Material ID
string | dope_type
string | pf_at_500K
string | CIF
string | Database
string | Reduced Formula
string | norm_pf_at_500K
string |
|---|---|---|---|---|---|---|
mp-4223
|
1
|
770823911257175.0
|
data_[Na24P8O32]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-42_1c]
_cell_length_a [10.9430]
_cell_length_b [10.9430]
_cell_length_c [6.8776]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [114]
_chemical_formula_structural [Na3PO4]
_chemical_formula_sum '[Na24 P8 O32]'
_cell_volume [823.5935]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0355 0.2580 0.3044 1
Na Na1 8 0.2166 0.7588 0.0382 1
Na Na2 4 0.0000 0.5000 0.0508 1
Na Na3 2 0.0000 0.0000 0.0000 1
Na Na4 2 0.0000 0.0000 0.5000 1
P P5 8 0.0148 0.7363 0.7698 1
O O6 8 0.0149 0.2090 0.9729 1
O O7 8 0.0814 0.8338 0.6416 1
O O8 8 0.1035 0.6249 0.7962 1
O O9 8 0.1048 0.3082 0.6678 1
]
|
Ricci_MP
|
Na3PO4
|
14.887
|
mp-674382
|
0
|
256695976033928.0
|
data_[Na12N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [6.5108]
_cell_length_b [6.5108]
_cell_length_c [9.3137]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Na3NO2]
_chemical_formula_sum '[Na12 N4 O8]'
_cell_volume [394.8132]
_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 0.2379 0.7621 0.2519 1
Na Na1 4 0.0000 0.5000 0.0000 1
N N2 4 0.0000 0.0000 0.1151 1
O O3 4 0.0000 0.5000 0.2500 1
O O4 4 0.1139 0.1139 0.0000 1
]
|
Ricci_MP
|
Na3NO2
|
14.4094
|
mp-766752
|
1
|
571388890474455.1
|
data_[Li14Fe14Si2O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222]
_cell_length_a [5.7470]
_cell_length_b [8.7538]
_cell_length_c [11.4102]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [21]
_chemical_formula_structural [Li7Fe7SiO16]
_chemical_formula_sum '[Li14 Fe14 Si2 O32]'
_cell_volume [574.0235]
_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 0.0000 0.2485 1
Li Li1 4 0.2500 0.2500 0.3733 1
Li Li2 4 0.2500 0.2500 0.8781 1
Li Li3 2 0.0000 0.5000 0.5000 1
Fe Fe4 4 0.0000 0.5000 0.2378 1
Fe Fe5 4 0.2500 0.2500 0.1210 1
Fe Fe6 4 0.2500 0.2500 0.6266 1
Fe Fe7 2 0.0000 0.0000 0.5000 1
Si Si8 2 0.0000 0.0000 0.0000 1
O O9 8 0.0007 0.2721 0.2453 1
O O10 8 0.2280 0.0162 0.1171 1
O O11 8 0.2499 0.4818 0.6281 1
O O12 4 0.0000 0.2022 0.0000 1
O O13 4 0.0000 0.2324 0.5000 1
]
|
Ricci_MP
|
Li7Fe7SiO16
|
14.7569
|
mp-557529
|
1
|
535088620409032.5
|
data_[Na20P12O40]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.8405]
_cell_length_b [5.4081]
_cell_length_c [18.7267]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.8614]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na5P3O10]
_chemical_formula_sum '[Na20 P12 O40]'
_cell_volume [989.4699]
_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 0.0755 0.2346 0.5672 1
Na Na1 8 0.2151 0.1792 0.8237 1
Na Na2 4 0.2500 0.2500 0.0000 1
P P3 8 0.0832 0.2723 0.4003 1
P P4 4 0.0000 0.4011 0.2500 1
O O5 8 0.0437 0.2003 0.3130 1
O O6 8 0.0444 0.2082 0.0640 1
O O7 8 0.1182 0.4523 0.9034 1
O O8 8 0.1234 0.4555 0.7323 1
O O9 8 0.2042 0.1011 0.4227 1
]
|
Ricci_MP
|
Na5P3O10
|
14.7284
|
mp-7600
|
1
|
133185954371527.94
|
data_[Th2Fe4Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.0350]
_cell_length_b [4.0350]
_cell_length_c [9.5954]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Th(FeSi)2]
_chemical_formula_sum '[Th2 Fe4 Si4]'
_cell_volume [156.2222]
_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
[
Th Th0 2 0.0000 0.0000 0.0000 1
Fe Fe1 4 0.0000 0.5000 0.2500 1
Si Si2 4 0.0000 0.0000 0.3621 1
]
|
Ricci_MP
|
Th(FeSi)2
|
14.1245
|
mp-20626
|
0
|
926850172730030.0
|
data_[Dy2Ti2Ge2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Ti 1.5400 1.4000 0.8517
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.0520]
_cell_length_b [4.0520]
_cell_length_c [7.6698]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [DyTiGe]
_chemical_formula_sum '[Dy2 Ti2 Ge2]'
_cell_volume [125.9259]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 2 0.0000 0.5000 0.3435 1
Ti Ti1 2 0.0000 0.0000 0.0000 1
Ge Ge2 2 0.0000 0.5000 0.7556 1
]
|
Ricci_MP
|
DyTiGe
|
14.967
|
mp-10614
|
1
|
1884941387010678.0
|
data_[Sr1Li1P1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Li 0.9800 1.4500 0.9000
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [4.2955]
_cell_length_b [4.2955]
_cell_length_c [4.2581]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [SrLiP]
_chemical_formula_sum '[Sr1 Li1 P1]'
_cell_volume [68.0403]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.6667 0.3333 0.0000 1
Li Li1 1 0.0000 0.0000 0.5000 1
P P2 1 0.3333 0.6667 0.5000 1
]
|
Ricci_MP
|
SrLiP
|
15.2753
|
mp-20559
|
0
|
558142238632501.2
|
data_[Ga12Co4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [6.2705]
_cell_length_b [6.2705]
_cell_length_c [6.4665]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Ga3Co]
_chemical_formula_sum '[Ga12 Co4]'
_cell_volume [254.2555]
_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
[
Ga Ga0 8 0.1513 0.1513 0.2450 1
Ga Ga1 4 0.0000 0.5000 0.0000 1
Co Co2 4 0.1549 0.8451 0.0000 1
]
|
Ricci_MP
|
Ga3Co
|
14.7467
|
mp-976881
|
1
|
257732426722732.9
|
data_[Ni6S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.0859]
_cell_length_b [5.0859]
_cell_length_c [4.0159]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ni3S]
_chemical_formula_sum '[Ni6 S2]'
_cell_volume [89.9613]
_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 0.1669 0.3337 0.2500 1
S S1 2 0.3333 0.6667 0.7500 1
]
|
Ricci_MP
|
Ni3S
|
14.4112
|
mp-505167
|
1
|
833316233616123.4
|
data_[Er2Cu2W4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Cu 1.9000 1.3500 0.8200
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [5.0817]
_cell_length_b [5.9845]
_cell_length_c [10.9848]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.7087]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [ErCu(WO4)2]
_chemical_formula_sum '[Er2 Cu2 W4 O16]'
_cell_volume [303.4772]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 2 0.0000 0.3341 0.2500 1
Cu Cu1 2 0.5000 0.2839 0.7500 1
W W2 4 0.2378 0.1690 0.9890 1
O O3 4 0.1617 0.0896 0.6107 1
O O4 4 0.2165 0.3657 0.1122 1
O O5 4 0.2687 0.3610 0.8635 1
O O6 4 0.3394 0.1146 0.4028 1
]
|
Ricci_MP
|
ErCu(WO4)2
|
14.9208
|
mp-7962
|
1
|
1440156836593403.2
|
data_[Yb4Ag4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [5.5502]
_cell_length_b [5.5502]
_cell_length_c [10.8084]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [YbAgS2]
_chemical_formula_sum '[Yb4 Ag4 S8]'
_cell_volume [332.9480]
_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 0.0000 0.0000 1
Ag Ag1 4 0.0000 0.0000 0.5000 1
S S2 8 0.0000 0.0000 0.2600 1
]
|
Ricci_MP
|
YbAgS2
|
15.1584
|
mp-767696
|
0
|
304517020931883.2
|
data_[V8Co4H32O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
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 [C2/c]
_cell_length_a [13.4234]
_cell_length_b [10.0540]
_cell_length_c [7.1253]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.9697]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [V2Co(H4O5)2]
_chemical_formula_sum '[V8 Co4 H32 O40]'
_cell_volume [903.7977]
_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 8 0.1042 0.0204 0.6910 1
Co Co1 4 0.2500 0.2500 0.5000 1
H H2 8 0.0877 0.3088 0.9117 1
H H3 8 0.1005 0.4318 0.4037 1
H H4 8 0.1168 0.3763 0.2085 1
H H5 8 0.1935 0.3874 0.9960 1
O O6 8 0.0580 0.0439 0.9195 1
O O7 8 0.1156 0.3501 0.3430 1
O O8 8 0.1176 0.3934 0.9743 1
O O9 8 0.1682 0.1637 0.6857 1
O O10 8 0.1981 0.0953 0.3007 1
]
|
Ricci_MP
|
V2Co(H4O5)2
|
14.4836
|
mp-686701
|
1
|
807164669362048.0
|
data_[Nd6O4F10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.6141]
_cell_length_b [3.8416]
_cell_length_c [14.9947]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.3167]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Nd3O2F5]
_chemical_formula_sum '[Nd6 O4 F10]'
_cell_volume [322.8505]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 1 0.3440 0.5000 0.4849 1
Nd Nd1 1 0.4191 0.5000 0.7833 1
Nd Nd2 1 0.4243 0.5000 0.0939 1
Nd Nd3 1 0.8026 0.0000 0.6352 1
Nd Nd4 1 0.8344 0.0000 0.2616 1
Nd Nd5 1 0.9293 0.0000 0.9067 1
O O6 1 0.0444 0.5000 0.8435 1
O O7 1 0.5665 0.5000 0.6288 1
O O8 1 0.6216 0.5000 0.2263 1
O O9 1 0.6630 0.0000 0.7729 1
F F10 1 0.0821 0.5000 0.1773 1
F F11 1 0.0891 0.5000 0.6596 1
F F12 1 0.0940 0.5000 0.3519 1
F F13 1 0.1001 0.0000 0.5156 1
F F14 1 0.1912 0.0000 0.0472 1
F F15 1 0.3569 0.0000 0.8866 1
F F16 1 0.5704 0.0000 0.4992 1
F F17 1 0.6436 0.5000 0.3942 1
F F18 1 0.6761 0.0000 0.1044 1
F F19 1 0.6810 0.5000 0.9656 1
]
|
Ricci_MP
|
Nd3O2F5
