [7.1536]
_cell_length_c [6.3610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [DyAsO4]
_chemical_formula_sum '[Dy4 As4 O16]'
_cell_volume [325.5200]
_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
As As1 4 0.0000 0.0000 0.0000 1
O O2 16 0.0000 0.1814 0.8226 1
]
|
Ricci_MP
|
DyAsO4
|
14.7451
|
mp-2033
|
1
|
187612646953903.72
|
data_[Ni6N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_322]
_cell_length_a [4.6011]
_cell_length_b [4.6011]
_cell_length_c [4.2939]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [182]
_chemical_formula_structural [Ni3N]
_chemical_formula_sum '[Ni6 N2]'
_cell_volume [78.7228]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 6 0.0000 0.3294 0.0000 1
N N1 2 0.3333 0.6667 0.2500 1
]
|
Ricci_MP
|
Ni3N
|
14.2733
|
mp-779706
|
0
|
577235590154884.6
|
data_[Ag4Ge4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12]
_cell_length_a [8.8501]
_cell_length_b [10.4079]
_cell_length_c [3.1729]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [AgGeO3]
_chemical_formula_sum '[Ag4 Ge4 O12]'
_cell_volume [292.2563]
_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 2 0.0000 0.0000 0.4980 1
Ag Ag1 2 0.0000 0.5000 0.5033 1
Ge Ge2 4 0.2459 0.2125 0.0057 1
O O3 4 0.0776 0.1198 0.0001 1
O O4 4 0.0922 0.6112 0.0013 1
O O5 4 0.2489 0.3006 0.4876 1
]
|
Ricci_MP
|
AgGeO3
|
14.7614
|
mp-7
|
1
|
1523098452443539.2
|
data_[S18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [11.0797]
_cell_length_b [11.0797]
_cell_length_c [5.3389]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [S]
_chemical_formula_sum '[S18]'
_cell_volume [567.5974]
_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
[
S S0 18 0.0409 0.1858 0.0834 1
]
|
Ricci_MP
|
S
|
15.1827
|
mp-6267
|
1
|
33008405090600.406
|
data_[La3Si3B3O15]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Si 1.9000 1.1000 0.5400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [6.8831]
_cell_length_b [6.8831]
_cell_length_c [6.8499]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [LaSiBO5]
_chemical_formula_sum '[La3 Si3 B3 O15]'
_cell_volume [281.0481]
_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 0.6011 0.6667 1
Si Si1 3 0.0000 0.5826 0.1667 1
B B2 3 0.0000 0.1082 0.6667 1
O O3 6 0.1377 0.5317 0.0024 1
O O4 6 0.1526 0.8087 0.3055 1
O O5 3 0.0000 0.0388 0.1667 1
]
|
Ricci_MP
|
LaSiBO5
|
13.5186
|
mp-15939
|
0
|
442701101346049.2
|
data_[Sr3Al6B6O21]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Al 1.6100 1.2500 0.6750
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [4.9430]
_cell_length_b [4.9430]
_cell_length_c [24.3771]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [SrAl2B2O7]
_chemical_formula_sum '[Sr3 Al6 B6 O21]'
_cell_volume [515.8069]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 3 0.0000 0.0000 0.0000 1
Al Al1 6 0.0000 0.0000 0.4307 1
B B2 6 0.0000 0.0000 0.2647 1
O O3 18 0.0298 0.4207 0.9338 1
O O4 3 0.0000 0.0000 0.5000 1
]
|
Ricci_MP
|
SrAl2B2O7
|
14.6461
|
mp-555457
|
1
|
479807686529123.2
|
data_[Te8S4O16F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [9.0603]
_cell_length_b [9.0830]
_cell_length_c [10.1477]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Te2S(O2F3)2]
_chemical_formula_sum '[Te8 S4 O16 F24]'
_cell_volume [835.1067]
_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
[
Te Te0 4 0.0434 0.1418 0.0451 1
Te Te1 4 0.0541 0.6654 0.9163 1
