Material ID
string | dope_type
string | pf_at_500K
string | CIF
string | Database
string | Reduced Formula
string | norm_pf_at_500K
string |
|---|---|---|---|---|---|---|
mp-868375
|
1
|
381093489655450.5
|
data_[Li4Fe4P4O20]
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 [6.7994]
_cell_length_b [6.9458]
_cell_length_c [8.1427]
_cell_angle_alpha [90.3229]
_cell_angle_beta [92.0452]
_cell_angle_gamma [115.2268]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiFePO5]
_chemical_formula_sum '[Li4 Fe4 P4 O20]'
_cell_volume [347.5677]
_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 0.2083 0.2734 0.0701 1
Li Li1 2 0.3014 0.7996 0.4312 1
Fe Fe2 2 0.2464 0.9971 0.7539 1
Fe Fe3 2 0.2467 0.4975 0.7483 1
P P4 2 0.2398 0.7545 0.0885 1
P P5 2 0.2608 0.2415 0.4123 1
O O6 2 0.0589 0.0799 0.3125 1
O O7 2 0.0882 0.6403 0.2298 1
O O8 2 0.1345 0.8661 0.9752 1
O O9 2 0.2002 0.3928 0.5187 1
O O10 2 0.2284 0.7410 0.6692 1
O O11 2 0.2715 0.2585 0.8319 1
O O12 2 0.2882 0.5903 0.9860 1
O O13 2 0.3577 0.1174 0.5215 1
O O14 2 0.4190 0.3678 0.2783 1
O O15 2 0.4466 0.9233 0.1788 1
]
|
Ricci_MP
|
LiFePO5
|
14.581
|
mp-567345
|
0
|
18889791778482.37
|
data_[Nb3Rh3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [4.9020]
_cell_length_b [2.8670]
_cell_length_c [7.0888]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.6912]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [NbRh]
_chemical_formula_sum '[Nb3 Rh3]'
_cell_volume [96.7942]
_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
[
Nb Nb0 2 0.2540 0.0000 0.6670 1
Nb Nb1 1 0.0000 0.0000 0.0000 1
Rh Rh2 2 0.2559 0.5000 0.3347 1
Rh Rh3 1 0.5000 0.5000 0.0000 1
]
|
Ricci_MP
|
NbRh
|
13.2762
|
mp-722381
|
1
|
512273418264349.94
|
data_[Cd4H16S8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.9158]
_cell_length_b [7.2291]
_cell_length_c [14.3018]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.0100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CdH4S2O5]
_chemical_formula_sum '[Cd4 H16 S8 O20]'
_cell_volume [598.2428]
_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 0.3672 0.1834 0.8173 1
H H1 4 0.1426 0.6479 0.6107 1
H H2 4 0.2078 0.1391 0.4723 1
H H3 4 0.2355 0.6616 0.5160 1
H H4 4 0.2916 0.1628 0.0163 1
S S5 4 0.1991 0.6899 0.8373 1
S S6 4 0.4951 0.5384 0.8280 1
O O7 4 0.0461 0.6978 0.7410 1
O O8 4 0.0954 0.5952 0.9084 1
O O9 4 0.2303 0.2302 0.9572 1
O O10 4 0.2702 0.6091 0.5806 1
O O11 4 0.2878 0.6249 0.3715 1
]
|
Ricci_MP
|
CdH4S2O5
|
14.7095
|
mp-569440
|
1
|
46533230592188.36
|
data_[Tm4In4Ag8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
In 1.7800 1.5500 0.9400
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.9717]
_cell_length_b [6.9717]
_cell_length_c [6.9717]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [TmInAg2]
_chemical_formula_sum '[Tm4 In4 Ag8]'
_cell_volume [338.8538]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 4 0.0000 0.0000 0.5000 1
In In1 4 0.0000 0.0000 0.0000 1
Ag Ag2 8 0.2500 0.2500 0.2500 1
]
|
Ricci_MP
|
TmInAg2
|
13.6678
|
mp-675426
|
1
|
601906396028490.2
|
data_[Ba3Pr1F9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Pr 1.1300 1.8500 1.0600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.2347]
_cell_length_b [4.3762]
_cell_length_c [14.7022]
_cell_angle_alpha [91.4196]
_cell_angle_beta [97.4133]
_cell_angle_gamma [118.7028]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ba3PrF9]
_chemical_formula_sum '[Ba3 Pr1 F9]'
_cell_volume [235.7997]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.0303 0.5348 0.4804 1
Ba Ba1 1 0.0402 0.0718 0.9982 1
Ba Ba2 1 0.5600 0.3150 0.7396 1
Pr Pr3 1 0.5111 0.7251 0.2277 1
F F4 1 0.1669 0.0966 0.2206 1
F F5 1 0.1817 0.6265 0.6688 1
F F6 1 0.4013 0.7582 0.0643 1
F F7 1 0.4020 0.2167 0.5423 1
F F8 1 0.6406 0.8423 0.3987 1
F F9 1 0.6696 0.3877 0.9225 1
F F10 1 0.7520 0.4488 0.1302 1
F F11 1 0.9068 0.4766 0.3019 1
F F12 1 0.9336 0.9998 0.8048 1
]
|
Ricci_MP
|
Ba3PrF9
|
14.7795
|
mp-31414
|
0
|
282313748121866.1
|
data_[Dy2Sn2Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Sn 1.9600 1.4500 0.8300
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [4.7114]
_cell_length_b [4.7114]
_cell_length_c [7.4579]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [DySnAu]
_chemical_formula_sum '[Dy2 Sn2 Au2]'
_cell_volume [143.3685]
_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 0.0000 0.2478 1
Sn Sn1 2 0.3333 0.6667 0.4745 1
Au Au2 2 0.3333 0.6667 0.0761 1
]
|
Ricci_MP
|
DySnAu
|
14.4507
|
mp-505618
|
1
|
18586365281592.52
|
data_[Ba4Cu2W2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
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 [I4/m]
_cell_length_a [5.6131]
_cell_length_b [5.6131]
_cell_length_c [9.0028]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Ba2CuWO6]
_chemical_formula_sum '[Ba4 Cu2 W2 O12]'
_cell_volume [283.6474]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.5000 0.2500 1
Cu Cu1 2 0.0000 0.0000 0.0000 1
W W2 2 0.0000 0.0000 0.5000 1
O O3 8 0.2365 0.2580 0.5000 1
O O4 4 0.0000 0.0000 0.2835 1
]
|
Ricci_MP
|
Ba2CuWO6
|
13.2692
|
mp-559141
|
0
|
7155773798584.159
|
data_[Ba15Cu12Cl3F51]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cu 1.9000 1.3500 0.8200
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [10.8879]
_cell_length_b [10.8879]
_cell_length_c [13.0294]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Ba5Cu4ClF17]
_chemical_formula_sum '[Ba15 Cu12 Cl3 F51]'
_cell_volume [1337.6429]
_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 6 0.0000 0.2686 0.3085 1