|
14.907
|
mp-25078
|
0
|
59058633582708.0
|
data_[Cs4Mo6Se2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mo 2.1600 1.4500 0.7750
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [7.4185]
_cell_length_b [7.4185]
_cell_length_c [12.9614]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Cs2Mo3SeO12]
_chemical_formula_sum '[Cs4 Mo6 Se2 O24]'
_cell_volume [617.7545]
_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 0.3333 0.6667 0.1017 1
Cs Cs1 2 0.3333 0.6667 0.7290 1
Mo Mo2 6 0.1419 0.8032 0.3978 1
Se Se3 2 0.0000 0.0000 0.1786 1
O O4 6 0.0882 0.5415 0.3560 1
O O5 6 0.1180 0.2472 0.2338 1
O O6 6 0.1229 0.8725 0.9077 1
O O7 6 0.1987 0.7998 0.5280 1
]
|
Ricci_MP
|
Cs2Mo3SeO12
|
13.7713
|
mp-505601
|
1
|
32391257186856.99
|
data_[Nb48Co48C16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Co 1.8800 1.3500 0.7683
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [11.3563]
_cell_length_b [11.3563]
_cell_length_c [11.3563]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Nb3Co3C]
_chemical_formula_sum '[Nb48 Co48 C16]'
_cell_volume [1464.5707]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 48 0.0000 0.0000 0.1993 1
Co Co1 32 0.0772 0.0772 0.4228 1
Co Co2 16 0.1250 0.1250 0.6250 1
C C3 16 0.1250 0.1250 0.1250 1
]
|
Ricci_MP
|
Nb3Co3C
|
13.5104
|
mp-703295
|
0
|
1229391615882451.2
|
data_[Sr4H8I8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
H 2.2000 0.2500 0.0000
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.6895]
_cell_length_b [4.5561]
_cell_length_c [9.8180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SrH2I2O]
_chemical_formula_sum '[Sr4 H8 I8 O4]'
_cell_volume [567.6294]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.1981 0.2500 0.1222 1
H H1 4 0.1246 0.2500 0.6846 1
H H2 4 0.1506 0.2500 0.5296 1
I I3 4 0.1030 0.7500 0.8897 1
I I4 4 0.1081 0.7500 0.3566 1
O O5 4 0.1842 0.2500 0.6200 1
]
|
Ricci_MP
|
SrH2I2O
|
15.0897
|
mp-765766
|
1
|
128566274576980.05
|
data_[Na22Mn26O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.8664]
_cell_length_b [5.9897]
_cell_length_c [20.8288]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.1130]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na11Mn13O32]
_chemical_formula_sum '[Na22 Mn26 O64]'
_cell_volume [1320.3149]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0811 0.0000 0.2772 1
Na Na1 4 0.1003 0.5000 0.7897 1
Na Na2 4 0.1262 0.0000 0.8737 1
Na Na3 4 0.1592 0.5000 0.9734 1
Na Na4 4 0.1644 0.0000 0.4682 1
Na Na5 2 0.0000 0.5000 0.5000 1
Mn Mn6 8 0.1211 0.2501 0.1235 1
Mn Mn7 8 0.1278 0.2539 0.6329 1
Mn Mn8 4 0.1194 0.5000 0.3674 1
Mn Mn9 4 0.2365 0.5000 0.2455 1
Mn Mn10 2 0.0000 0.0000 0.0000 1
O O11 8 0.0348 0.2220 0.9398 1
O O12 8 0.0468 0.2725 0.4128 1
O O13 8 0.1956 0.2913 0.3137 1
O O14 8 0.2245 0.2209 0.8090 1
O O15 4 0.0647 0.5000 0.6814 1
O O16 4 0.0749 0.5000 0.1779 1
O O17 4 0.0782 0.0000 0.1709 1
O O18 4 0.0998 0.0000 0.6895 1
O O19 4 0.1674 0.0000 0.0686 1
O O20 4 0.1693 0.5000 0.0784 1
O O21 4 0.1746 0.5000 0.5860 1
O O22 4 0.1897 0.0000 0.5828 1
]
|
Ricci_MP
|
Na11Mn13O32
|
14.1091
|
mp-554905
|
1
|
688380506950038.1
|
data_[Ca2Zn2Si6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Zn 1.6500 1.3500 0.8800
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.3042]
_cell_length_b [7.3642]
_cell_length_c [8.0749]
_cell_angle_alpha [115.7851]
_cell_angle_beta [106.4518]
_cell_angle_gamma [100.5278]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaZnSi3O8]
_chemical_formula_sum '[Ca2 Zn2 Si6 O16]'
_cell_volume [350.7600]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.1462 0.7767 0.7312 1
Zn Zn1 2 0.2066 0.3241 0.6892 1
Si Si2 2 0.2500 0.6669 0.3280 1
Si Si3 2 0.3087 0.0802 0.3054 1
Si Si4 2 0.3699 0.2761 0.0580 1
O O5 2 0.0514 0.5984 0.3712 1
O O6 2 0.1729 0.2032 0.4039 1
O O7 2 0.2349 0.8269 0.2390 1
O O8 2 0.2666 0.1572 0.8137 1
O O9 2 0.2744 0.4575 0.1634 1
O O10 2 0.2829 0.0704 0.0901 1
O O11 2 0.3837 0.6308 0.8358 1
O O12 2 0.4459 0.7976 0.5485 1
]
|
Ricci_MP
|
CaZnSi3O8
|
14.8378
|
mp-505105
|
1
|
1344683225176856.2
|
data_[Cu4H8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [2.9696]
_cell_length_b [10.4489]
_cell_length_c [5.6089]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Cu(HO)2]
_chemical_formula_sum '[Cu4 H8 O8]'
_cell_volume [174.0380]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.0000 0.1817 0.2488 1
H H1 4 0.0000 0.1166 0.7192 1
H H2 4 0.0000 0.4814 0.9211 1
O O3 4 0.0000 0.2044 0.6572 1
O O4 4 0.0000 0.4472 0.7571 1
]
|
Ricci_MP
|
Cu(HO)2
|
15.1286
|
mp-690120
|
0
|
247729639802511.3
|
data_[La3Mo2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.6683]
_cell_length_b [6.3002]
_cell_length_c [7.3208]
_cell_angle_alpha [79.2110]
_cell_angle_beta [67.2985]
_cell_angle_gamma [65.5250]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [La3(MoO5)2]
_chemical_formula_sum '[La3 Mo2 O10]'
_cell_volume [219.3922]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 1 0.1939 0.3726 0.2020 1
La La1 1 0.5788 0.2099 0.5960 1
La La2 1 0.7970 0.6058 0.7904 1
Mo Mo3 1 0.0196 0.0150 0.9101 1
Mo Mo4 1 0.3535 0.7941 0.3880 1
O O5 1 0.0015 0.9229 0.6764 1
O O6 1 0.0470 0.0436 0.3190 1
O O7 1 0.1043 0.2956 0.9223 1
O O8 1 0.2073 0.5316 0.4899 1
O O9 1 0.4159 0.9058 0.7685 1
O O10 1 0.4783 0.0343 0.3668 1
O O11 1 0.4973 0.6761 0.1469 1
O O12 1 0.6466 0.2727 0.9108 1
O O13 1 0.6727 0.5619 0.4719 1
O O14 1 0.9789 0.7689 0.0663 1
]
|
Ricci_MP
|
La3(MoO5)2
|
14.394
|
mp-542200
|
1
|
183362400748910.97
|
data_[Cd4Ag16Ge8S28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Ag 1.9300 1.6000 1.0867
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [17.8097]
_cell_length_b [6.9332]
_cell_length_c [10.6502]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.2205]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [CdAg4Ge2S7]
_chemical_formula_sum '[Cd4 Ag16 Ge8 S28]'
_cell_volume [1312.9872]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.3504 0.3198 0.2895 1
Ag Ag1 4 0.0635 0.3231 0.8862 1
Ag Ag2 4 0.2110 0.3192 0.5976 1
Ag Ag3 4 0.2763 0.1210 0.9451 1
Ag Ag4 4 0.4953 0.3201 0.9997 1
Ge Ge5 4 0.1378 0.1727 0.2438 1
Ge Ge6 4 0.4276 0.1747 0.6687 1
S S7 4 0.0310 0.1655 0.0959 1
S S8 4 0.1114 0.3306 0.4161 1
S S9 4 0.1663 0.1336 0.7837 1
S S10 4 0.2313 0.3152 0.1415 1
S S11 4 0.3350 0.1991 0.5167 1
S S12 4 0.3850 0.3218 0.8390 1
S S13 4 0.4607 0.1345 0.2034 1
]
|
Ricci_MP
|
CdAg4Ge2S7
|
14.2633
|
mp-505546
|
1
|
114796921555490.3
|
data_[Gd4Mn4B16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Mn 1.5500 1.4000 0.6483
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [5.9348]
_cell_length_b [11.4758]
_cell_length_c [3.4288]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [GdMnB4]
_chemical_formula_sum '[Gd4 Mn4 B16]'
_cell_volume [233.5217]
_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
[
Gd Gd0 4 0.1256 0.1503 0.0000 1
Mn Mn1 4 0.1279 0.4159 0.0000 1
B B2 4 0.0243 0.6901 0.5000 1
B B3 4 0.1116 0.5460 0.5000 1
B B4 4 0.1391 0.9675 0.5000 1
B B5 4 0.2200 0.8165 0.5000 1
]
|
Ricci_MP
|
GdMnB4
|
14.0599
|
mp-770903
|
0
|
152555409608758.16
|
data_[Li6Mn2B4O12]
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
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 [5.1886]
_cell_length_b [6.4765]
_cell_length_c [7.7869]
_cell_angle_alpha [109.9804]
_cell_angle_beta [91.0994]
_cell_angle_gamma [90.9788]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3Mn(BO3)2]
_chemical_formula_sum '[Li6 Mn2 B4 O12]'
_cell_volume [245.7965]
_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 0.1130 0.2785 0.9325 1
Li Li1 2 0.1686 0.4919 0.2829 1
Li Li2 2 0.3380 0.4292 0.6185 1
Mn Mn3 2 0.4182 0.0808 0.2773 1
B B4 2 0.1395 0.8308 0.6171 1
B B5 2 0.3377 0.6822 0.9448 1
O O6 2 0.1153 0.2308 0.4125 1
O O7 2 0.1517 0.5338 0.8440 1
O O8 2 0.2353 0.0190 0.7500 1
O O9 2 0.2675 0.8135 0.1206 1
O O10 2 0.3397 0.6999 0.5201 1
O O11 2 0.4228 0.3028 0.1282 1
]
|
Ricci_MP
|
Li3Mn(BO3)2
|
14.1834
|
mp-582394
|
1
|
457096421608333.75
|
data_[Nd4Co14B6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Co 1.8800 1.3500 0.7683
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.1301]
_cell_length_b [5.1301]
_cell_length_c [12.7070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [Nd2Co7B3]
_chemical_formula_sum '[Nd4 Co14 B6]'
_cell_volume [289.6213]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 2 0.0000 0.0000 0.2603 1
Nd Nd1 1 0.0000 0.0000 0.0000 1
Nd Nd2 1 0.0000 0.0000 0.5000 1
Co Co3 6 0.0000 0.5000 0.1566 1
Co Co4 6 0.0000 0.5000 0.3850 1