S S2 4 0.1685 0.4514 0.2075 1
O O3 4 0.0504 0.3404 0.1739 1
O O4 4 0.1375 0.5115 0.3419 1
O O5 4 0.1709 0.5702 0.1081 1
O O6 4 0.1840 0.6214 0.7130 1
F F7 4 0.0006 0.9665 0.6075 1
F F8 4 0.0744 0.9539 0.9517 1
F F9 4 0.0818 0.2198 0.7174 1
F F10 4 0.1080 0.1879 0.4651 1
F F11 4 0.1592 0.0610 0.1804 1
F F12 4 0.2243 0.2079 0.9675 1
]
|
Ricci_MP
|
Te2S(O2F3)2
|
14.6811
|
mp-2488
|
0
|
2312258360661986.0
|
data_[Si4Os4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [4.7941]
_cell_length_b [4.7941]
_cell_length_c [4.7941]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [SiOs]
_chemical_formula_sum '[Si4 Os4]'
_cell_volume [110.1848]
_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
[
Si Si0 4 0.1646 0.3355 0.6645 1
Os Os1 4 0.1228 0.1228 0.1228 1
]
|
Ricci_MP
|
SiOs
|
15.364
|
mp-11080
|
1
|
89094556071603.45
|
data_[Yb4Mg4Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Mg 1.3100 1.5000 0.8600
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.2954]
_cell_length_b [4.4311]
_cell_length_c [8.7054]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [YbMgAu]
_chemical_formula_sum '[Yb4 Mg4 Au4]'
_cell_volume [281.4146]
_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
[
Yb Yb0 4 0.0375 0.2500 0.6751 1
Mg Mg1 4 0.1377 0.2500 0.0597 1
Au Au2 4 0.2407 0.7500 0.8712 1
]
|
Ricci_MP
|
YbMgAu
|
13.9499
|
mp-23018
|
1
|
1187814467004642.8
|
data_[Bi4Sb4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.1346]
_cell_length_b [4.9876]
_cell_length_c [5.6070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.4900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BiSbO4]
_chemical_formula_sum '[Bi4 Sb4 O16]'
_cell_volume [328.5551]
_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 0.0000 0.2606 0.2500 1
Sb Sb1 4 0.2500 0.2500 0.0000 1
O O2 8 0.0964 0.4091 0.9634 1
O O3 8 0.1849 0.0330 0.6884 1
]
|
Ricci_MP
|
BiSbO4
|
15.0747
|
mp-9988
|
1
|
311915857123510.8
|
data_[Nb4C2S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.3436]
_cell_length_b [3.3436]
_cell_length_c [11.5809]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Nb2CS]
_chemical_formula_sum '[Nb4 C2 S2]'
_cell_volume [112.1250]
_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
[
Nb Nb0 4 0.3333 0.6667 0.4053 1
C C1 2 0.0000 0.0000 0.0000 1
S S2 2 0.3333 0.6667 0.7500 1
]
|
Ricci_MP
|
Nb2CS
|
14.494
|
mp-565252
|
0
|
587682581104649.1
|
data_[Na12Fe8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.3118]
_cell_length_b [8.8671]
_cell_length_c [8.9090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.5935]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na3Fe2(PO4)3]
_chemical_formula_sum '[Na12 Fe8 P12 O48]'
_cell_volume [983.5940]
_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 8 0.1787 0.0697 0.1160 1
Na Na1 4 0.2500 0.2500 0.5000 1
Fe Fe2 8 0.1022 0.7444 0.1465 1
P P3 8 0.1486 0.4012 0.0366 1
P P4 4 0.0000 0.0441 0.2500 1
O O5 8 0.0424 0.3325 0.9859 1
O O6 8 0.0711 0.0558 0.7176 1
O O7 8 0.0795 0.1412 0.4219 1
O O8 8 0.1576 0.5740 0.0673 1
O O9 8 0.1652 0.3669 0.8847 1
O O10 8 0.2387 0.3256 0.2238 1
]
|
Ricci_MP
|
Na3Fe2(PO4)3
|
14.7691
|
mp-23438
|
1
|
142075279216316.7
|
data_[Ba8Bi8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.8553]
_cell_length_b [8.8553]
_cell_length_c [8.8553]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [BaBiO3]