Ba Ba1 4 0.3333 0.6667 0.8396 1
Ba Ba2 3 0.0000 0.7559 0.0000 1
Ba Ba3 2 0.3333 0.6667 0.5000 1
Cu Cu4 6 0.0000 0.5960 0.2654 1
Cu Cu5 3 0.0000 0.4211 0.0000 1
Cu Cu6 3 0.0000 0.7621 0.5000 1
Cl Cl7 2 0.0000 0.0000 0.1658 1
Cl Cl8 1 0.0000 0.0000 0.5000 1
F F9 12 0.1439 0.5701 0.3349 1
F F10 12 0.1445 0.7582 0.1901 1
F F11 6 0.0000 0.4296 0.1476 1
F F12 6 0.0000 0.7722 0.3557 1
F F13 6 0.1615 0.6332 0.0000 1
F F14 6 0.1630 0.3689 0.5000 1
F F15 3 0.0000 0.2438 0.0000 1
]
|
Ricci_MP
|
Ba5Cu4ClF17
|
12.8547
|
mp-1069
|
1
|
2627932008273325.0
|
data_[Hf4Si8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.6985]
_cell_length_b [14.5334]
_cell_length_c [3.6595]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [HfSi2]
_chemical_formula_sum '[Hf4 Si8]'
_cell_volume [196.7062]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 4 0.0000 0.1048 0.2500 1
Si Si1 4 0.0000 0.2503 0.7500 1
Si Si2 4 0.0000 0.4455 0.2500 1
]
|
Ricci_MP
|
HfSi2
|
15.4196
|
mp-756531
|
0
|
174227213836910.28
|
data_[Li2Nd12Cu4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nd 1.1400 1.8500 1.2765
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.6933]
_cell_length_b [5.6348]
_cell_length_c [6.7624]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.9115]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiNd6(CuO6)2]
_chemical_formula_sum '[Li2 Nd12 Cu4 O24]'
_cell_volume [585.9039]
_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
Nd Nd1 4 0.0476 0.5000 0.7992 1
Nd Nd2 4 0.1149 0.0000 0.5291 1
Nd Nd3 4 0.2150 0.0000 0.1308 1
Cu Cu4 4 0.1677 0.5000 0.3370 1
O O5 8 0.0893 0.2585 0.1787 1
O O6 8 0.1679 0.2506 0.8353 1
O O7 4 0.0000 0.2511 0.5000 1
O O8 4 0.2500 0.2500 0.5000 1
]
|
Ricci_MP
|
LiNd6(CuO6)2
|
14.2411
|
mp-644281
|
1
|
34245096181853.0
|
data_[Mg28Ti4H64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ti 1.5400 1.4000 0.8517
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.4177]
_cell_length_b [9.4177]
_cell_length_c [9.4177]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Mg7TiH16]
_chemical_formula_sum '[Mg28 Ti4 H64]'
_cell_volume [835.2762]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 24 0.0000 0.2500 0.2500 1
Mg Mg1 4 0.0000 0.0000 0.5000 1
Ti Ti2 4 0.0000 0.0000 0.0000 1
H H3 32 0.1194 0.1194 0.1194 1
H H4 32 0.1278 0.1278 0.3722 1
]
|
Ricci_MP
|
Mg7TiH16
|
13.5346
|
mp-755568
|
0
|
2300195593668960.5
|
data_[Ga6Bi6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [5.5850]
_cell_length_b [5.5850]
_cell_length_c [13.8878]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [GaBiO3]
_chemical_formula_sum '[Ga6 Bi6 O18]'
_cell_volume [375.1494]
_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
[
Ga Ga0 6 0.0000 0.0000 0.0109 1
Bi Bi1 6 0.0000 0.0000 0.2864 1
O O2 18 0.1058 0.3505 0.5766 1
]
|
Ricci_MP
|
GaBiO3
|
15.3618
|
mp-5899
|
1
|
1670436760367786.0
|
data_[Nd6Al6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [5.3813]
_cell_length_b [5.3813]
_cell_length_c [13.0054]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [NdAlO3]
_chemical_formula_sum '[Nd6 Al6 O18]'
_cell_volume [326.1571]
_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
[
Nd Nd0 6 0.0000 0.0000 0.2500 1
Al Al1 6 0.0000 0.0000 0.0000 1
O O2 18 0.0000 0.4466 0.7500 1
]
|
Ricci_MP
|
NdAlO3
|
15.2228
|
mp-22942
|
1
|
649657938012673.6
|
data_[Ba4Bi4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.7967]
_cell_length_b [6.2387]
_cell_length_c [6.2876]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.3480]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaBiO3]
_chemical_formula_sum '[Ba4 Bi4 O12]'
_cell_volume [345.4450]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.2496 0.0000 0.7418 1
Bi Bi1 2 0.0000 0.0000 0.0000 1
Bi Bi2 2 0.0000 0.5000 0.5000 1
O O3 8 0.0415 0.7438 0.3004 1
O O4 4 0.2416 0.5000 0.8160 1
]
|
Ricci_MP
|
BaBiO3
|
14.8127
|
mp-674339
|
0
|
3484757554854532.0
|
data_[Tl12Pb2I20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Pb 2.3300 1.8000 1.1225
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P31c]
_cell_length_a [10.8899]
_cell_length_b [10.8899]
_cell_length_c [13.5307]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [159]
_chemical_formula_structural [Tl6PbI10]
_chemical_formula_sum '[Tl12 Pb2 I20]'
_cell_volume [1389.6261]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 6 0.0003 0.3683 0.4998 1
Tl Tl1 6 0.0306 0.6407 0.2511 1
Pb Pb2 2 0.0000 0.0000 0.3778 1
I I3 6 0.0001 0.7431 0.4996 1
I I4 6 0.0003 0.2563 0.7528 1
I I5 2 0.3333 0.6667 0.1033 1
I I6 2 0.3333 0.6667 0.3963 1
I I7 2 0.3333 0.6667 0.6420 1
I I8 2 0.3333 0.6667 0.8587 1
]
|
Ricci_MP
|
Tl6PbI10
|
15.5422
|
mp-570553
|
1
|
2294878822741045.0
|
data_[Fe8P32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [5.0562]
_cell_length_b [10.4133]
_cell_length_c [11.0940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9656]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [FeP4]
_chemical_formula_sum '[Fe8 P32]'
_cell_volume [584.0367]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.0000 0.0759 0.2500 1
Fe Fe1 4 0.2500 0.2500 0.5000 1
P P2 8 0.0383 0.0932 0.0500 1
P P3 8 0.0600 0.3968 0.0241 1
P P4 8 0.2015 0.4278 0.2159 1
P P5 8 0.2019 0.2679 0.7070 1
]
|
Ricci_MP
|
FeP4
|
15.3608
|
mp-9350
|
1
|
551616375937350.9
|
data_[Sc2Ge2Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Ge 2.0100 1.2500 0.7700
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [4.3749]
_cell_length_b [4.3749]
_cell_length_c [6.9174]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [ScGeAu]