Co Co5 2 0.3333 0.6667 0.0000 1
B B6 4 0.3333 0.6667 0.2688 1
B B7 2 0.3333 0.6667 0.5000 1
]
|
Ricci_MP
|
Nd2Co7B3
|
14.66
|
mp-580327
|
1
|
638838467038649.5
|
data_[Gd12Al8Ni24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Al 1.6100 1.2500 0.6750
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [8.9653]
_cell_length_b [8.9653]
_cell_length_c [8.9653]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [Gd3(AlNi3)2]
_chemical_formula_sum '[Gd12 Al8 Ni24]'
_cell_volume [720.6062]
_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
[
Gd Gd0 12 0.0000 0.0000 0.2924 1
Al Al1 8 0.2500 0.2500 0.2500 1
Ni Ni2 24 0.0000 0.3336 0.3336 1
]
|
Ricci_MP
|
Gd3(AlNi3)2
|
14.8054
|
mp-705477
|
0
|
956027375525396.0
|
data_[Ba9La3In3W6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
La 1.1000 1.9500 1.1720
In 1.7800 1.5500 0.9400
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.8139]
_cell_length_b [5.8139]
_cell_length_c [27.9614]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ba3LaIn(WO6)2]
_chemical_formula_sum '[Ba9 La3 In3 W6 O36]'
_cell_volume [818.5237]
_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
[
Ba Ba0 3 0.0000 0.0000 0.2895 1
Ba Ba1 3 0.0000 0.0000 0.7116 1
Ba Ba2 3 0.0000 0.0000 0.8684 1
La La3 3 0.0000 0.0000 0.1413 1
In In4 3 0.0000 0.0000 0.0003 1
W W5 3 0.0000 0.0000 0.4228 1
W W6 3 0.0000 0.0000 0.5765 1
O O7 9 0.0098 0.5049 0.1237 1
O O8 9 0.0164 0.5082 0.2867 1
O O9 9 0.1700 0.3399 0.2073 1
O O10 9 0.1730 0.3460 0.0455 1
]
|
Ricci_MP
|
Ba3LaIn(WO6)2
|
14.9805
|
mp-13520
|
0
|
261826714665885.03
|
data_[Na8Zn4Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [9.2559]
_cell_length_b [7.4401]
_cell_length_c [5.5330]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Na2ZnGe]
_chemical_formula_sum '[Na8 Zn4 Ge4]'
_cell_volume [381.0335]
_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 0.1762 0.1422 0.2500 1
Zn Zn1 4 0.0000 0.5000 0.0000 1
Ge Ge2 4 0.0000 0.2281 0.7500 1
]
|
Ricci_MP
|
Na2ZnGe
|
14.418
|
mp-25174
|
1
|
464821510496269.75
|
data_[W6O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [4.9801]
_cell_length_b [4.9801]
_cell_length_c [4.9801]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [W3O]
_chemical_formula_sum '[W6 O2]'
_cell_volume [123.5165]
_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
[
W W0 6 0.0000 0.5000 0.2500 1
O O1 2 0.0000 0.0000 0.0000 1
]
|
Ricci_MP
|
W3O
|
14.6673
|
mp-559633
|
1
|
155226242736448.38
|
data_[Cu24Pb4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.3418]
_cell_length_b [9.3418]
_cell_length_c [9.3418]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cu6PbO8]
_chemical_formula_sum '[Cu24 Pb4 O32]'
_cell_volume [815.2443]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 24 0.0000 0.2500 0.2500 1
Pb Pb1 4 0.0000 0.0000 0.0000 1
O O2 32 0.1442 0.1442 0.1442 1
]
|
Ricci_MP
|
Cu6PbO8
|
14.191
|
mp-4497
|
0
|
920586689603678.0
|
data_[Si8N8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [8.9647]
_cell_length_b [5.5458]
_cell_length_c [4.8953]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Si2N2O]
_chemical_formula_sum '[Si8 N8 O4]'
_cell_volume [243.3770]
_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 8 0.1771 0.1504 0.2292 1
N N1 8 0.2195 0.1234 0.8851 1
O O2 4 0.0000 0.2093 0.2787 1
]
|
Ricci_MP
|
Si2N2O
|
14.9641
|
mp-769993
|
0
|
78262659971990.2
|
data_[Li2Mn2P2H2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1753]
_cell_length_b [5.5505]
_cell_length_c [7.2588]
_cell_angle_alpha [106.2651]
_cell_angle_beta [107.7795]
_cell_angle_gamma [101.5379]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiMnPHO5]
_chemical_formula_sum '[Li2 Mn2 P2 H2 O10]'
_cell_volume [181.0673]
_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 0.2518 0.6141 0.1757 1
Mn Mn1 1 0.0000 0.0000 0.0000 1
Mn Mn2 1 0.0000 0.0000 0.5000 1
P P3 2 0.3288 0.6274 0.7655 1
H H4 2 0.3607 0.0802 0.3440 1
O O5 2 0.1226 0.6438 0.8802 1
O O6 2 0.1568 0.9608 0.2766 1
O O7 2 0.2908 0.7745 0.6136 1
O O8 2 0.3120 0.3330 0.6601 1
O O9 2 0.3570 0.2564 0.0674 1
]
|
Ricci_MP
|
LiMnPHO5
|
13.8936
|
mp-25002
|
0
|
472257530709341.8
|
data_[Ti4Fe4O12]
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 [Pnma]
_cell_length_a [5.2911]
_cell_length_b [7.5404]
_cell_length_c [5.2328]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TiFeO3]
_chemical_formula_sum '[Ti4 Fe4 O12]'
_cell_volume [208.7716]
_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 0.0000 0.0000 0.5000 1
Fe Fe1 4 0.0396 0.2500 0.0080 1
O O2 8 0.1819 0.5567 0.1768 1
O O3 4 0.0568 0.7500 0.6052 1
]
|
Ricci_MP
|
TiFeO3
|
14.6742
|
mp-505318
|
1
|
266467966563574.62
|
data_[V8Se12O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [15.4019]
_cell_length_b [6.4288]
_cell_length_c [9.4983]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.2449]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [V2Se3O11]
_chemical_formula_sum '[V8 Se12 O44]'
_cell_volume [938.9750]
_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 0.0880 0.5183 0.8568 1
V V1 4 0.3434 0.0493 0.1475 1
Se Se2 4 0.1160 0.0115 0.7840 1
Se Se3 4 0.3004 0.6336 0.9603 1
Se Se4 4 0.4476 0.1432 0.8648 1
O O5 4 0.0375 0.0113 0.6410 1
O O6 4 0.0777 0.6836 0.3899 1
O O7 4 0.0856 0.2177 0.8865 1
O O8 4 0.1105 0.5265 0.6948 1
O O9 4 0.1966 0.5239 0.9637 1
O O10 4 0.2764 0.6091 0.5043 1
O O11 4 0.2764 0.2249 0.1985 1
O O12 4 0.3126 0.6754 0.7817 1
O O13 4 0.3864 0.2293 0.0043 1
O O14 4 0.4408 0.1157 0.2736 1
O O15 4 0.4480 0.6668 0.5676 1
]
|
Ricci_MP
|
V2Se3O11
|
14.4256
|
mp-782698
|
1
|
166702188547071.9
|
data_[Li4Ti2Mn2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [4.0985]
_cell_length_b [4.0985]
_cell_length_c [9.4262]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [Li2TiMnO4]
_chemical_formula_sum '[Li4 Ti2 Mn2 O8]'
_cell_volume [158.3412]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1
Li Li1 2 0.0000 0.5000 0.7500 1
Ti Ti2 2 0.0000 0.5000 0.2500 1
Mn Mn3 2 0.0000 0.0000 0.5000 1
O O4 4 0.0000 0.0000 0.2513 1
O O5 4 0.0000 0.5000 0.0442 1
]
|
Ricci_MP
|
Li2TiMnO4
|
14.2219
|
mp-769640
|
0
|
192154317447161.88
|
data_[V4Cr4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1093]
_cell_length_b [5.5097]
_cell_length_c [8.8598]
_cell_angle_alpha [74.4080]
_cell_angle_beta [89.8600]
_cell_angle_gamma [62.4157]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [VCrO3]
_chemical_formula_sum '[V4 Cr4 O12]'
_cell_volume [210.7372]
_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 1 0.2770 0.4482 0.4280 1
V V1 1 0.7232 0.5542 0.5751 1
V V2 1 0.7752 0.4468 0.9234 1
V V3 1 0.9745 0.0532 0.3238 1
Cr Cr4 1 0.0245 0.9535 0.6752 1
Cr Cr5 1 0.2252 0.5492 0.0744 1
Cr Cr6 1 0.4779 0.0443 0.8271 1
Cr Cr7 1 0.5228 0.9526 0.1736 1
O O8 1 0.1809 0.2471 0.6271 1
O O9 1 0.2226 0.2515 0.2750 1
O O10 1 0.2255 0.2478 0.9739 1
O O11 1 0.2767 0.7482 0.2240 1
O O12 1 0.2773 0.7525 0.5279 1
O O13 1 0.3208 0.7507 0.8744 1
O O14 1 0.6737 0.2516 0.1231 1
O O15 1 0.7237 0.2465 0.7768 1
O O16 1 0.7249 0.2482 0.4738 1
O O17 1 0.7756 0.7490 0.0268 1
O O18 1 0.7771 0.7523 0.7228 1
O O19 1 0.8209 0.7526 0.3738 1
]
|
Ricci_MP
|
VCrO3
|
14.2837
|
mp-780544
|
1
|
1104230931245342.0
|
data_[Li2Mn6Cr2O16]
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
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.1499]
_cell_length_b [5.8410]
_cell_length_c [6.1221]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.6592]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiMn3CrO8]
_chemical_formula_sum '[Li2 Mn6 Cr2 O16]'
_cell_volume [302.1029]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.5000 1
Mn Mn1 4 0.2500 0.2500 0.0000 1
Mn Mn2 2 0.0000 0.5000 0.0000 1
Cr Cr3 2 0.0000 0.0000 0.0000 1
O O4 8 0.0213 0.2536 0.8052 1
O O5 4 0.2345 0.0000 0.1895 1
O O6 4 0.2355 0.5000 0.1988 1
]
|
Ricci_MP
|
LiMn3CrO8
|
15.0431
|
mp-2092
|
1
|
2979271976258455.5
|
data_[Ce1Pd3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.1682]
_cell_length_b [4.1682]
_cell_length_c [4.1682]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [CePd3]
_chemical_formula_sum '[Ce1 Pd3]'
_cell_volume [72.4169]
_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
[
Ce Ce0 1 0.0000 0.0000 0.0000 1
Pd Pd1 3 0.0000 0.5000 0.5000 1
]
|
Ricci_MP
|
CePd3
|
15.4741
|
mp-17030
|
0
|
112992047243861.08
|
data_[Rb6Mo36Se42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mo 2.1600 1.4500 0.7750
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [9.7567]
_cell_length_b [9.7567]