_chemical_formula_sum '[Ba8 Bi8 O24]'
_cell_volume [694.3946]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.2500 0.2500 0.2500 1
Bi Bi1 4 0.0000 0.0000 0.0000 1
Bi Bi2 4 0.0000 0.0000 0.5000 1
O O3 24 0.0000 0.0000 0.2563 1
]
|
Ricci_MP
|
BaBiO3
|
14.1525
|
mp-565786
|
1
|
934819458605842.4
|
data_[Sb8Mo4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.6651]
_cell_length_b [7.6993]
_cell_length_c [10.3412]
_cell_angle_alpha [69.8012]
_cell_angle_beta [70.2306]
_cell_angle_gamma [83.9401]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sb2MoO6]
_chemical_formula_sum '[Sb8 Mo4 O24]'
_cell_volume [538.9637]
_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
[
Sb Sb0 2 0.0755 0.1306 0.6632 1
Sb Sb1 2 0.1212 0.5772 0.6619 1
Sb Sb2 2 0.3681 0.9436 0.3291 1
Sb Sb3 2 0.4433 0.3752 0.3262 1
Mo Mo4 2 0.2289 0.7236 0.0017 1
Mo Mo5 2 0.2740 0.2271 0.9859 1
O O6 2 0.0306 0.7452 0.9416 1
O O7 2 0.1004 0.7372 0.1886 1
O O8 2 0.1125 0.8095 0.4431 1
O O9 2 0.1959 0.3883 0.5582 1
O O10 2 0.2215 0.0996 0.1899 1
O O11 2 0.2496 0.0309 0.9364 1
O O12 2 0.2549 0.4776 0.0578 1
O O13 2 0.2635 0.4187 0.8118 1
O O14 2 0.3012 0.1260 0.4393 1
O O15 2 0.3744 0.7059 0.5623 1
O O16 2 0.4172 0.7765 0.8106 1
O O17 2 0.4790 0.7572 0.0589 1
]
|
Ricci_MP
|
Sb2MoO6
|
14.9707
|
mp-34465
|
0
|
1848195982929078.5
|
data_[Li4H2N2]
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
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.5464]
_cell_length_b [5.4147]
_cell_length_c [3.4551]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Li2HN]
_chemical_formula_sum '[Li4 H2 N2]'
_cell_volume [66.3485]
_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 0.0000 0.2839 0.5220 1
H H1 2 0.0000 0.0000 0.2375 1
N N2 2 0.0000 0.0000 0.9384 1
]
|
Ricci_MP
|
Li2HN
|
15.2667
|
mp-19400
|
0
|
3609866671526537.5
|
data_[Sr8Ni4W4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ni 1.9100 1.3500 0.7400
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.0163]
_cell_length_b [8.0163]
_cell_length_c [8.0163]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Sr2NiWO6]
_chemical_formula_sum '[Sr8 Ni4 W4 O24]'
_cell_volume [515.1354]
_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
Ni Ni1 4 0.0000 0.0000 0.5000 1
W W2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2426 1
]
|
Ricci_MP
|
Sr2NiWO6
|
15.5575
|
mp-764746
|
0
|
363436566142340.56
|
data_[Li10V14O24]
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
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [5.1354]
_cell_length_b [9.0611]
_cell_length_c [9.9448]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.0006]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li5V7O12]
_chemical_formula_sum '[Li10 V14 O24]'
_cell_volume [454.2517]
_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 0.2451 0.9175 0.2553 1
Li Li1 4 0.2461 0.0842 0.7458 1
Li Li2 2 0.0000 0.9175 0.5000 1
V V3 4 0.2492 0.7554 0.7491 1
V V4 2 0.0000 0.0856 0.0000 1
V V5 2 0.0000 0.2495 0.5000 1
V V6 2 0.0000 0.4258 0.0000 1
V V7 2 0.0000 0.5800 0.5000 1
V V8 2 0.0000 0.7631 0.0000 1
O O9 4 0.1130 0.7413 0.3794 1
O O10 4 0.1174 0.9180 0.8706 1
O O11 4 0.1182 0.4084 0.3799 1
O O12 4 0.1203 0.6015 0.8766 1
O O13 4 0.1240 0.2564 0.8773 1
O O14 4 0.1332 0.0950 0.3793 1
]
|
Ricci_MP
|
Li5V7O12
|
14.5604
|
mp-763998
|
0
|
98825687412988.7
|
data_[Mn12O10F14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [4.7422]