_chemical_formula_sum '[Sc2 Ge2 Au2]'
_cell_volume [114.6593]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 2 0.0000 0.0000 0.0017 1
Ge Ge1 2 0.3333 0.6667 0.2987 1
Au Au2 2 0.3333 0.6667 0.6989 1
]
|
Ricci_MP
|
ScGeAu
|
14.7416
|
mp-654139
|
1
|
303717649433456.3
|
data_[Nd8Ti16O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.7069]
_cell_length_b [5.1281]
_cell_length_c [12.8432]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8879]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Nd2Ti4O11]
_chemical_formula_sum '[Nd8 Ti16 O44]'
_cell_volume [854.1485]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 8 0.1994 0.0015 0.5943 1
Ti Ti1 8 0.0324 0.4486 0.4031 1
Ti Ti2 8 0.1087 0.0519 0.8108 1
O O3 8 0.0429 0.1442 0.1679 1
O O4 8 0.0678 0.3552 0.5570 1
O O5 8 0.1404 0.2755 0.9390 1
O O6 8 0.1599 0.2306 0.4024 1
O O7 8 0.2165 0.8362 0.2765 1
O O8 4 0.0000 0.3430 0.7500 1
]
|
Ricci_MP
|
Nd2Ti4O11
|
14.4825
|
mp-13498
|
1
|
213537180571929.28
|
data_[Tb4Mg2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.6600]
_cell_length_b [3.6600]
_cell_length_c [13.0387]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Tb2Mg]
_chemical_formula_sum '[Tb4 Mg2]'
_cell_volume [174.6624]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.0000 0.0000 0.3402 1
Mg Mg1 2 0.0000 0.0000 0.0000 1
]
|
Ricci_MP
|
Tb2Mg
|
14.3295
|
mp-561288
|
0
|
320017206753464.44
|
data_[K12Li4Ir4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
Ir 2.2000 1.3500 0.7650
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.8325]
_cell_length_b [9.8466]
_cell_length_c [5.9923]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0362]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K3LiIrO4]
_chemical_formula_sum '[K12 Li4 Ir4 O16]'
_cell_volume [620.0747]
_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 0.1547 0.0890 0.4739 1
K K1 4 0.0000 0.4052 0.2500 1
Li Li2 4 0.0000 0.2682 0.7500 1
Ir Ir3 4 0.2500 0.2500 0.0000 1
O O4 8 0.0891 0.1759 0.0301 1
O O5 8 0.1579 0.3616 0.7463 1
]
|
Ricci_MP
|
K3LiIrO4
|
14.5052
|
mp-775984
|
0
|
386680849754038.7
|
data_[Ti3Fe9Ni6P18O72]
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
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 [R3]
_cell_length_a [8.6215]
_cell_length_b [8.6215]
_cell_length_c [20.6153]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [TiFe3Ni2(PO4)6]
_chemical_formula_sum '[Ti3 Fe9 Ni6 P18 O72]'
_cell_volume [1327.0394]
_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
[
Ti Ti0 3 0.0000 0.0000 0.1448 1
Fe Fe1 3 0.0000 0.0000 0.3560 1
Fe Fe2 3 0.0000 0.0000 0.6438 1
Fe Fe3 3 0.0000 0.0000 0.8549 1
Ni Ni4 3 0.0000 0.0000 0.4993 1
Ni Ni5 3 0.0000 0.0000 0.9992 1
P P6 9 0.0367 0.6669 0.9174 1
P P7 9 0.0378 0.3704 0.4166 1
O O8 9 0.0081 0.2019 0.8112 1
O O9 9 0.0092 0.8067 0.3115 1
O O10 9 0.0118 0.1791 0.4254 1
O O11 9 0.0143 0.8338 0.9251 1
O O12 9 0.1378 0.4651 0.3550 1
O O13 9 0.1505 0.6791 0.8568 1
O O14 9 0.1675 0.6841 0.2394 1
O O15 9 0.1677 0.4885 0.7423 1
]
|
Ricci_MP
|
TiFe3Ni2(PO4)6
|
14.5874
|
mp-30710
|
1
|
115153740806598.88
|
data_[Pr6Zn51]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [9.0797]
_cell_length_b [9.0797]
_cell_length_c [13.3337]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Pr2Zn17]
_chemical_formula_sum '[Pr6 Zn51]'
_cell_volume [951.9820]
_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
[
Pr Pr0 6 0.0000 0.0000 0.3358 1
Zn Zn1 18 0.0000 0.2926 0.0000 1
Zn Zn2 18 0.0072 0.5036 0.1538 1
Zn Zn3 9 0.0000 0.5000 0.5000 1
Zn Zn4 6 0.0000 0.0000 0.0986 1
]
|
Ricci_MP
|
Pr2Zn17
|
14.0613
|
mp-631361
|
0
|
115057159225675.05
|
data_[Sr4Zr8Nb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Zr 1.3300 1.5500 0.8600
Nb 1.6000 1.4500 0.8200
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.3424]
_cell_length_b [7.3424]
_cell_length_c [7.3424]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [SrZr2Nb]
_chemical_formula_sum '[Sr4 Zr8 Nb4]'
_cell_volume [395.8398]
_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 0.2500 0.2500 0.7500 1
Zr Zr1 4 0.0000 0.0000 0.0000 1
Zr Zr2 4 0.2500 0.2500 0.2500 1
Nb Nb3 4 0.0000 0.0000 0.5000 1
]
|
Ricci_MP
|
SrZr2Nb
|
14.0609
|
mp-17250
|
0
|
217975399573908.75
|
data_[K12Sb4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [8.5301]
_cell_length_b [8.5301]
_cell_length_c [8.5301]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [K3SbO3]
_chemical_formula_sum '[K12 Sb4 O12]'
_cell_volume [620.6653]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0198 0.0198 0.0198 1
K K1 4 0.2130 0.2870 0.7130 1
K K2 4 0.2176 0.7176 0.7824 1
Sb Sb3 4 0.0121 0.9879 0.4879 1
O O4 12 0.0044 0.2140 0.4417 1
]
|
Ricci_MP
|
K3SbO3
|
14.3384
|
mp-777447
|
1
|
127816533761940.36
|
data_[Li2Fe4F14]
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 [5.1605]
_cell_length_b [9.3947]
_cell_length_c [6.0218]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.5769]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [LiFe2F7]
_chemical_formula_sum '[Li2 Fe4 F14]'
_cell_volume [290.5633]
_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 0.2989 0.7500 0.6524 1
Fe Fe1 4 0.3789 0.0980 0.8205 1
F F2 4 0.2443 0.5439 0.6303 1
F F3 4 0.2894 0.0052 0.0981 1
F F4 2 0.1060 0.2500 0.8013 1
F F5 2 0.4584 0.7500 0.9643 1
F F6 2 0.4888 0.7500 0.3852 1
]
|
Ricci_MP
|
LiFe2F7
|
14.1066
|
mp-27718
|
0
|
738552398306032.1
|
data_[Cs1Hg1Br3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Hg 2.0000 1.5000 1.2450
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.6950]