_cell_length_c [24.8764]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [RbMo6Se7]
_chemical_formula_sum '[Rb6 Mo36 Se42]'
_cell_volume [2050.8089]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 6 0.0000 0.0000 0.1314 1
Mo Mo1 18 0.0158 0.8493 0.5447 1
Mo Mo2 18 0.0219 0.8542 0.3618 1
Se Se3 18 0.0054 0.6282 0.2970 1
Se Se4 18 0.0098 0.6354 0.1193 1
Se Se5 6 0.0000 0.0000 0.2804 1
]
|
Ricci_MP
|
RbMo6Se7
|
14.053
|
mp-15077
|
1
|
412893383501384.25
|
data_[Ag28As4S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [10.6473]
_cell_length_b [10.6473]
_cell_length_c [10.6473]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Ag7AsS6]
_chemical_formula_sum '[Ag28 As4 S24]'
_cell_volume [1207.0376]
_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 12 0.0113 0.8509 0.6770 1
Ag Ag1 12 0.0280 0.2660 0.2435 1
Ag Ag2 4 0.1027 0.6027 0.8973 1
As As3 4 0.0045 0.0045 0.0045 1
S S4 12 0.1160 0.1305 0.8823 1
S S5 4 0.0281 0.9719 0.4719 1
S S6 4 0.1167 0.3833 0.6167 1
S S7 4 0.2346 0.7346 0.7654 1
]
|
Ricci_MP
|
Ag7AsS6
|
14.6158
|
mp-771571
|
0
|
65870668860206.02
|
data_[Li8Fe16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [5.8544]
_cell_length_b [10.1651]
_cell_length_c [9.5030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Li(FeO2)2]
_chemical_formula_sum '[Li8 Fe16 O32]'
_cell_volume [565.5276]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.1688 0.3935 1
Li Li1 4 0.0000 0.4993 0.9965 1
Fe Fe2 8 0.2451 0.0851 0.7141 1
Fe Fe3 4 0.0000 0.1617 0.9904 1
Fe Fe4 4 0.0000 0.3310 0.7153 1
O O5 8 0.2271 0.2324 0.8395 1
O O6 8 0.2500 0.0729 0.1013 1
O O7 4 0.0000 0.0166 0.8310 1
O O8 4 0.0000 0.1616 0.6069 1
O O9 4 0.0000 0.3356 0.1029 1
O O10 4 0.0000 0.4946 0.3094 1
]
|
Ricci_MP
|
Li(FeO2)2
|
13.8187
|
mp-972895
|
1
|
218751116141770.4
|
data_[Sc2Au6]
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
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.9582]
_cell_length_b [5.9582]
_cell_length_c [4.8454]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [ScAu3]
_chemical_formula_sum '[Sc2 Au6]'
_cell_volume [148.9656]
_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 0.3333 0.6667 0.7500 1
Au Au1 6 0.1674 0.3348 0.2500 1
]
|
Ricci_MP
|
ScAu3
|
14.34
|
mp-23674
|
0
|
205085201125642.62
|
data_[Na4H16Br4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6437]
_cell_length_b [10.4712]
_cell_length_c [6.8005]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.4460]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaH4BrO2]
_chemical_formula_sum '[Na4 H16 Br4 O8]'
_cell_volume [434.0325]
_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 0.0131 0.6677 0.9567 1
H H1 4 0.2254 0.0979 0.2772 1
H H2 4 0.2348 0.5375 0.3652 1
H H3 4 0.3585 0.2104 0.4154 1
H H4 4 0.3648 0.0158 0.7350 1
Br Br5 4 0.2993 0.6146 0.7102 1
O O6 4 0.2085 0.1858 0.3221 1
O O7 4 0.2166 0.5107 0.2197 1
]
|
Ricci_MP
|
NaH4BrO2
|
14.3119
|
mp-23929
|
1
|
348862692587452.94
|
data_[Zn4H32N8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.3879]
_cell_length_b [27.3236]
_cell_length_c [6.2383]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.0439]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnH8(NO5)2]
_chemical_formula_sum '[Zn4 H32 N8 O40]'
_cell_volume [786.8529]
_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 0.3104 0.1251 0.2832 1
H H1 4 0.1743 0.6688 0.0762 1
H H2 4 0.2481 0.6088 0.7703 1
H H3 4 0.2594 0.1293 0.7012 1
H H4 4 0.2933 0.0591 0.9332 1
H H5 4 0.3148 0.5538 0.8810 1
H H6 4 0.3510 0.1807 0.6524 1
H H7 4 0.4035 0.7125 0.1688 1
H H8 4 0.4086 0.5862 0.4186 1
N N9 4 0.0024 0.0253 0.2376 1
N N10 4 0.1181 0.7046 0.5080 1
O O11 4 0.0353 0.5724 0.2910 1
O O12 4 0.0665 0.6583 0.5171 1
O O13 4 0.0681 0.2310 0.1586 1
O O14 4 0.1994 0.0001 0.7787 1
O O15 4 0.2134 0.1531 0.5650 1
O O16 4 0.2375 0.0076 0.2777 1
O O17 4 0.3350 0.5891 0.9242 1
O O18 4 0.3634 0.7210 0.6739 1
O O19 4 0.3782 0.0920 0.9957 1
O O20 4 0.3838 0.6766 0.1761 1
]
|
Ricci_MP
|
ZnH8(NO5)2
|
14.5427
|
mp-554793
|
0
|
319216337022914.94
|
data_[Y4H28C16O44]
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
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/n]
_cell_length_a [8.8116]
_cell_length_b [8.8116]
_cell_length_c [12.8119]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [86]
_chemical_formula_structural [YH7C4O11]
_chemical_formula_sum '[Y4 H28 C16 O44]'
_cell_volume [994.7743]
_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
[
Y Y0 4 0.0000 0.5000 0.4594 1
H H1 8 0.0019 0.4104 0.2237 1
H H2 8 0.0073 0.1948 0.6713 1
H H3 8 0.0735 0.8210 0.7869 1
H H4 4 0.0000 0.0000 0.2771 1
C C5 8 0.2042 0.2263 0.0529 1
C C6 8 0.2167 0.2260 0.5496 1
O O7 8 0.0527 0.8734 0.7184 1
O O8 8 0.0869 0.2992 0.0789 1
O O9 8 0.0916 0.2913 0.5714 1
O O10 8 0.1170 0.7355 0.8969 1
O O11 8 0.1247 0.7201 0.3965 1
O O12 4 0.0000 0.5000 0.2687 1
]
|
Ricci_MP
|
YH7C4O11
|
14.5041
|
mp-2564
|
1
|
68886054724185.79
|
data_[Sr1Mg1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.1958]
_cell_length_b [4.1958]
_cell_length_c [4.1958]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [SrMg]
_chemical_formula_sum '[Sr1 Mg1]'
_cell_volume [73.8651]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.5000 0.5000 0.5000 1
Mg Mg1 1 0.0000 0.0000 0.0000 1
]
|
Ricci_MP
|
SrMg
|
13.8381
|
mp-10348
|
1
|
71217707485516.25
|
data_[La3Sc9B12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Sc 1.3600 1.6000 0.8850
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [9.9015]
_cell_length_b [9.9015]
_cell_length_c [8.0590]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [LaSc3(BO3)4]
_chemical_formula_sum '[La3 Sc9 B12 O36]'
_cell_volume [684.2423]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 3 0.0000 0.0000 0.5000 1
Sc Sc1 9 0.0000 0.5481 0.5000 1
B B2 9 0.0000 0.4501 0.0000 1
B B3 3 0.0000 0.0000 0.0000 1
O O4 18 0.0199 0.2120 0.6822 1
O O5 9 0.0000 0.5903 0.0000 1
O O6 9 0.0000 0.8596 0.0000 1
]
|
Ricci_MP
|
LaSc3(BO3)4
|
13.8526
|
mp-645663
|
0
|
342313065351817.94
|
data_[Te4Mo6Se14Br20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
Se 2.5500 1.1500 1.0133
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.6526]
_cell_length_b [11.5106]
_cell_length_c [12.8621]
_cell_angle_alpha [84.6901]
_cell_angle_beta [85.4642]
_cell_angle_gamma [76.6061]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Te2Mo3Se7Br10]
_chemical_formula_sum '[Te4 Mo6 Se14 Br20]'
_cell_volume [1524.9333]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 2 0.1304 0.5499 0.3688 1
Te Te1 2 0.1559 0.6771 0.7886 1
Mo Mo2 2 0.2091 0.9081 0.7779 1
Mo Mo3 2 0.3955 0.9940 0.8657 1
Mo Mo4 2 0.3957 0.9933 0.6489 1
Se Se5 2 0.1516 0.0800 0.8982 1
Se Se6 2 0.1516 0.0776 0.6353 1
Se Se7 2 0.2289 0.8897 0.9803 1
Se Se8 2 0.2297 0.8872 0.5738 1
Se Se9 2 0.3809 0.1838 0.7422 1
Se Se10 2 0.4170 0.9503 0.2599 1
Se Se11 2 0.4420 0.8079 0.7700 1
Br Br12 2 0.0214 0.3425 0.4514 1
Br Br13 2 0.0403 0.1043 0.2116 1
Br Br14 2 0.0948 0.3244 0.7549 1
Br Br15 2 0.0959 0.6309 0.9797 1
Br Br16 2 0.2218 0.7357 0.3012 1
Br Br17 2 0.2354 0.4216 0.2165 1
Br Br18 2 0.3249 0.4790 0.4838 1
Br Br19 2 0.3734 0.5195 0.7921 1
Br Br20 2 0.4197 0.1386 0.4720 1
Br Br21 2 0.4204 0.1399 0.0154 1
]
|
Ricci_MP
|
Te2Mo3Se7Br10
|
14.5344
|
mp-774365
|
1
|
383480413372378.2
|
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 [P-1]
_cell_length_a [6.5041]
_cell_length_b [8.0051]
_cell_length_c [8.9565]
_cell_angle_alpha [106.3503]
_cell_angle_beta [91.0607]
_cell_angle_gamma [101.2728]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiMn2F5]
_chemical_formula_sum '[Li4 Mn8 F20]'
_cell_volume [437.4987]
_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 0.2139 0.7885 0.5540 1
Li Li1 2 0.3182 0.2152 0.1592 1
Mn Mn2 2 0.0335 0.1519 0.7866 1
Mn Mn3 2 0.1398 0.6133 0.8803 1
Mn Mn4 2 0.3252 0.3799 0.5672 1
Mn Mn5 2 0.4579 0.8137 0.2063 1
F F6 2 0.0311 0.2064 0.5636 1
F F7 2 0.0658 0.2134 0.0406 1
F F8 2 0.1335 0.6197 0.1306 1
F F9 2 0.1665 0.5987 0.6483 1
F F10 2 0.2565 0.9952 0.7325 1
F F11 2 0.2657 0.0053 0.2322 1
F F12 2 0.3089 0.3758 0.8161 1
F F13 2 0.3912 0.4023 0.3486 1
F F14 2 0.4454 0.7681 0.9644 1
F F15 2 0.4481 0.7816 0.4284 1
]
|
Ricci_MP
|
LiMn2F5
|
14.5837
|
mp-758587
|
1
|
727784760289322.1
|
data_[Li8Cu4P4O16]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.6692]
_cell_length_b [6.2544]
_cell_length_c [5.0781]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Li2CuPO4]
_chemical_formula_sum '[Li8 Cu4 P4 O16]'
_cell_volume [338.8590]
_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 0.0931 0.5033 0.8231 1