_cell_length_b [5.7410]
_cell_length_c [15.6315]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4947]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Mn6O5F7]
_chemical_formula_sum '[Mn12 O10 F14]'
_cell_volume [425.5521]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0078 0.1362 0.5816 1
Mn Mn1 2 0.0103 0.1851 0.2456 1
Mn Mn2 2 0.0387 0.1557 0.9193 1
Mn Mn3 2 0.4669 0.3458 0.4198 1
Mn Mn4 2 0.4754 0.3341 0.0853 1
Mn Mn5 2 0.5110 0.3749 0.7505 1
O O6 2 0.2038 0.1175 0.1376 1
O O7 2 0.2168 0.1046 0.4742 1
O O8 2 0.2793 0.3791 0.9762 1
O O9 2 0.2883 0.3907 0.3098 1
O O10 2 0.7009 0.3780 0.1898 1
F F11 2 0.2502 0.3876 0.6389 1
F F12 2 0.2589 0.1216 0.7993 1
F F13 2 0.7197 0.3682 0.5286 1
F F14 2 0.7496 0.1205 0.0246 1
F F15 2 0.7647 0.1359 0.6936 1
F F16 2 0.7698 0.3864 0.8667 1
F F17 2 0.7879 0.1051 0.3586 1
]
|
Ricci_MP
|
Mn6O5F7
|
13.9949
|
mp-754405
|
1
|
17168186902472.133
|
data_[Ce8Ti4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.3010]
_cell_length_b [5.3416]
_cell_length_c [7.6909]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.0433]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ce2TiO5]
_chemical_formula_sum '[Ce8 Ti4 O20]'
_cell_volume [457.8336]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 8 0.1408 0.4760 0.7681 1
Ti Ti1 4 0.0000 0.0000 0.0000 1
O O2 8 0.0705 0.3188 0.4591 1
O O3 8 0.1666 0.1545 0.1388 1
O O4 4 0.0000 0.1529 0.7500 1
]
|
Ricci_MP
|
Ce2TiO5
|
13.2347
|
mp-542688
|
1
|
790577799069353.4
|
data_[La2H12Au6C12N12O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
H 2.2000 0.2500 0.0000
Au 2.5400 1.3500 1.0700
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 [P6_3/mcm]
_cell_length_a [6.8045]
_cell_length_b [6.8045]
_cell_length_c [18.7972]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [LaH6Au3C6(N2O)3]
_chemical_formula_sum '[La2 H12 Au6 C12 N12 O6]'
_cell_volume [753.7347]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.0000 0.0000 0.2500 1
H H1 12 0.0000 0.4602 0.2084 1
Au Au2 6 0.0000 0.5000 0.0000 1
C C3 12 0.0000 0.3595 0.5931 1
N N4 12 0.0000 0.2755 0.6477 1
O O5 6 0.0000 0.3735 0.2500 1
]
|
Ricci_MP
|
LaH6Au3C6(N2O)3
|
14.8979
|
mp-18855
|
0
|
138124917714066.8
|
data_[Co8Te12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.8859]
_cell_length_b [5.2315]
_cell_length_c [11.6767]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.9999]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Co2Te3O8]
_chemical_formula_sum '[Co8 Te12 O32]'
_cell_volume [777.4592]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 8 0.2297 0.2012 0.8494 1
Te Te1 8 0.1354 0.1949 0.5531 1
Te Te2 4 0.0000 0.1530 0.2500 1
O O3 8 0.0826 0.0717 0.8575 1
O O4 8 0.1124 0.1239 0.1369 1
O O5 8 0.1963 0.3733 0.6917 1
O O6 8 0.2371 0.4914 0.4689 1
]
|
Ricci_MP
|
Co2Te3O8
|
14.1403
|
mp-769471
|
1
|
4613909558704.128
|
data_[Fe9Co6P18W3O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.6778]
_cell_length_b [8.6778]
_cell_length_c [20.8227]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Fe3Co2P6WO24]
_chemical_formula_sum '[Fe9 Co6 P18 W3 O72]'
_cell_volume [1357.9522]
_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
[
Fe Fe0 3 0.0000 0.0000 0.3566 1
Fe Fe1 3 0.0000 0.0000 0.6428 1
Fe Fe2 3 0.0000 0.0000 0.8546 1
Co Co3 3 0.0000 0.0000 0.4991 1
Co Co4 3 0.0000 0.0000 0.9945 1
P P5 9 0.0015 0.2982 0.2520 1