_cell_length_b [5.6950]
_cell_length_c [5.6950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [CsHgBr3]
_chemical_formula_sum '[Cs1 Hg1 Br3]'
_cell_volume [184.7066]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 1 0.0000 0.0000 0.0000 1
Hg Hg1 1 0.5000 0.5000 0.5000 1
Br Br2 3 0.0000 0.5000 0.5000 1
]
|
Ricci_MP
|
CsHgBr3
|
14.8684
|
mp-18373
|
0
|
1036477327794719.4
|
data_[Zn4Se8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [6.9198]
_cell_length_b [10.6115]
_cell_length_c [6.1840]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [ZnSe2O5]
_chemical_formula_sum '[Zn4 Se8 O20]'
_cell_volume [454.0834]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0000 0.0612 0.2500 1
Se Se1 8 0.1355 0.3451 0.0346 1
O O2 8 0.1550 0.0664 0.5466 1
O O3 8 0.1991 0.2106 0.1652 1
O O4 4 0.0000 0.4326 0.2500 1
]
|
Ricci_MP
|
ZnSe2O5
|
15.0156
|
mp-582767
|
0
|
700843451251383.2
|
data_[La6Cu2Ge2S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Cu 1.9000 1.3500 0.8200
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [10.3613]
_cell_length_b [10.3613]
_cell_length_c [5.9232]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [La3CuGeS7]
_chemical_formula_sum '[La6 Cu2 Ge2 S14]'
_cell_volume [550.7093]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 6 0.1267 0.3562 0.8186 1
Cu Cu1 2 0.0000 0.0000 0.2900 1
Ge Ge2 2 0.3333 0.6667 0.4006 1
S S3 6 0.0885 0.2489 0.3028 1
S S4 6 0.1063 0.5845 0.5509 1
S S5 2 0.3333 0.6667 0.0281 1
]
|
Ricci_MP
|
La3CuGeS7
|
14.8456
|
mp-541818
|
1
|
413503468812133.3
|
data_[Rb8B18Se18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
B 2.0400 0.8500 0.4100
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.6063]
_cell_length_b [10.7685]
_cell_length_c [11.1427]
_cell_angle_alpha [91.8543]
_cell_angle_beta [104.1518]
_cell_angle_gamma [109.5938]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Rb4(BSe)9]
_chemical_formula_sum '[Rb8 B18 Se18]'
_cell_volume [1153.4257]
_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 0.1708 0.6158 0.2547 1
Rb Rb1 2 0.2483 0.3707 0.5261 1
Rb Rb2 2 0.3587 0.9965 0.6311 1
Rb Rb3 2 0.3888 0.6285 0.8691 1
B B4 2 0.0099 0.9622 0.8557 1
B B5 2 0.0472 0.8662 0.9777 1
B B6 2 0.0595 0.1302 0.9206 1
B B7 2 0.0771 0.7445 0.7433 1
B B8 2 0.1202 0.9764 0.1214 1
B B9 2 0.1259 0.1375 0.0852 1
B B10 2 0.1610 0.0326 0.9820 1
B B11 2 0.3323 0.2390 0.8567 1
B B12 2 0.3628 0.1793 0.3129 1
Se Se13 2 0.0265 0.8998 0.6903 1
Se Se14 2 0.0947 0.7113 0.9215 1
Se Se15 2 0.1018 0.6282 0.6250 1
Se Se16 2 0.1559 0.2762 0.8301 1
Se Se17 2 0.2743 0.9816 0.2724 1
Se Se18 2 0.2819 0.2886 0.2004 1
Se Se19 2 0.3485 0.0874 0.9480 1
Se Se20 2 0.4794 0.7410 0.5457 1
Se Se21 2 0.4815 0.3490 0.7959 1
]
|
Ricci_MP
|
Rb4(BSe)9
|
14.6165
|
mp-14500
|
0
|
2630220224439274.5
|
data_[Sr4As24Pt16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
As 2.1800 1.1500 0.6600
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.7255]
_cell_length_b [8.4481]
_cell_length_c [12.1520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9385]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sr(As3Pt2)2]
_chemical_formula_sum '[Sr4 As24 Pt16]'
_cell_volume [895.6525]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.4039 0.2500 1
As As1 8 0.1164 0.0201 0.6916 1
As As2 8 0.1306 0.2539 0.9450 1
As As3 8 0.2487 0.1279 0.4437 1
Pt Pt4 8 0.2147 0.2914 0.7503 1
Pt Pt5 4 0.0000 0.0000 0.0000 1
Pt Pt6 4 0.0000 0.5000 0.0000 1
]
|
Ricci_MP
|
Sr(As3Pt2)2
|
15.42
|
mp-28532
|
0
|
492885050183407.1
|
data_[Cr4In4Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
In 1.7800 1.5500 0.9400
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.2959]
_cell_length_b [15.1551]
_cell_length_c [9.5324]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.1391]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CrInBr3]
_chemical_formula_sum '[Cr4 In4 Br12]'
_cell_volume [617.0451]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 4 0.2313 0.5485 0.1598 1
In In1 4 0.2429 0.1650 0.9650 1
Br Br2 4 0.1999 0.0993 0.5293 1
Br Br3 4 0.2522 0.6982 0.2740 1
Br Br4 4 0.3075 0.5075 0.6741 1
]
|
Ricci_MP
|
CrInBr3
|
14.6927
|
mp-604717
|
1
|
796630864435305.4
|
data_[Si12O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_12_12]
_cell_length_a [9.5843]
_cell_length_b [9.5843]
_cell_length_c [9.8893]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [92]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si12 O24]'
_cell_volume [908.4277]
_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
[
Si Si0 8 0.0347 0.3770 0.8515 1
Si Si1 4 0.2024 0.7976 0.2500 1
O O2 8 0.0058 0.5238 0.2224 1
O O3 8 0.0612 0.7648 0.3373 1
O O4 8 0.1856 0.3008 0.8745 1
]
|
Ricci_MP
|
SiO2
|
14.9013
|
mp-868004
|
1
|
165061526911808.47
|
data_[Li4Ni8P12O40]
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 [12.7960]
_cell_length_b [9.2090]
_cell_length_c [8.6198]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.4342]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiNi2P3O10]
_chemical_formula_sum '[Li4 Ni8 P12 O40]'
_cell_volume [866.6726]
_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 0.3615 0.2500 1
Ni Ni1 8 0.2157 0.4606 0.0453 1
P P2 8 0.1452 0.3015 0.6891 1
P P3 4 0.0000 0.0900 0.7500 1
O O4 8 0.0259 0.1981 0.6267 1
O O5 8 0.1127 0.0030 0.8757 1
O O6 8 0.1308 0.4387 0.7795 1
O O7 8 0.1319 0.3466 0.5074 1
O O8 8 0.2394 0.2845 0.1847 1
]
|
Ricci_MP
|
LiNi2P3O10
|
14.2176
|
mp-550008
|
0
|
2466446792798034.5
|
data_[Sc1Bi1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.0758]