Cu Cu1 4 0.1612 0.7500 0.3316 1
P P2 4 0.1572 0.2500 0.3300 1
O O3 8 0.0907 0.0474 0.2148 1
O O4 4 0.1485 0.2500 0.6350 1
O O5 4 0.2019 0.7500 0.7442 1
]
|
Ricci_MP
|
Li2CuPO4
|
14.862
|
mp-2645
|
1
|
619683528774501.1
|
data_[Yb1Ni5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [4.8126]
_cell_length_b [4.8126]
_cell_length_c [3.9384]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [YbNi5]
_chemical_formula_sum '[Yb1 Ni5]'
_cell_volume [78.9953]
_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
[
Yb Yb0 1 0.0000 0.0000 0.0000 1
Ni Ni1 3 0.0000 0.5000 0.5000 1
Ni Ni2 2 0.3333 0.6667 0.0000 1
]
|
Ricci_MP
|
YbNi5
|
14.7922
|
mp-646450
|
1
|
77176462142180.61
|
data_[Tb4Co4Sn4]
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
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.3942]
_cell_length_b [4.5810]
_cell_length_c [7.2905]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TbCoSn]
_chemical_formula_sum '[Tb4 Co4 Sn4]'
_cell_volume [246.9469]
_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 0.0264 0.7500 0.1995 1
Co Co1 4 0.1503 0.2500 0.4393 1
Sn Sn2 4 0.2021 0.7500 0.6077 1
]
|
Ricci_MP
|
TbCoSn
|
13.8875
|
mp-542593
|
1
|
220381717637034.25
|
data_[Nd8Ge16Ir8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ge 2.0100 1.2500 0.7700
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.3948]
_cell_length_b [9.0158]
_cell_length_c [16.3182]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [NdGe2Ir]
_chemical_formula_sum '[Nd8 Ge16 Ir8]'
_cell_volume [646.5639]
_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
[
Nd Nd0 4 0.0000 0.2601 0.0000 1
Nd Nd1 4 0.0000 0.5000 0.2064 1
Ge Ge2 8 0.0000 0.1541 0.8012 1
Ge Ge3 4 0.0000 0.0000 0.4225 1
Ge Ge4 4 0.0000 0.5000 0.4211 1
Ir Ir5 8 0.0000 0.2520 0.6464 1
]
|
Ricci_MP
|
NdGe2Ir
|
14.3432
|
mp-624190
|
0
|
1318731309052160.8
|
data_[Ge4Pb4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5399]
_cell_length_b [10.6652]
_cell_length_c [6.9596]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2453]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [GePbS3]
_chemical_formula_sum '[Ge4 Pb4 S12]'
_cell_volume [539.9573]
_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
[
Ge Ge0 4 0.1856 0.2088 0.5045 1
Pb Pb1 4 0.3775 0.5814 0.7268 1
S S2 4 0.0034 0.7204 0.3112 1
S S3 4 0.2690 0.0118 0.5788 1
S S4 4 0.4411 0.1786 0.0822 1
]
|
Ricci_MP
|
GePbS3
|
15.1202
|
mp-12905
|
1
|
459198738785383.75
|
data_[Ba6Cr2N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cr 1.6600 1.4000 0.9400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [8.4319]
_cell_length_b [8.4319]
_cell_length_c [5.4993]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Ba3CrN3]
_chemical_formula_sum '[Ba6 Cr2 N6]'
_cell_volume [338.6022]
_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 6 0.0782 0.3626 0.7500 1
Cr Cr1 2 0.3333 0.6667 0.2500 1
N N2 6 0.1359 0.4550 0.2500 1
]
|
Ricci_MP
|
Ba3CrN3
|
14.662
|
mp-754822
|
0
|
624763882179503.1
|
data_[Li8Ti6Sn10O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.8122]
_cell_length_b [6.2027]
_cell_length_c [10.6994]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1158]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Ti3Sn5O16]
_chemical_formula_sum '[Li8 Ti6 Sn10 O32]'
_cell_volume [717.5493]
_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 0.0059 0.0000 0.4991 1
Li Li1 2 0.0099 0.0000 0.0038 1
Li Li2 2 0.1644 0.5000 0.6098 1
Li Li3 2 0.3317 0.0000 0.1323 1
Ti Ti4 4 0.0854 0.2560 0.2842 1
Ti Ti5 2 0.1740 0.0000 0.7782 1
Sn Sn6 4 0.4178 0.2500 0.7798 1
Sn Sn7 2 0.1621 0.5000 0.9917 1
Sn Sn8 2 0.3301 0.0000 0.4894 1
Sn Sn9 2 0.3337 0.5000 0.2833 1
O O10 4 0.0789 0.2201 0.8878 1
O O11 4 0.2373 0.2578 0.1892 1
O O12 4 0.2475 0.2280 0.6813 1
O O13 4 0.4294 0.2743 0.3904 1
O O14 2 0.0039 0.0000 0.1838 1
O O15 2 0.0046 0.0000 0.6778 1
O O16 2 0.0123 0.5000 0.1918 1
O O17 2 0.1453 0.0000 0.3850 1
O O18 2 0.1586 0.5000 0.3890 1
O O19 2 0.3284 0.0000 0.8865 1
O O20 2 0.3504 0.5000 0.8904 1
O O21 2 0.4900 0.0000 0.6753 1
]
|
Ricci_MP
|
Li4Ti3Sn5O16
|
14.7957
|
mp-774371
|
1
|
314190598576505.3
|
data_[Li4Mn3F10]
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 [P-1]
_cell_length_a [5.1963]
_cell_length_b [5.5064]
_cell_length_c [7.7413]
_cell_angle_alpha [71.2474]
_cell_angle_beta [74.3147]
_cell_angle_gamma [78.0647]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li4Mn3F10]
_chemical_formula_sum '[Li4 Mn3 F10]'
_cell_volume [200.1772]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0087 0.2960 0.6522 1
Li Li1 2 0.4923 0.3619 0.7961 1
Mn Mn2 2 0.1779 0.2414 0.1443 1
Mn Mn3 1 0.5000 0.0000 0.5000 1
F F4 2 0.1059 0.4035 0.8442 1
F F5 2 0.1712 0.9441 0.7321 1
F F6 2 0.2469 0.3619 0.3897 1
F F7 2 0.3010 0.8500 0.3594 1
F F8 1 0.5000 0.0000 0.0000 1
F F9 1 0.5000 0.5000 0.0000 1
]
|
Ricci_MP
|
Li4Mn3F10
|
14.4972
|
mp-572596
|
0
|
1208572902499433.0
|
data_[Tl4In12S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
In 1.7800 1.5500 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [20.6274]
_cell_length_b [3.8931]
_cell_length_c [13.0379]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.2482]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TlIn3S5]
_chemical_formula_sum '[Tl4 In12 S20]'
_cell_volume [895.1019]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.2390 0.0000 0.8045 1
In In1 4 0.0472 0.5000 0.8055 1
In In2 4 0.1629 0.5000 0.4017 1
In In3 2 0.0000 0.0000 0.0000 1
In In4 2 0.0000 0.0000 0.5000 1
S S5 4 0.0638 0.5000 0.1558 1
S S6 4 0.0713 0.0000 0.3864 1
S S7 4 0.0884 0.5000 0.6557 1
S S8 4 0.1146 0.0000 0.9497 1
S S9 4 0.2394 0.0000 0.3709 1
]
|
Ricci_MP
|
TlIn3S5
|
15.0823
|
mp-976349
|
1
|
848051406080582.9
|
data_[Lu4H8Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.6262]
_cell_length_b [3.5042]
_cell_length_c [6.2067]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LuH2ClO2]
_chemical_formula_sum '[Lu4 H8 Cl4 O8]'
_cell_volume [274.6160]
_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
[
Lu Lu0 4 0.0511 0.2500 0.2494 1
H H1 4 0.1212 0.2500 0.6858 1
H H2 4 0.1547 0.7500 0.9541 1
Cl Cl3 4 0.2121 0.7500 0.3837 1
O O4 4 0.0481 0.2500 0.6293 1
O O5 4 0.0803 0.7500 0.0015 1
]
|
Ricci_MP
|
LuH2ClO2
|
14.9284
|
mp-560873
|
1
|
1831401200304706.8
|
data_[Pr6Nb2Cl12O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Nb 1.6000 1.4500 0.8200
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [12.9455]
_cell_length_b [12.9455]
_cell_length_c [3.9964]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Pr3Nb(Cl3O2)2]
_chemical_formula_sum '[Pr6 Nb2 Cl12 O8]'
_cell_volume [580.0203]
_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
[
Pr Pr0 6 0.1144 0.7190 0.7500 1
Nb Nb1 2 0.3333 0.6667 0.2500 1
Cl Cl2 6 0.0699 0.4419 0.7500 1
Cl Cl3 6 0.1040 0.2482 0.2500 1
O O4 6 0.1999 0.6925 0.2500 1
O O5 2 0.3333 0.6667 0.7500 1
]
|
Ricci_MP
|
Pr3Nb(Cl3O2)2
|
15.2628
|
mp-863367
|
0
|
279734469278623.56
|
data_[K12Bi12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.2057]
_cell_length_b [10.2892]
_cell_length_c [10.1850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.0686]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KBiO3]
_chemical_formula_sum '[K12 Bi12 O36]'
_cell_volume [1069.6285]
_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 0.1539 0.1659 0.3089 1
K K1 4 0.2500 0.2500 0.0000 1
Bi Bi2 4 0.0000 0.3411 0.5000 1
Bi Bi3 4 0.0001 0.5000 0.8403 1
Bi Bi4 4 0.1590 0.0000 0.6609 1
O O5 8 0.0026 0.3354 0.2892 1
O O6 8 0.1643 0.2125 0.6601 1
O O7 4 0.0000 0.3604 0.0000 1
O O8 4 0.0054 0.0000 0.3645 1
O O9 4 0.1400 0.5000 0.6361 1
O O10 4 0.2128 0.5000 0.3799 1
O O11 4 0.2141 0.5000 0.0492 1
]
|
Ricci_MP
|
KBiO3
|
14.4467
|
mp-19218
|
1
|
375825407178120.8
|
data_[Sr6Fe4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.5320]
_cell_length_b [4.0223]
_cell_length_c [21.2136]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Sr3Fe2O5]
_chemical_formula_sum '[Sr6 Fe4 O10]'
_cell_volume [301.3757]
_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 0.0000 0.0000 0.3116 1
Sr Sr1 2 0.0000 0.0000 0.5000 1
Fe Fe2 4 0.0000 0.0000 0.0969 1
O O3 4 0.0000 0.0000 0.1932 1
O O4 4 0.0000 0.5000 0.0962 1
O O5 2 0.0000 0.0000 0.0000 1
]
|
Ricci_MP
|
Sr3Fe2O5
|
14.575
|
mp-630227
|
0
|
1416440583080077.2
|
data_[C120]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.1287]
_cell_length_b [9.1709]
_cell_length_c [15.1708]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [C]
_chemical_formula_sum '[C120]'
_cell_volume [1270.0838]