P P6 9 0.0444 0.6721 0.4169 1
W W7 3 0.0000 0.0000 0.1423 1
O O8 9 0.0086 0.8083 0.8111 1
O O9 9 0.0108 0.2009 0.3109 1
O O10 9 0.0167 0.1835 0.9245 1
O O11 9 0.0170 0.8346 0.4247 1
O O12 9 0.1372 0.6677 0.3557 1
O O13 9 0.1443 0.4675 0.8563 1
O O14 9 0.1647 0.6791 0.7441 1
O O15 9 0.1694 0.4819 0.2404 1
]
|
Ricci_MP
|
Fe3Co2P6WO24
|
12.6641
|
mp-766757
|
1
|
281535587677425.2
|
data_[Ti8Fe16O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [9.7554]
_cell_length_b [5.1623]
_cell_length_c [12.9058]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.5281]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Ti2Fe4O9]
_chemical_formula_sum '[Ti8 Fe16 O36]'
_cell_volume [648.7047]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.1394 0.0049 0.2216 1
Ti Ti1 4 0.3074 0.4953 0.0449 1
Fe Fe2 4 0.0279 0.5000 0.1178 1
Fe Fe3 4 0.1886 0.0003 0.9535 1
Fe Fe4 4 0.3587 0.4950 0.7829 1
Fe Fe5 4 0.4703 0.0018 0.3811 1
O O6 4 0.0061 0.3092 0.2514 1
O O7 4 0.0500 0.1626 0.8432 1
O O8 4 0.1177 0.3749 0.4828 1
O O9 4 0.1691 0.2004 0.0966 1
O O10 4 0.2115 0.3224 0.6798 1
O O11 4 0.2812 0.1294 0.3080 1
O O12 4 0.3402 0.3087 0.9282 1
O O13 4 0.3869 0.1778 0.5196 1
O O14 4 0.4448 0.3518 0.1387 1
]
|
Ricci_MP
|
Ti2Fe4O9
|
14.4495
|
mp-27719
|
1
|
40537699410218.81
|
data_[Al16Cu8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [8.1559]
_cell_length_b [8.1559]
_cell_length_c [8.1559]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Al2CuO4]
_chemical_formula_sum '[Al16 Cu8 O32]'
_cell_volume [542.5279]
_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
[
Al Al0 16 0.1250 0.1250 0.6250 1
Cu Cu1 8 0.0000 0.0000 0.0000 1
O O2 32 0.1103 0.1103 0.3897 1
]
|
Ricci_MP
|
Al2CuO4
|
13.6079
|
mp-754711
|
1
|
1232717708942102.0
|
data_[Nb16Pb16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.8675]
_cell_length_b [10.8675]
_cell_length_c [10.8675]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Nb2Pb2O7]
_chemical_formula_sum '[Nb16 Pb16 O56]'
_cell_volume [1283.4668]
_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
[
Nb Nb0 16 0.1250 0.1250 0.6250 1
Pb Pb1 16 0.1250 0.1250 0.1250 1
O O2 48 0.0000 0.0000 0.3139 1
O O3 8 0.0000 0.0000 0.0000 1
]
|
Ricci_MP
|
Nb2Pb2O7
|
15.0909
|
mp-767661
|
1
|
10331714197349.297
|
data_[Li8V4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.7245]
_cell_length_b [10.0911]
_cell_length_c [5.3516]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Li2VF5]
_chemical_formula_sum '[Li8 V4 F20]'
_cell_volume [417.1470]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1393 0.5025 0.8158 1
V V1 4 0.1180 0.2500 0.2910 1
F F2 8 0.0540 0.1144 0.0566 1
F F3 8 0.1804 0.1002 0.5123 1
F F4 4 0.1405 0.7500 0.6225 1
]
|
Ricci_MP
|
Li2VF5
|
13.0142
|
mp-11417
|
0
|
1495594425490345.8
|
data_[Tb4Ga4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.3558]
_cell_length_b [10.9624]
_cell_length_c [4.0947]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [TbGa]
_chemical_formula_sum '[Tb4 Ga4]'
_cell_volume [195.5195]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.0000 0.1394 0.2500 1
Ga Ga1 4 0.0000 0.4244 0.2500 1
]
|
Ricci_MP
|
TbGa
|
15.1748
|
mp-13994
|
0
|
421686474765924.3
|
data_[Ti6Ni2S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Ni 1.9100 1.3500 0.7400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [5.8678]
_cell_length_b [5.8678]