_cell_length_b [4.0758]
_cell_length_c [4.0758]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [ScBiO3]
_chemical_formula_sum '[Sc1 Bi1 O3]'
_cell_volume [67.7074]
_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
[
Sc Sc0 1 0.0000 0.0000 0.0000 1
Bi Bi1 1 0.5000 0.5000 0.5000 1
O O2 3 0.0000 0.0000 0.5000 1
]
|
Ricci_MP
|
ScBiO3
|
15.3921
|
mp-12496
|
1
|
1449975035063651.8
|
data_[Cs4Tm4Cd4Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Tm 1.2500 1.7500 1.0950
Cd 1.6900 1.5500 1.0900
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.5155]
_cell_length_b [17.3747]
_cell_length_c [11.8187]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CsTmCdTe3]
_chemical_formula_sum '[Cs4 Tm4 Cd4 Te12]'
_cell_volume [927.2421]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.2487 0.7500 1
Tm Tm1 4 0.0000 0.0000 0.0000 1
Cd Cd2 4 0.0000 0.4621 0.2500 1
Te Te3 8 0.0000 0.3811 0.0439 1
Te Te4 4 0.0000 0.0646 0.2500 1
]
|
Ricci_MP
|
CsTmCdTe3
|
15.1614
|
mp-30239
|
1
|
1152997769731480.8
|
data_[Sr12B8S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
B 2.0400 0.8500 0.4100
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.3080]
_cell_length_b [6.6681]
_cell_length_c [15.6016]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.1227]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sr3(BS3)2]
_chemical_formula_sum '[Sr12 B8 S24]'
_cell_volume [1048.4523]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.1626 0.4852 0.0869 1
Sr Sr1 4 0.0000 0.0203 0.7500 1
B B2 8 0.1387 0.3956 0.3647 1
S S3 8 0.0749 0.2024 0.4292 1
S S4 8 0.1108 0.3432 0.8924 1
S S5 8 0.2216 0.3049 0.2803 1
]
|
Ricci_MP
|
Sr3(BS3)2
|
15.0618
|
mp-2025
|
0
|
834854789929719.4
|
data_[Hf1Be5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Be 1.5700 1.0500 0.5900
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [4.5259]
_cell_length_b [4.5259]
_cell_length_c [3.4372]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [HfBe5]
_chemical_formula_sum '[Hf1 Be5]'
_cell_volume [60.9739]
_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
[
Hf Hf0 1 0.0000 0.0000 0.0000 1
Be Be1 3 0.0000 0.5000 0.5000 1
Be Be2 2 0.3333 0.6667 0.0000 1
]
|
Ricci_MP
|
HfBe5
|
14.9216
|
mp-556578
|
1
|
780048711196489.4
|
data_[Cd8I16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [17.8796]
_cell_length_b [5.5975]
_cell_length_c [11.3482]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Cd(IO3)2]
_chemical_formula_sum '[Cd8 I16 O48]'
_cell_volume [1135.7388]
_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
[
Cd Cd0 4 0.0593 0.7803 0.3492 1
Cd Cd1 4 0.1115 0.2734 0.6321 1
I I2 4 0.0301 0.2147 0.1071 1
I I3 4 0.1092 0.6793 0.8632 1
I I4 4 0.1972 0.2717 0.3763 1
I I5 4 0.2233 0.8023 0.1212 1
O O6 4 0.0155 0.0351 0.6932 1
O O7 4 0.0234 0.5398 0.8015 1
O O8 4 0.0420 0.0622 0.9654 1
O O9 4 0.0541 0.6256 0.5533 1
O O10 4 0.1093 0.5562 0.0130 1
O O11 4 0.1137 0.1120 0.4341 1
O O12 4 0.1489 0.9895 0.1910 1
O O13 4 0.1497 0.5148 0.2951 1
O O14 4 0.1734 0.4644 0.7902 1
O O15 4 0.1957 0.9603 0.6835 1
O O16 4 0.2110 0.4231 0.5184 1
O O17 4 0.2208 0.9228 0.9700 1
]
|
Ricci_MP
|
Cd(IO3)2
|
14.8921
|
mp-696529
|
1
|
484277497426333.44
|
data_[Al10H2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [5.7502]
_cell_length_b [5.7502]
_cell_length_c [8.7217]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Al5HO8]
_chemical_formula_sum '[Al10 H2 O16]'
_cell_volume [249.7481]
_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 6 0.1739 0.3479 0.3775 1
Al Al1 2 0.3333 0.6667 0.0418 1
Al Al2 2 0.3333 0.6667 0.6730 1
H H3 2 0.0000 0.0000 0.3630 1
O O4 6 0.0346 0.5173 0.5134 1
O O5 6 0.1712 0.3423 0.7813 1
O O6 2 0.0000 0.0000 0.4802 1
O O7 2 0.3333 0.6667 0.2587 1
]
|
Ricci_MP
|
Al5HO8
|
14.6851
|
mp-19247
|
0
|
906062823631887.6
|
data_[Sc4V4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [6.8641]
_cell_length_b [6.8641]
_cell_length_c [6.1695]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [ScVO4]
_chemical_formula_sum '[Sc4 V4 O16]'
_cell_volume [290.6777]
_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
[
Sc Sc0 4 0.0000 0.0000 0.0000 1
V V1 4 0.0000 0.0000 0.5000 1
O O2 16 0.0000 0.1934 0.3196 1
]
|
Ricci_MP
|
ScVO4
|
14.9572
|
mp-622190
|
1
|
171624485987459.03
|
data_[Er8Mn12Si20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Mn 1.5500 1.4000 0.6483
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [P4/mnc]
_cell_length_a [10.5438]
_cell_length_b [10.5438]
_cell_length_c [5.4087]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [128]
_chemical_formula_structural [Er2Mn3Si5]
_chemical_formula_sum '[Er8 Mn12 Si20]'
_cell_volume [601.2882]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 8 0.0752 0.7629 0.0000 1
Mn Mn1 8 0.1205 0.1442 0.5000 1
Mn Mn2 4 0.0000 0.5000 0.2500 1
Si Si3 8 0.0243 0.6840 0.5000 1
Si Si4 8 0.1749 0.3251 0.2500 1
Si Si5 4 0.0000 0.0000 0.2517 1
]
|
Ricci_MP
|
Er2Mn3Si5
|
14.2346
|
mp-761185
|
0
|
361595357224669.25
|
data_[K4P4H12O16F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.2230]
_cell_length_b [12.2723]
_cell_length_c [7.0519]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.2242]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KPH3O4F]
_chemical_formula_sum '[K4 P4 H12 O16 F4]'
_cell_volume [491.1327]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.1475 0.1323 0.8829 1
P P1 4 0.3463 0.6390 0.0928 1
H H2 4 0.0337 0.6150 0.2148 1
H H3 4 0.4468 0.7080 0.7790 1
H H4 4 0.4695 0.5199 0.8119 1
O O5 4 0.0970 0.6630 0.0734 1
O O6 4 0.3637 0.6203 0.8851 1