_cell_formula_units_Z [120]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 16 0.0792 0.2516 0.1687 1
C C1 16 0.1291 0.3344 0.0951 1
C C2 16 0.1558 0.1272 0.1964 1
C C3 16 0.1674 0.3405 0.5773 1
C C4 16 0.2157 0.4196 0.3504 1
C C5 16 0.2497 0.2156 0.5486 1
C C6 8 0.0000 0.4129 0.9474 1
C C7 8 0.0762 0.0000 0.2253 1
C C8 8 0.0880 0.4117 0.5000 1
]
|
Ricci_MP
|
C
|
15.1512
|
mp-30477
|
1
|
410575738688374.7
|
data_[Li3Ca3Sn3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ca 1.0000 1.8000 1.1400
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.9299]
_cell_length_b [4.9299]
_cell_length_c [10.7789]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [LiCaSn]
_chemical_formula_sum '[Li3 Ca3 Sn3]'
_cell_volume [226.8722]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.3333 0.6667 0.1944 1
Li Li1 1 0.3333 0.6667 0.8014 1
Li Li2 1 0.6667 0.3333 0.4806 1
Ca Ca3 1 0.0000 0.0000 0.3285 1
Ca Ca4 1 0.0000 0.0000 0.6633 1
Ca Ca5 1 0.0000 0.0000 0.9961 1
Sn Sn6 1 0.3333 0.6667 0.4962 1
Sn Sn7 1 0.6667 0.3333 0.1482 1
Sn Sn8 1 0.6667 0.3333 0.8472 1
]
|
Ricci_MP
|
LiCaSn
|
14.6134
|
mp-25567
|
1
|
386985321268255.8
|
data_[Rb2Mn2H8Cl6O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6352]
_cell_length_b [7.3159]
_cell_length_c [8.9870]
_cell_angle_alpha [91.2631]
_cell_angle_beta [107.6042]
_cell_angle_gamma [112.1008]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [RbMnH4Cl3O2]
_chemical_formula_sum '[Rb2 Mn2 H8 Cl6 O4]'
_cell_volume [380.6820]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.2632 0.9429 0.1811 1
Mn Mn1 2 0.0003 0.6653 0.6682 1
H H2 2 0.2231 0.1783 0.5970 1
H H3 2 0.2463 0.5238 0.9349 1
H H4 2 0.3789 0.5514 0.8114 1
H H5 2 0.4120 0.2962 0.5214 1
Cl Cl6 2 0.2194 0.0265 0.8026 1
Cl Cl7 2 0.2463 0.7025 0.4900 1
Cl Cl8 2 0.2503 0.4208 0.1569 1
O O9 2 0.2455 0.2426 0.5039 1
O O10 2 0.2489 0.5682 0.8320 1
]
|
Ricci_MP
|
RbMnH4Cl3O2
|
14.5877
|
mp-631571
|
1
|
2481596717003.084
|
data_[Bi8Os4Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Os 2.2000 1.3000 0.6730
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.0627]
_cell_length_b [7.0627]
_cell_length_c [7.0627]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Bi2OsAu]
_chemical_formula_sum '[Bi8 Os4 Au4]'
_cell_volume [352.3045]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 8 0.2500 0.2500 0.2500 1
Os Os1 4 0.0000 0.0000 0.5000 1
Au Au2 4 0.0000 0.0000 0.0000 1
]
|
Ricci_MP
|
Bi2OsAu
|
12.3947
|
mp-777389
|
1
|
352309396918127.6
|
data_[Li2Fe2F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.0407]
_cell_length_b [5.8090]
_cell_length_c [5.5670]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.8052]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [LiFeF3]
_chemical_formula_sum '[Li2 Fe2 F6]'
_cell_volume [122.9414]
_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 0.1895 0.7500 0.5636 1
Fe Fe1 2 0.0183 0.2500 0.0029 1
F F2 4 0.1231 0.5080 0.2979 1
F F3 2 0.4597 0.7500 0.9365 1
]
|
Ricci_MP
|
LiFeF3
|
14.5469
|
mp-542844
|
0
|
1065300736732846.4
|
data_[V8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.0512]
_cell_length_b [4.7243]
_cell_length_c [5.3924]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.6452]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [V2O5]
_chemical_formula_sum '[V8 O20]'
_cell_volume [298.3441]
_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 8 0.1429 0.2403 0.7473 1
O O1 8 0.1100 0.4398 0.4824 1
O O2 8 0.2034 0.0702 0.1316 1
O O3 4 0.0000 0.1148 0.7500 1
]
|
Ricci_MP
|
V2O5
|
15.0275
|
mp-762657
|
1
|
677444482598698.1
|
data_[Li2Fe2P6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8058]
_cell_length_b [7.0736]
_cell_length_c [7.4067]
_cell_angle_alpha [84.0407]
_cell_angle_beta [77.1969]
_cell_angle_gamma [84.6776]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiFe(PO3)3]
_chemical_formula_sum '[Li2 Fe2 P6 O18]'
_cell_volume [344.9306]
_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 0.0713 0.2749 0.1299 1
Fe Fe1 2 0.4395 0.8538 0.8487 1
P P2 2 0.1519 0.7023 0.2229 1
P P3 2 0.2274 0.1519 0.5490 1
P P4 2 0.4160 0.3802 0.7777 1
O O5 2 0.0083 0.7795 0.4095 1
O O6 2 0.0649 0.5343 0.1737 1
O O7 2 0.1969 0.8666 0.0744 1
O O8 2 0.2591 0.9714 0.6676 1
O O9 2 0.2867 0.1510 0.3400 1
O O10 2 0.3330 0.3256 0.6046 1
O O11 2 0.3461 0.6443 0.3111 1
O O12 2 0.3579 0.5856 0.8042 1
O O13 2 0.3627 0.2313 0.9419 1
]
|
Ricci_MP
|
LiFe(PO3)3
|
14.8309
|
mp-698633
|
1
|
1227776904682864.8
|
data_[K12Sc4H24O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sc 1.3600 1.6000 0.8850
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.4801]
_cell_length_b [12.3954]
_cell_length_c [8.5611]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4577]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K3Sc(HO)6]
_chemical_formula_sum '[K12 Sc4 H24 O24]'
_cell_volume [1005.6927]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.1648 0.0766 0.8829 1
K K1 4 0.0000 0.3958 0.7500 1
Sc Sc2 4 0.2500 0.2500 0.5000 1
H H3 8 0.0218 0.2684 0.0158 1
H H4 8 0.0222 0.3885 0.2875 1
H H5 8 0.0341 0.1827 0.2288 1
O O6 8 0.0281 0.2214 0.5587 1
O O7 8 0.1976 0.4134 0.4900 1
O O8 8 0.2424 0.1190 0.3488 1
]
|
Ricci_MP
|
K3Sc(HO)6
|
15.0891
|
mp-632485
|
0
|
375265361737253.75
|
data_[Bi4Te4S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Te 2.1000 1.4000 1.2933
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.8723]
_cell_length_b [4.3772]
_cell_length_c [4.4793]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.4014]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Bi2Te2S]
_chemical_formula_sum '[Bi4 Te4 S2]'
_cell_volume [361.3899]
_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
[
Bi Bi0 4 0.1373 0.0000 0.1144 1
Te Te1 4 0.1760 0.5000 0.6622 1
S S2 2 0.0000 0.0000 0.0000 1
]
|
Ricci_MP
|
Bi2Te2S
|
14.5743
|
mp-698579
|
1
|
122883681753647.31
|
data_[Co20Te16Br8O48]
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
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [20.8086]
_cell_length_b [5.3338]
_cell_length_c [16.5581]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.4390]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Co5Te4(BrO6)2]
_chemical_formula_sum '[Co20 Te16 Br8 O48]'
_cell_volume [1515.6517]
_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 0.0086 0.2181 0.6189 1
Co Co1 8 0.0863 0.2167 0.4731 1
Co Co2 4 0.0000 0.2363 0.2500 1
Te Te3 8 0.1217 0.3156 0.1377 1
Te Te4 8 0.1414 0.2901 0.8767 1
Br Br5 8 0.2356 0.3294 0.5985 1
O O6 8 0.0397 0.1625 0.1423 1
O O7 8 0.0615 0.4931 0.3672 1
O O8 8 0.0682 0.3855 0.5686 1
O O9 8 0.0757 0.0090 0.8552 1
O O10 8 0.0931 0.1437 0.0201 1
O O11 8 0.1106 0.3405 0.7480 1
]
|
Ricci_MP
|
Co5Te4(BrO6)2
|
14.0895
|
mp-669384
|
0
|
220066985287004.4
|
data_[Cs4Na2Co2C12N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Na 0.9300 1.8000 1.1600
Co 1.8800 1.3500 0.7683
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5833]
_cell_length_b [7.6826]
_cell_length_c [13.2397]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.9579]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs2NaCo(CN)6]
_chemical_formula_sum '[Cs4 Na2 Co2 C12 N12]'
_cell_volume [632.1653]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.2423 0.0355 0.7500 1
Na Na1 2 0.5000 0.0000 0.5000 1
Co Co2 2 0.0000 0.0000 0.0000 1
C C3 4 0.1209 0.1988 0.9793 1
C C4 4 0.1837 0.6414 0.4831 1
C C5 4 0.2095 0.0058 0.1710 1
N N6 4 0.1946 0.1760 0.4652 1
N N7 4 0.2991 0.7290 0.4719 1
N N8 4 0.3420 0.0120 0.2779 1
]
|
Ricci_MP
|
Cs2NaCo(CN)6
|
14.3426
|
mp-19788
|
1
|
95733130927586.56
|
data_[Tb8Ge8Ru4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ge 2.0100 1.2500 0.7700
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.8607]
_cell_length_b [4.3048]
_cell_length_c [10.2640]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.5117]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tb2Ge2Ru]
_chemical_formula_sum '[Tb8 Ge8 Ru4]'
_cell_volume [421.6761]
_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 0.0020 0.5000 0.1737 1
Tb Tb1 4 0.1842 0.5000 0.6120 1
Ge Ge2 4 0.0105 0.0000 0.3750 1
Ge Ge3 4 0.1458 0.0000 0.0644 1
Ru Ru4 4 0.2286 0.0000 0.8721 1
]
|
Ricci_MP
|
Tb2Ge2Ru
|
13.9811
|
mp-25088
|
0
|
538398743152451.8
|
data_[Li4In4Mo8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
In 1.7800 1.5500 0.9400
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.6689]
_cell_length_b [11.7051]
_cell_length_c [5.0934]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.7606]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiIn(MoO4)2]