_cell_length_c [11.3580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [Ti3NiS6]
_chemical_formula_sum '[Ti6 Ni2 S12]'
_cell_volume [338.6753]
_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 4 0.3333 0.6667 0.9943 1
Ti Ti1 2 0.0000 0.0000 0.0000 1
Ni Ni2 2 0.3333 0.6667 0.2500 1
S S3 12 0.0046 0.3355 0.3720 1
]
|
Ricci_MP
|
Ti3NiS6
|
14.625
|
mp-505212
|
1
|
2463749254102424.5
|
data_[Cs6Au2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Au 2.5400 1.3500 1.0700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [8.0982]
_cell_length_b [8.0982]
_cell_length_c [7.1879]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Cs3AuO]
_chemical_formula_sum '[Cs6 Au2 O2]'
_cell_volume [408.2280]
_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 6 0.1580 0.3159 0.2500 1
Au Au1 2 0.3333 0.6667 0.7500 1
O O2 2 0.0000 0.0000 0.0000 1
]
|
Ricci_MP
|
Cs3AuO
|
15.3916
|
mp-21546
|
1
|
419482634495714.8
|
data_[K4Ce2Nb10O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ce 1.1200 1.8500 1.0800
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [12.7850]
_cell_length_b [12.7850]
_cell_length_c [3.9706]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [K2CeNb5O15]
_chemical_formula_sum '[K4 Ce2 Nb10 O30]'
_cell_volume [649.0250]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.1705 0.3295 0.0000 1
Ce Ce1 2 0.0000 0.0000 0.0000 1
Nb Nb2 8 0.0761 0.7865 0.5000 1
Nb Nb3 2 0.0000 0.5000 0.5000 1
O O4 8 0.0018 0.3422 0.5000 1
O O5 8 0.0601 0.1307 0.5000 1
O O6 8 0.0762 0.8099 0.0000 1
O O7 4 0.2157 0.7157 0.5000 1
O O8 2 0.0000 0.5000 0.0000 1
]
|
Ricci_MP
|
K2CeNb5O15
|
14.6227
|
mp-11585
|
0
|
2254440988106714.5
|
data_[La6Mg3Ge3O18]
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
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.5807]
_cell_length_b [5.5807]
_cell_length_c [13.4387]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [La2MgGeO6]
_chemical_formula_sum '[La6 Mg3 Ge3 O18]'
_cell_volume [362.4616]
_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 6 0.0000 0.0000 0.2506 1
Mg Mg1 3 0.0000 0.0000 0.0000 1
Ge Ge2 3 -0.0000 0.0000 0.5000 1
O O3 18 0.0151 0.4418 0.2484 1
]
|
Ricci_MP
|
La2MgGeO6
|
15.353
|
mp-764025
|
1
|
410703353246271.7
|
data_[Mn4O4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_12_12]
_cell_length_a [4.6468]
_cell_length_b [4.6468]
_cell_length_c [6.2749]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [92]
_chemical_formula_structural [MnOF]
_chemical_formula_sum '[Mn4 O4 F4]'
_cell_volume [135.4915]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0282 0.9718 0.2500 1
O O1 4 0.1760 0.1760 0.0000 1
F F2 4 0.2248 0.2248 0.5000 1
]
|
Ricci_MP
|
MnOF
|
14.6135
|
mp-27656
|
1
|
523979833127080.0
|
data_[Zn8P12S36]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.8204]
_cell_length_b [10.8108]
_cell_length_c [7.1289]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.0499]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zn2(PS3)3]
_chemical_formula_sum '[Zn8 P12 S36]'
_cell_volume [1444.8434]
_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 8 0.1234 0.1710 0.6613 1
P P1 4 0.0242 0.0000 0.3609 1
P P2 4 0.1289 0.5000 0.6907 1
P P3 4 0.2238 0.5000 0.3883 1
S S4 8 0.0787 0.1597 0.3417 1
S S5 8 0.0886 0.3521 0.8147 1
S S6 8 0.2477 0.1588 0.7306 1
S S7 4 0.0690 0.0000 0.8203 1
S S8 4 0.1110 0.5000 0.3896 1
S S9 4 0.2420 0.5000 0.6902 1