O O7 4 0.4449 0.5359 0.2396 1
O O8 4 0.4840 0.2377 0.2932 1
F F9 4 0.0119 0.0775 0.1739 1
]
|
Ricci_MP
|
KPH3O4F
|
14.5582
|
mp-762351
|
1
|
981297133552874.8
|
data_[Li8Ti14O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.0813]
_cell_length_b [5.9363]
_cell_length_c [9.7011]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0315]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Ti7O16]
_chemical_formula_sum '[Li8 Ti14 O32]'
_cell_volume [580.5708]
_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 0.3419 0.2468 0.4565 1
Li Li1 2 0.0897 0.0000 0.0389 1
Li Li2 2 0.1076 0.0000 0.3561 1
Ti Ti3 4 0.1325 0.2425 0.6329 1
Ti Ti4 4 0.3543 0.2565 0.1426 1
Ti Ti5 2 0.1054 0.5000 0.3582 1
Ti Ti6 2 0.3677 0.5000 0.8548 1
Ti Ti7 2 0.4042 0.0000 0.8671 1
O O8 4 0.0273 0.2639 0.4702 1
O O9 4 0.2289 0.2683 0.2815 1
O O10 4 0.2885 0.2452 0.7742 1
O O11 4 0.4740 0.2564 0.9606 1
O O12 2 0.0342 0.0000 0.7212 1
O O13 2 0.0432 0.5000 0.7288 1
O O14 2 0.2317 0.0000 0.5452 1
O O15 2 0.2322 0.5000 0.5356 1
O O16 2 0.2701 0.5000 0.0306 1
O O17 2 0.2777 0.0000 0.0361 1
O O18 2 0.4628 0.0000 0.2270 1
O O19 2 0.4666 0.5000 0.2045 1
]
|
Ricci_MP
|
Li4Ti7O16
|
14.9918
|
mp-559232
|
0
|
120340767740111.44
|
data_[H8C12O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_12_12]
_cell_length_a [6.3233]
_cell_length_b [6.3233]
_cell_length_c [11.2637]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [92]
_chemical_formula_structural [H2C3O4]
_chemical_formula_sum '[H8 C12 O16]'
_cell_volume [450.3704]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0919 0.7374 0.7038 1
C C1 8 0.0804 0.8201 0.1965 1
C C2 4 0.1104 0.8896 0.7500 1
O O3 8 0.0586 0.0893 0.3356 1
O O4 8 0.1370 0.6668 0.1377 1
]
|
Ricci_MP
|
H2C3O4
|
14.0804
|
mp-768335
|
0
|
15587233836934.37
|
data_[Li12Fe8S16]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.1444]
_cell_length_b [10.2791]
_cell_length_c [9.8547]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Li3(FeS2)2]
_chemical_formula_sum '[Li12 Fe8 S16]'
_cell_volume [622.4197]
_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 0.0393 0.5924 0.3477 1
Li Li1 4 0.0980 0.7500 0.7357 1
Fe Fe2 8 0.0493 0.6258 0.0267 1
S S3 8 0.1868 0.0507 0.1342 1
S S4 4 0.1413 0.2500 0.8269 1
S S5 4 0.1748 0.2500 0.4518 1
]
|
Ricci_MP
|
Li3(FeS2)2
|
13.1928
|
mp-570931
|
1
|
218463426042394.53
|
data_[Sr6Li18Mn6N18]
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
Mn 1.5500 1.4000 0.6483
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.8692]
_cell_length_b [5.8692]
_cell_length_c [19.1542]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [SrLi3MnN3]
_chemical_formula_sum '[Sr6 Li18 Mn6 N18]'
_cell_volume [571.4174]
_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
[
Sr Sr0 6 0.0000 0.0000 0.3376 1
Li Li1 18 0.0260 0.6333 0.8693 1
Mn Mn2 6 0.0000 0.0000 0.0670 1
N N3 18 0.0051 0.7099 0.0898 1
]
|
Ricci_MP
|
SrLi3MnN3
|
14.3394
|
mp-566751
|
0
|
25837841436516.027
|
data_[Ba16V16O16F64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
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 [Fdd2]
_cell_length_a [8.0106]
_cell_length_b [28.1945]
_cell_length_c [7.5341]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [BaVOF4]
_chemical_formula_sum '[Ba16 V16 O16 F64]'
_cell_volume [1701.5986]
_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
[
Ba Ba0 16 0.0130 0.1955 0.2514 1
V V1 16 0.0050 0.1727 0.7519 1
O O2 16 0.0795 0.4531 0.0648 1
F F3 16 0.0261 0.1185 0.9264 1
F F4 16 0.0806 0.2810 0.0836 1
F F5 16 0.0916 0.1377 0.5497 1
F F6 16 0.0964 0.0489 0.1678 1
]
|
Ricci_MP
|
BaVOF4
|
13.4123
|
mp-763528
|
1
|
256890598971661.28
|
data_[Li4V16P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [6.8283]
_cell_length_b [6.8283]
_cell_length_c [19.1586]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [LiV4(PO4)3]
_chemical_formula_sum '[Li4 V16 P12 O48]'
_cell_volume [893.2831]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.5000 1
V V1 8 0.0000 0.0000 0.2271 1
V V2 8 0.2450 0.2500 0.1250 1
P P3 8 0.1474 0.7500 0.6250 1
P P4 4 0.0000 0.0000 0.0000 1
O O5 16 0.0047 0.7161 0.5608 1
O O6 16 0.0471 0.1887 0.0424 1
O O7 16 0.0642 0.2357 0.8551 1
]
|
Ricci_MP
|
LiV4(PO4)3
|
14.4097
|
mp-3348
|
0
|
583345356057667.4
|
data_[Li16B16Ir16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [6.1893]
_cell_length_b [9.2286]
_cell_length_c [10.5157]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [LiBIr]
_chemical_formula_sum '[Li16 B16 Ir16]'
_cell_volume [600.6380]
_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
[
Li Li0 16 0.1250 0.1250 0.6250 1
B B1 16 0.0000 0.1763 0.0000 1
Ir Ir2 16 0.0000 0.0000 0.1331 1
]
|
Ricci_MP
|
LiBIr
|
14.7659
|
mp-7889
|
1
|
444229423549716.8
|
data_[Sr8Y4Re4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Y 1.2200 1.8000 1.0400
Re 1.9000 1.3500 0.7125
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.3563]
_cell_length_b [8.3563]
_cell_length_c [8.3563]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Sr2YReO6]
_chemical_formula_sum '[Sr8 Y4 Re4 O24]'
_cell_volume [583.4987]
_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
[
Sr Sr0 8 0.2500 0.2500 0.2500 1
Y Y1 4 0.0000 0.0000 0.5000 1
Re Re2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2357 1
]
|
Ricci_MP
|
Sr2YReO6
|
14.6476
|
mp-977325
|
1
|
4724221758283.82
|
data_[Np12Be4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Np 1.3600 1.7500 1.0000
Be 1.5700 1.0500 0.5900
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.2962]
_cell_length_b [6.2962]