_chemical_formula_sum '[Li4 In4 Mo8 O32]'
_cell_volume [576.1797]
_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 0.4154 0.2500 1
In In1 4 0.0000 0.0918 0.7500 1
Mo Mo2 8 0.2320 0.3410 0.7500 1
O O3 8 0.1226 0.0647 0.1102 1
O O4 8 0.1241 0.4408 0.5934 1
O O5 8 0.1384 0.3064 0.0432 1
O O6 8 0.1476 0.1999 0.5678 1
]
|
Ricci_MP
|
LiIn(MoO4)2
|
14.7311
|
mp-781680
|
0
|
17829896786439.848
|
data_[Fe12O20F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.9936]
_cell_length_b [6.4135]
_cell_length_c [7.3658]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.8013]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Fe3O5F]
_chemical_formula_sum '[Fe12 O20 F4]'
_cell_volume [388.7270]
_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 0.1576 0.0000 0.6808 1
Fe Fe1 4 0.1678 0.0000 0.1560 1
Fe Fe2 2 0.0000 0.5000 0.0000 1
Fe Fe3 2 0.0000 0.5000 0.5000 1
O O4 8 0.1690 0.3071 0.1669 1
O O5 4 0.0000 0.1954 0.5000 1
O O6 4 0.0556 0.0000 0.8668 1
O O7 4 0.1031 0.5000 0.7884 1
F F8 4 0.2371 0.5000 0.5333 1
]
|
Ricci_MP
|
Fe3O5F
|
13.2511
|
mp-6310
|
0
|
855649756594178.1
|
data_[Ba18Y6B18O54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3cm]
_cell_length_a [9.5076]
_cell_length_b [9.5076]
_cell_length_c [18.1137]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [185]
_chemical_formula_structural [Ba3Y(BO3)3]
_chemical_formula_sum '[Ba18 Y6 B18 O54]'
_cell_volume [1418.0189]
_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
[
Ba Ba0 6 0.0000 0.3170 0.8693 1
Ba Ba1 6 0.0000 0.3487 0.6321 1
Ba Ba2 4 0.3333 0.6667 0.2781 1
Ba Ba3 2 0.0000 0.0000 0.2171 1
Y Y4 4 0.3333 0.6667 0.4977 1
Y Y5 2 0.0000 0.0000 0.0036 1
B B6 6 0.0000 0.3260 0.0751 1
B B7 6 0.0000 0.3326 0.2498 1
B B8 6 0.0000 0.3403 0.4211 1
O O9 12 0.1460 0.4718 0.0704 1
O O10 12 0.1466 0.4858 0.4157 1
O O11 12 0.1469 0.3327 0.2503 1
O O12 6 0.0000 0.1811 0.0851 1
O O13 6 0.0000 0.1946 0.4309 1
O O14 6 0.0000 0.4795 0.2496 1
]
|
Ricci_MP
|
Ba3Y(BO3)3
|
14.9323
|
mp-16060
|
0
|
860235597689440.0
|
data_[Ag4Au4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Au 2.5400 1.3500 1.0700
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [5.8767]
_cell_length_b [5.8767]
_cell_length_c [10.9648]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [AgAuF4]
_chemical_formula_sum '[Ag4 Au4 F16]'
_cell_volume [378.6769]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.0000 0.0000 0.2500 1
Au Au1 4 0.0000 0.5000 0.0000 1
F F2 16 0.1699 0.3301 0.3723 1
]
|
Ricci_MP
|
AgAuF4
|
14.9346
|
mp-770867
|
1
|
647914734756501.1
|
data_[Li8V4B4O16]
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
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7157]
_cell_length_b [5.1738]
_cell_length_c [10.6889]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.2095]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2VBO4]
_chemical_formula_sum '[Li8 V4 B4 O16]'
_cell_volume [368.4584]
_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 0.1080 0.1477 0.2950 1
Li Li1 4 0.2096 0.1775 0.5755 1
V V2 4 0.4904 0.6319 0.6467 1
B B3 4 0.1924 0.6865 0.4390 1
O O4 4 0.0505 0.7038 0.8542 1
O O5 4 0.2556 0.0754 0.9308 1
O O6 4 0.2852 0.6738 0.0422 1
O O7 4 0.3789 0.1556 0.2206 1
]
|
Ricci_MP
|
Li2VBO4
|
14.8115
|
mp-868378
|
0
|
448980028717817.44
|
data_[Li4Ni16P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.5545]
_cell_length_b [12.5719]
_cell_length_c [6.5122]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.2968]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiNi4(PO4)3]
_chemical_formula_sum '[Li4 Ni16 P12 O48]'
_cell_volume [862.1897]
_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 0.0006 0.2500 1
Ni Ni1 8 0.2122 0.1588 0.1230 1
Ni Ni2 4 0.0000 0.2625 0.2500 1
Ni Ni3 4 0.0000 0.4950 0.7500 1
P P4 8 0.2273 0.1105 0.6207 1
P P5 4 0.0000 0.2906 0.7500 1
O O6 8 0.0350 0.2227 0.9636 1
O O7 8 0.1028 0.3747 0.7573 1
O O8 8 0.1271 0.3972 0.3286 1
O O9 8 0.1589 0.1660 0.3878 1
O O10 8 0.1591 0.0021 0.6006 1
O O11 8 0.2198 0.1794 0.8111 1
]
|
Ricci_MP
|
LiNi4(PO4)3
|
14.6522
|
mp-540707
|
0
|
714234526633959.8
|
data_[Cs4Sn2Ge6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sn 1.9600 1.4500 0.8300
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [7.4059]
_cell_length_b [7.4059]
_cell_length_c [10.6280]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Cs2Sn(GeO3)3]
_chemical_formula_sum '[Cs4 Sn2 Ge6 O18]'
_cell_volume [504.8256]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.3333 0.6667 0.0601 1
Sn Sn1 2 0.0000 0.0000 0.0000 1
Ge Ge2 6 0.1408 0.3743 0.7500 1
O O3 12 0.0289 0.2472 0.6088 1
O O4 6 0.0747 0.5806 0.7500 1
]
|
Ricci_MP
|
Cs2Sn(GeO3)3
|
14.8538
|
mp-34296
|
1
|
695101348046512.6
|
data_[Zn4Fe8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [6.0028]
_cell_length_b [6.0144]
_cell_length_c [8.5813]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Zn(FeO2)2]
_chemical_formula_sum '[Zn4 Fe8 O16]'
_cell_volume [309.8106]
_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 0.2500 0.2500 0.7500 1
Fe Fe1 4 0.0000 0.0000 0.5000 1
Fe Fe2 4 0.0000 0.2500 0.1306 1
O O3 8 0.0000 0.0058 0.7366 1
O O4 8 0.2349 0.2500 0.4982 1
]
|
Ricci_MP
|
Zn(FeO2)2
|
14.842
|
mp-3680
|
1
|
61952156855705.59
|
data_[Er8Fe56B4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Fe 1.8300 1.4000 0.8525
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [8.7170]
_cell_length_b [8.7170]
_cell_length_c [11.8464]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Er2Fe14B]
_chemical_formula_sum '[Er8 Fe56 B4]'
_cell_volume [900.1505]
_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 4 0.1436 0.1436 0.0000 1
Er Er1 4 0.2333 0.2333 0.5000 1
Fe Fe2 16 0.0372 0.6415 0.1743 1
Fe Fe3 16 0.0660 0.7244 0.3741 1
Fe Fe4 8 0.0971 0.9029 0.1994 1
Fe Fe5 8 0.1830 0.1830 0.2541 1
Fe Fe6 4 0.0000 0.0000 0.3840 1
Fe Fe7 4 0.0000 0.5000 0.0000 1
B B8 4 0.1249 0.8751 0.5000 1
]
|
Ricci_MP
|
Er2Fe14B
|
13.7921
|
mp-22248
|
0
|
25602830049473.848
|
data_[Eu4B12O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.9128]
_cell_length_b [8.1999]
_cell_length_c [6.4581]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.1943]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Eu(BO2)3]
_chemical_formula_sum '[Eu4 B12 O24]'
_cell_volume [418.1639]
_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
[
Eu Eu0 4 0.0000 0.2052 0.2500 1
B B1 8 0.2271 0.4325 0.0847 1
B B2 4 0.0000 0.2224 0.7500 1
O O3 8 0.1012 0.3155 0.9910 1
O O4 8 0.1050 0.1148 0.7127 1
O O5 8 0.2033 0.4127 0.5034 1
]
|
Ricci_MP
|
Eu(BO2)3
|
13.4083
|
mp-555932
|
0
|
110343078598118.42
|
data_[Rb4Er12F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Er 1.2400 1.7500 1.0300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [8.2121]
_cell_length_b [8.2121]
_cell_length_c [13.4105]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [RbEr3F10]
_chemical_formula_sum '[Rb4 Er12 F40]'
_cell_volume [783.2272]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.0000 0.0000 0.4996 1
Rb Rb1 2 0.3333 0.6667 0.7586 1
Er Er2 6 0.0111 0.5056 0.0128 1
Er Er3 6 0.1743 0.3487 0.2526 1
F F4 12 0.0061 0.3411 0.3827 1
F F5 6 0.0406 0.5203 0.1870 1
F F6 6 0.1098 0.2196 0.7226 1
F F7 6 0.1842 0.3684 0.0770 1
F F8 6 0.2229 0.4459 0.5493 1
F F9 2 0.3333 0.6667 0.2992 1
F F10 2 0.3333 0.6667 0.9691 1
]
|
Ricci_MP
|
RbEr3F10
|
14.0427
|
mp-22461
|
0
|
117529482660058.2
|
data_[Fe3Sn1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.8185]
_cell_length_b [3.8185]
_cell_length_c [3.8185]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Fe3Sn]
_chemical_formula_sum '[Fe3 Sn1]'
_cell_volume [55.6782]
_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 3 0.0000 0.5000 0.5000 1
Sn Sn1 1 0.0000 0.0000 0.0000 1
]
|
Ricci_MP
|
Fe3Sn
|
14.0701
|
mp-764720
|
0
|
26774320677092.09
|
data_[Li2Fe4B4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2450]
_cell_length_b [5.2797]
_cell_length_c [10.1359]
_cell_angle_alpha [91.3710]
_cell_angle_beta [90.0431]
_cell_angle_gamma [119.5776]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiFe2(BO3)2]
_chemical_formula_sum '[Li2 Fe4 B4 O12]'
_cell_volume [244.0118]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.3312 0.3486 0.8435 1
Li Li1 1 0.6646 0.6606 0.1219 1
Fe Fe2 1 0.0030 0.3272 0.1205 1
Fe Fe3 1 0.3228 0.9794 0.6211 1
Fe Fe4 1 0.6681 0.0120 0.3679 1
Fe Fe5 1 0.9935 0.6791 0.8731 1
B B6 1 0.3327 0.9978 0.1205 1
B B7 1 0.6680 0.0059 0.8709 1
B B8 1 0.9914 0.3255 0.6237 1
B B9 1 0.9979 0.6670 0.3677 1
O O10 1 0.0141 0.5908 0.6605 1