]
|
Ricci_MP
|
Zn2(PS3)3
|
14.7193
|
mp-569060
|
1
|
844249923274023.1
|
data_[Cs4P2Se10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.6150]
_cell_length_b [7.7723]
_cell_length_c [10.4529]
_cell_angle_alpha [85.1639]
_cell_angle_beta [87.5549]
_cell_angle_gamma [85.8483]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cs2PSe5]
_chemical_formula_sum '[Cs4 P2 Se10]'
_cell_volume [614.4241]
_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 0.1961 0.8595 0.3662 1
Cs Cs1 2 0.2213 0.2745 0.9679 1
P P2 2 0.2503 0.7893 0.7773 1
Se Se3 2 0.0237 0.6721 0.7083 1
Se Se4 2 0.2717 0.7677 0.9889 1
Se Se5 2 0.3036 0.0379 0.6745 1
Se Se6 2 0.4039 0.3977 0.4579 1
Se Se7 2 0.4971 0.4018 0.2409 1
]
|
Ricci_MP
|
Cs2PSe5
|
14.9265
|
mp-31979
|
0
|
636146934398003.4
|
data_[Li4Mn2P8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6131]
_cell_length_b [9.5424]
_cell_length_c [8.7513]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.3915]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2Mn(PO3)4]
_chemical_formula_sum '[Li4 Mn2 P8 O24]'
_cell_volume [530.8179]
_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 0.2175 0.6529 0.3349 1
Mn Mn1 2 0.0000 0.0000 0.0000 1
P P2 4 0.2141 0.2117 0.3833 1
P P3 4 0.4536 0.1020 0.7714 1
O O4 4 0.0710 0.0999 0.2512 1
O O5 4 0.1033 0.1749 0.9159 1
O O6 4 0.3110 0.6161 0.6000 1
O O7 4 0.3471 0.5309 0.2638 1
O O8 4 0.3549 0.2357 0.8112 1
O O9 4 0.4000 0.1410 0.5704 1
]
|
Ricci_MP
|
Li2Mn(PO3)4
|
14.8036
|
mp-504360
|
0
|
140423328336322.64
|
data_[Li18Cr6P16O58]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3c1]
_cell_length_a [9.8230]
_cell_length_b [9.8230]
_cell_length_c [13.7669]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [165]
_chemical_formula_structural [Li9Cr3P8O29]
_chemical_formula_sum '[Li18 Cr6 P16 O58]'
_cell_volume [1150.4253]
_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 0.1004 0.3363 0.9365 1
Li Li1 4 0.3333 0.6667 0.6198 1
Li Li2 2 0.0000 0.0000 0.0000 1
Cr Cr3 6 0.0000 0.4333 0.7500 1
P P4 12 0.0899 0.3173 0.1559 1
P P5 4 0.3333 0.6667 0.8751 1
O O6 12 0.0022 0.2278 0.4332 1
O O7 12 0.0784 0.3309 0.6557 1
O O8 12 0.1078 0.4814 0.1663 1
O O9 12 0.1891 0.5117 0.8369 1
O O10 6 0.0000 0.2136 0.2500 1
O O11 4 0.3333 0.6667 0.4852 1
]
|
Ricci_MP
|
Li9Cr3P8O29
|
14.1474
|
mp-26390
|
1
|
455558742293325.3
|
data_[Nb8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
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 [8.8859]
_cell_length_b [8.9158]
_cell_length_c [15.2469]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.4835]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Nb2(PO4)3]
_chemical_formula_sum '[Nb8 P12 O48]'
_cell_volume [983.5963]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 4 0.1333 0.5334 0.3825 1
Nb Nb1 4 0.3678 0.5316 0.1173 1
P P2 4 0.0341 0.1090 0.6436 1
P P3 4 0.2519 0.6115 0.6441 1
P P4 4 0.4665 0.2495 0.9976 1
O O5 4 0.0164 0.2254 0.1660 1
O O6 4 0.0594 0.0068 0.7331 1
O O7 4 0.0871 0.5858 0.6504 1
O O8 4 0.1420 0.5600 0.9643 1
O O9 4 0.2016 0.5638 0.5333 1
O O10 4 0.2049 0.0931 0.6419 1
O O11 4 0.2930 0.1505 0.9327 1
O O12 4 0.3027 0.7202 0.1634 1
O O13 4 0.3597 0.6543 0.4258 1
O O14 4 0.4161 0.5147 0.7313 1
O O15 4 0.4407 0.1432 0.5669 1
O O16 4 0.4868 0.1643 0.4174 1
]
|
Ricci_MP
|
Nb2(PO4)3
|
14.6585
|
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