_cell_length_c [6.2962]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Np3Be]
_chemical_formula_sum '[Np12 Be4]'
_cell_volume [249.5969]
_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
[
Np Np0 8 0.2500 0.2500 0.2500 1
Np Np1 4 0.0000 0.0000 0.5000 1
Be Be2 4 0.0000 0.0000 0.0000 1
]
|
Ricci_MP
|
Np3Be
|
12.6743
|
mp-763788
|
1
|
56440582271344.07
|
data_[Li5Mn3Fe2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2224]
_cell_length_b [5.2343]
_cell_length_c [7.8161]
_cell_angle_alpha [103.6382]
_cell_angle_beta [108.3776]
_cell_angle_gamma [99.4181]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li5Mn3(FeO5)2]
_chemical_formula_sum '[Li5 Mn3 Fe2 O10]'
_cell_volume [190.3689]
_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 0.0791 0.7893 0.5855 1
Li Li1 2 0.2808 0.3948 0.7819 1
Li Li2 1 0.5000 0.5000 0.5000 1
Mn Mn3 2 0.1050 0.3024 0.1029 1
Mn Mn4 1 0.5000 0.0000 0.0000 1
Fe Fe5 2 0.3029 0.8976 0.3121 1
O O6 2 0.0874 0.0742 0.8565 1
O O7 2 0.1126 0.5435 0.3347 1
O O8 2 0.2846 0.6765 0.0408 1
O O9 2 0.3141 0.1354 0.5503 1
O O10 2 0.4699 0.2311 0.2282 1
]
|
Ricci_MP
|
Li5Mn3(FeO5)2
|
13.7516
|
mp-772032
|
1
|
3483795135544.287
|
data_[Sr8La4I28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
La 1.1000 1.9500 1.1720
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [8.3923]
_cell_length_b [14.8028]
_cell_length_c [15.2873]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.2302]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Sr2LaI7]
_chemical_formula_sum '[Sr8 La4 I28]'
_cell_volume [1868.9527]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.2223 0.5329 0.7495 1
Sr Sr1 2 0.2377 0.7968 0.1689 1
Sr Sr2 2 0.2498 0.1271 0.6717 1
Sr Sr3 2 0.3787 0.3727 0.2556 1
La La4 2 0.1519 0.8487 0.5555 1
La La5 2 0.1652 0.0701 0.0541 1
I I6 2 0.0246 0.5272 0.5135 1
I I7 2 0.0593 0.4045 0.9943 1
I I8 2 0.1080 0.1664 0.8645 1
I I9 2 0.1116 0.6830 0.8864 1
I I10 2 0.1124 0.7486 0.3689 1
I I11 2 0.1636 0.2693 0.3935 1
I I12 2 0.1768 0.9974 0.2561 1
I I13 2 0.2122 0.9202 0.7556 1
I I14 2 0.3893 0.3375 0.6918 1
I I15 2 0.3902 0.6892 0.6319 1
I I16 2 0.3956 0.5899 0.1878 1
I I17 2 0.4267 0.2195 0.1120 1
I I18 2 0.4622 0.9352 0.0615 1
I I19 2 0.4656 0.9769 0.5577 1
]
|
Ricci_MP
|
Sr2LaI7
|
12.5421
|
mp-779962
|
1
|
626332966226390.4
|
data_[V12O14F10]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.0617]
_cell_length_b [6.5671]
_cell_length_c [7.3576]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.6200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [V6O7F5]
_chemical_formula_sum '[V12 O14 F10]'
_cell_volume [409.7983]
_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
[
V V0 2 0.0079 0.0000 0.5067 1
V V1 2 0.1626 0.5000 0.6680 1
V V2 2 0.1957 0.5000 0.1915 1
V V3 2 0.3070 0.0000 0.8281 1
V V4 2 0.3470 0.0000 0.3158 1
V V5 2 0.4964 0.5000 0.0043 1
O O6 4 0.1586 0.2022 0.6620 1
O O7 4 0.3415 0.3049 0.3357 1
O O8 2 0.0708 0.5000 0.3530 1
O O9 2 0.2190 0.0000 0.0291 1
O O10 2 0.2646 0.5000 0.9720 1
F F11 4 0.4962 0.1946 0.9987 1
F F12 2 0.1108 0.0000 0.2998 1
F F13 2 0.3987 0.5000 0.7084 1
F F14 2 0.4269 0.0000 0.6305 1
]
|
Ricci_MP
|
V6O7F5
|
14.7968
|
mp-769734
|
1
|
1289809421790459.8
|
data_[Sc4Fe4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.4206]
_cell_length_b [7.6737]
_cell_length_c [5.1020]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ScFeO3]
_chemical_formula_sum '[Sc4 Fe4 O12]'
_cell_volume [212.2229]
_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
[
Sc Sc0 4 0.0700 0.7500 0.0253 1
Fe Fe1 4 0.0000 0.0000 0.5000 1
O O2 8 0.1875 0.0750 0.8152 1
O O3 4 0.0638 0.2500 0.3538 1
]
|
Ricci_MP
|
ScFeO3
|
15.1105
|
mp-7262
|
0
|
1735978591169534.0
|
data_[Zn8As16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.4074]
_cell_length_b [7.8015]
_cell_length_c [8.1442]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.5007]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnAs2]
_chemical_formula_sum '[Zn8 As16]'
_cell_volume [583.5475]
_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 4 0.0808 0.2487 0.8944 1
Zn Zn1 4 0.3887 0.6007 0.7229 1
As As2 4 0.0674 0.7454 0.3924 1
As As3 4 0.2382 0.5119 0.9329 1
As As4 4 0.2432 0.5088 0.4363 1
As As5 4 0.3851 0.5758 0.2194 1
]
|
Ricci_MP
|
ZnAs2
|
15.2395
|
mp-760382
|
0
|
36330488145320.98
|
data_[Th1U1O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.9120]
_cell_length_b [3.9120]
_cell_length_c [5.5418]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [ThUO4]
_chemical_formula_sum '[Th1 U1 O4]'
_cell_volume [84.8086]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Th Th0 1 0.0000 0.0000 0.5000 1
U U1 1 0.5000 0.5000 0.0000 1
O O2 4 0.0000 0.5000 0.2437 1
]
|
Ricci_MP
|
ThUO4
|
13.5603
|
mp-755109
|
0
|
716429847402929.9
|
data_[Y4Er4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Er 1.2400 1.7500 1.0300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.9437]
_cell_length_b [8.3752]
_cell_length_c [5.6826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [YErO3]
_chemical_formula_sum '[Y4 Er4 O12]'
_cell_volume [282.8784]
_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 0.0522 0.2500 0.9862 1
Er Er1 4 0.0000 0.0000 0.5000 1
O O2 8 0.1830 0.5756 0.1793 1
O O3 4 0.0783 0.7500 0.6447 1
]
|
Ricci_MP
|
YErO3
|
14.8552
|
mp-10113
|
0
|
295103686828343.44
|
data_[Sc1B1Ir3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
B 2.0400 0.8500 0.4100
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.1501]
_cell_length_b [4.1501]