O O11 1 0.0769 0.7402 0.0846 1
O O12 1 0.2176 0.2732 0.6467 1
O O13 1 0.2640 0.8858 0.4236 1
O O14 1 0.3529 0.2647 0.1095 1
O O15 1 0.4254 0.0232 0.8209 1
O O16 1 0.5755 0.9767 0.1674 1
O O17 1 0.6449 0.7373 0.8871 1
O O18 1 0.7275 0.1079 0.5669 1
O O19 1 0.7724 0.7193 0.3455 1
O O20 1 0.9247 0.2600 0.9052 1
O O21 1 0.9785 0.4029 0.3321 1
]
|
Ricci_MP
|
LiFe2(BO3)2
|
13.4277
|
mp-764224
|
1
|
358940703361104.44
|
data_[Li4V4O10F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.6365]
_cell_length_b [5.9897]
_cell_length_c [10.1319]
_cell_angle_alpha [75.5293]
_cell_angle_beta [88.9984]
_cell_angle_gamma [68.1312]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2V2O5F2]
_chemical_formula_sum '[Li4 V4 O10 F4]'
_cell_volume [306.2885]
_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 0.0765 0.1893 0.6050 1
Li Li1 2 0.1172 0.7315 0.0844 1
V V2 2 0.3997 0.2426 0.9061 1
V V3 2 0.4692 0.3934 0.3947 1
O O4 2 0.2326 0.2959 0.4318 1
O O5 2 0.2573 0.4581 0.9861 1
O O6 2 0.2961 0.9704 0.9949 1
O O7 2 0.3073 0.6947 0.4615 1
O O8 2 0.4329 0.6199 0.2242 1
F F9 2 0.1263 0.2974 0.7738 1
F F10 2 0.3125 0.8594 0.6791 1
]
|
Ricci_MP
|
Li2V2O5F2
|
14.555
|
mp-592
|
0
|
113179544598384.2
|
data_[Ti1Ru1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.0855]
_cell_length_b [3.0855]
_cell_length_c [3.0855]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [TiRu]
_chemical_formula_sum '[Ti1 Ru1]'
_cell_volume [29.3744]
_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
[
Ti Ti0 1 0.0000 0.0000 0.0000 1
Ru Ru1 1 0.5000 0.5000 0.5000 1
]
|
Ricci_MP
|
TiRu
|
14.0538
|
mp-9631
|
1
|
871575203279193.6
|
data_[Al2Ag2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [2.9187]
_cell_length_b [2.9187]
_cell_length_c [12.3947]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [AlAgO2]
_chemical_formula_sum '[Al2 Ag2 O4]'
_cell_volume [91.4447]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 2 0.0000 0.0000 0.0000 1
Ag Ag1 2 0.3333 0.6667 0.2500 1
O O2 4 0.3333 0.6667 0.4226 1
]
|
Ricci_MP
|
AlAgO2
|
14.9403
|
mp-770849
|
1
|
75446144911444.77
|
data_[V4Cr4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1181]
_cell_length_b [5.5004]
_cell_length_c [8.8292]
_cell_angle_alpha [74.5044]
_cell_angle_beta [89.9394]
_cell_angle_gamma [62.3429]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [VCrO3]
_chemical_formula_sum '[V4 Cr4 O12]'
_cell_volume [209.9419]
_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 1 0.2192 0.5540 0.0753 1
V V1 1 0.2774 0.4455 0.4264 1
V V2 1 0.5223 0.9492 0.1736 1
V V3 1 0.7261 0.5524 0.5745 1
Cr Cr4 1 0.0241 0.9536 0.6755 1
Cr Cr5 1 0.4772 0.0465 0.8261 1
Cr Cr6 1 0.7730 0.4520 0.9243 1
Cr Cr7 1 0.9761 0.0460 0.3246 1
O O8 1 0.0285 0.2493 0.7761 1
O O9 1 0.0291 0.2466 0.4731 1
O O10 1 0.0669 0.2509 0.1243 1
O O11 1 0.4272 0.7518 0.3738 1
O O12 1 0.4729 0.7522 0.7234 1
O O13 1 0.4759 0.7498 0.0254 1
O O14 1 0.5245 0.2528 0.9739 1
O O15 1 0.5286 0.2478 0.2771 1
O O16 1 0.5751 0.2472 0.6268 1
O O17 1 0.9270 0.7507 0.8748 1
O O18 1 0.9742 0.7504 0.2239 1
O O19 1 0.9745 0.7514 0.5272 1
]
|
Ricci_MP
|
VCrO3
|
13.8776
|
mp-561118
|
0
|
1223335926880496.5
|
data_[Zn8S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [3.8534]
_cell_length_b [3.8534]
_cell_length_c [25.1896]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [ZnS]
_chemical_formula_sum '[Zn8 S8]'
_cell_volume [323.9230]
_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
[
Zn Zn0 2 0.0000 0.0000 0.0000 1
Zn Zn1 2 0.3333 0.6667 0.1250 1
Zn Zn2 2 0.3333 0.6667 0.3750 1
Zn Zn3 2 0.3333 0.6667 0.7500 1
S S4 2 0.0000 0.0000 0.0938 1
S S5 2 0.3333 0.6667 0.2187 1
S S6 2 0.3333 0.6667 0.4688 1
S S7 2 0.3333 0.6667 0.8438 1
]
|
Ricci_MP
|
ZnS
|
15.0875
|
mp-978845
|
1
|
773292780466874.6
|
data_[Sm6Sc2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Sc 1.3600 1.6000 0.8850
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [7.1929]
_cell_length_b [7.1929]
_cell_length_c [5.6653]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Sm3Sc]
_chemical_formula_sum '[Sm6 Sc2]'
_cell_volume [253.8378]
_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
[
Sm Sm0 6 0.1695 0.3390 0.2500 1
Sc Sc1 2 0.3333 0.6667 0.7500 1
]
|
Ricci_MP
|
Sm3Sc
|
14.8883
|
mp-973572
|
0
|
33055815400388.21
|
data_[La8Tl4Hg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Tl 1.6200 1.9000 1.3325
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.9293]
_cell_length_b [7.9293]
_cell_length_c [7.9293]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [La2TlHg]
_chemical_formula_sum '[La8 Tl4 Hg4]'
_cell_volume [498.5422]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 8 0.2500 0.2500 0.2500 1
Tl Tl1 4 0.0000 0.0000 0.0000 1
Hg Hg2 4 0.0000 0.0000 0.5000 1
]
|
Ricci_MP
|
La2TlHg
|
13.5192
|
mp-19828
|
0
|
45725504407253.9
|
data_[Pu1Ru3C1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pu 1.2800 1.7500 0.9675
Ru 2.2000 1.3000 0.6610
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.1671]
_cell_length_b [4.1671]
_cell_length_c [4.1671]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [PuRu3C]
_chemical_formula_sum '[Pu1 Ru3 C1]'
_cell_volume [72.3607]
_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
[
Pu Pu0 1 0.0000 0.0000 0.0000 1
Ru Ru1 3 0.0000 0.5000 0.5000 1
C C2 1 0.5000 0.5000 0.5000 1
]
|
Ricci_MP
|
PuRu3C
|
13.6602
|
mp-849344
|
1
|
26006940369446.73
|
data_[Li8Cr4C12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [9.5837]
_cell_length_b [9.6899]
_cell_length_c [7.1420]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [Li2Cr(CO3)3]
_chemical_formula_sum '[Li8 Cr4 C12 O36]'
_cell_volume [663.2478]
_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 0.0828 1
Li Li1 4 0.2500 0.1703 0.0223 1
Cr Cr2 4 0.2500 0.2516 0.5471 1
C C3 8 0.0192 0.2693 0.8387 1
C C4 4 0.2500 0.4524 0.2373 1
O O5 8 0.0611 0.1602 0.9209 1
O O6 8 0.1000 0.3335 0.7188 1
O O7 8 0.1031 0.1767 0.3689 1
O O8 4 0.2500 0.0806 0.6852 1
O O9 4 0.2500 0.3600 0.1149 1
O O10 4 0.2500 0.4331 0.4187 1
]
|
Ricci_MP
|
Li2Cr(CO3)3
|
13.4151
|
mp-636368
|
0
|
1213180506431529.8
|
data_[Ga12Fe4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [6.2672]
_cell_length_b [6.2672]
_cell_length_c [6.5810]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Ga3Fe]
_chemical_formula_sum '[Ga12 Fe4]'
_cell_volume [258.4863]
_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
[
Ga Ga0 8 0.1558 0.8442 0.2370 1
Ga Ga1 4 0.0000 0.5000 0.0000 1
Fe Fe2 4 0.1563 0.1563 0.0000 1
]
|
Ricci_MP
|
Ga3Fe
|
15.0839
|
mp-21171
|
0
|
21196218178878.48
|
data_[Mn4Ga4Co8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Ga 1.8100 1.3000 0.7600
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.7258]
_cell_length_b [5.7258]
_cell_length_c [5.7258]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [MnGaCo2]
_chemical_formula_sum '[Mn4 Ga4 Co8]'
_cell_volume [187.7160]
_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 0.0000 0.0000 0.0000 1
Ga Ga1 4 0.0000 0.0000 0.5000 1
Co Co2 8 0.2500 0.2500 0.2500 1
]
|
Ricci_MP
|
MnGaCo2
|
13.3263
|
mp-765815
|
1
|
310399339760881.06
|
data_[Co4Sn4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.3949]
_cell_length_b [7.8105]
_cell_length_c [5.4228]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CoSnO3]
_chemical_formula_sum '[Co4 Sn4 O12]'
_cell_volume [228.5002]
_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 0.0274 0.2500 0.0135 1
Sn Sn1 4 0.0000 0.0000 0.5000 1
O O2 8 0.1682 0.5668 0.1652 1
O O3 4 0.0939 0.7500 0.6249 1
]
|
Ricci_MP
|
CoSnO3
|
14.4919
|
mp-30424
|
1
|
442859246626836.0
|
data_[Zn24Au8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [7.9802]
_cell_length_b [7.9802]
_cell_length_c [7.9802]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [Zn3Au]
_chemical_formula_sum '[Zn24 Au8]'
_cell_volume [508.2013]
_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
[
Zn Zn0 24 0.0000 0.1642 0.2996 1
Au Au1 6 0.0000 0.5000 0.2500 1
Au Au2 2 0.0000 0.0000 0.0000 1
]
|
Ricci_MP
|
Zn3Au
|
14.6463
|
mp-36329
|
0
|
1830788789261392.0
|
data_[Sr3U3O12]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.9457]
_cell_length_b [3.9457]
_cell_length_c [18.7700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [SrUO4]
_chemical_formula_sum '[Sr3 U3 O12]'
_cell_volume [253.0767]
_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
U U1 3 0.0000 0.0000 0.0000 1
O O2 6 0.0000 0.0000 0.1061 1
O O3 6 0.0000 0.0000 0.3590 1
]
|
Ricci_MP
|
SrUO4
|
15.2626
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.