_cell_length_c [4.1501]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [ScBIr3]
_chemical_formula_sum '[Sc1 B1 Ir3]'
_cell_volume [71.4768]
_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
[
Sc Sc0 1 0.0000 0.0000 0.0000 1
B B1 1 0.5000 0.5000 0.5000 1
Ir Ir2 3 0.0000 0.5000 0.5000 1
]
|
Ricci_MP
|
ScBIr3
|
14.47
|
mp-566082
|
0
|
446849528751829.5
|
data_[K20Yb4Mo16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Yb 1.1000 1.7500 1.0840
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 [15.3050]
_cell_length_b [12.3155]
_cell_length_c [10.7929]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.1641]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K5Yb(MoO4)4]
_chemical_formula_sum '[K20 Yb4 Mo16 O64]'
_cell_volume [1841.2735]
_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 0.2038 0.1263 0.0641 1
K K1 8 0.2191 0.3933 0.5635 1
K K2 4 0.0000 0.3874 0.7500 1
Yb Yb3 4 0.0000 0.1147 0.2500 1
Mo Mo4 8 0.0918 0.1356 0.6380 1
Mo Mo5 8 0.1028 0.3679 0.1552 1
O O6 8 0.0221 0.4036 0.4282 1
O O7 8 0.0275 0.1832 0.9075 1
O O8 8 0.1058 0.1080 0.4825 1
O O9 8 0.1110 0.0110 0.7356 1
O O10 8 0.1136 0.2366 0.2362 1
O O11 8 0.1542 0.3694 0.0322 1
O O12 8 0.1647 0.4703 0.2808 1
O O13 8 0.1723 0.2425 0.7325 1
]
|
Ricci_MP
|
K5Yb(MoO4)4
|
14.6502
|
mp-771584
|
1
|
682253520094690.9
|
data_[Mn6V2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [5.7911]
_cell_length_b [5.7911]
_cell_length_c [8.9573]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Mn3VO8]
_chemical_formula_sum '[Mn6 V2 O16]'
_cell_volume [260.1559]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 6 0.1680 0.3361 0.2107 1
V V1 2 0.3333 0.6667 0.4928 1
O O2 6 0.0417 0.5209 0.3375 1
O O3 6 0.1681 0.3362 0.6000 1
O O4 2 0.0000 0.0000 0.3162 1
O O5 2 0.3333 0.6667 0.1023 1
]
|
Ricci_MP
|
Mn3VO8
|
14.8339
|
mp-720554
|
1
|
630273258428101.1
|
data_[Li4P4H16N4O12F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5264]
_cell_length_b [5.0706]
_cell_length_c [14.5284]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1438]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiPH4NO3F]
_chemical_formula_sum '[Li4 P4 H16 N4 O12 F4]'
_cell_volume [407.1198]
_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 0.1847 0.5550 0.7453 1
P P1 4 0.2982 0.0592 0.6440 1
H H2 4 0.0671 0.5065 0.3980 1
H H3 4 0.2735 0.5205 0.4834 1
H H4 4 0.2983 0.2253 0.9030 1
H H5 4 0.3554 0.5905 0.3756 1
N N6 4 0.2481 0.0299 0.9154 1
O O7 4 0.1271 0.5791 0.2103 1
O O8 4 0.2396 0.1490 0.1280 1
O O9 4 0.4342 0.5040 0.8397 1
F F10 4 0.2447 0.5788 0.0449 1
]
|
Ricci_MP
|
LiPH4NO3F
|
14.7995
|
mp-556100
|
0
|
763699612873134.1
|
data_[Si2Sn12O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [7.4241]
_cell_length_b [7.4241]
_cell_length_c [12.0604]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Si(Sn3O4)2]
_chemical_formula_sum '[Si2 Sn12 O16]'
_cell_volume [575.6797]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 2 0.3333 0.6667 0.5948 1
Sn Sn1 6 0.0119 0.5060 0.8515 1
Sn Sn2 6 0.1724 0.3448 0.0931 1
O O3 6 0.0892 0.5446 0.5481 1
O O4 6 0.1929 0.3858 0.9193 1
O O5 2 0.3333 0.6667 0.1189 1
O O6 2 0.3333 0.6667 0.7327 1
]
|
Ricci_MP
|
Si(Sn3O4)2
|
14.8829
|
mp-37920
|
0
|
637429019939173.1
|
data_[Ag2Au2S4]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pccm]
_cell_length_a [4.8904]
_cell_length_b [5.5799]
_cell_length_c [7.9333]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [49]
_chemical_formula_structural [AgAuS2]
_chemical_formula_sum '[Ag2 Au2 S4]'
_cell_volume [216.4857]
_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
[
Ag Ag0 2 0.0000 0.0000 0.2500 1
Au Au1 2 0.5000 0.5000 0.0000 1
S S2 4 0.3259 0.1152 0.0000 1
]
|
Ricci_MP
|
AgAuS2
|
14.8044
|
mp-23546
|
1
|
203071557102.692
|
data_[Na6U3I18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
U 1.3800 1.7500 0.9913
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [7.9127]
_cell_length_b [7.9127]
_cell_length_c [22.1838]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Na2UI6]
_chemical_formula_sum '[Na6 U3 I18]'
_cell_volume [1202.8578]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 6 0.0000 0.0000 0.3292 1
U U1 3 0.0000 0.0000 0.0000 1
I I2 18 0.0087 0.6942 0.0803 1
]
|
Ricci_MP
|
Na2UI6
|
11.3076
|
mp-773394
|
1
|
21588743386704.035
|
data_[Fe9S18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.3602]
_cell_length_b [8.3602]
_cell_length_c [22.5962]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Fe(SO4)2]
_chemical_formula_sum '[Fe9 S18 O72]'
_cell_volume [1367.7178]
_cell_formula_units_Z [9]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 3 0.0000 0.0000 0.1488 1
Fe Fe1 3 0.0000 0.0000 0.6439 1
Fe Fe2 3 0.0000 0.0000 0.8493 1
S S3 9 0.0015 0.2921 0.7509 1
S S4 9 0.0416 0.6674 0.9161 1
O O5 9 0.0096 0.2053 0.6944 1
O O6 9 0.0357 0.8285 0.5882 1
O O7 9 0.0745 0.8485 0.2008 1
O O8 9 0.0780 0.8558 0.8999 1
O O9 9 0.1401 0.6819 0.9711 1
O O10 9 0.1559 0.4543 0.0816 1
O O11 9 0.1876 0.4433 0.4652 1
O O12 9 0.1951 0.4352 0.7661 1
]
|
Ricci_MP
|
Fe(SO4)2
|
13.3342
|
mp-27815
|
0
|
1101583967295284.0
|
data_[Nb4Cl12O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [P4_2/mnm]
_cell_length_a [11.8078]
_cell_length_b [11.8078]
_cell_length_c [3.8703]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [NbCl3O]
_chemical_formula_sum '[Nb4 Cl12 O4]'
_cell_volume [539.6074]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 4 0.1202 0.1202 0.0000 1
Cl Cl1 8 0.0995 0.3138 0.0000 1
Cl Cl2 4 0.0977 0.9023 0.0000 1
O O3 4 0.1087 0.1087 0.5000 1
]
|
Ricci_MP
|
NbCl3O
|
15.042
|
mp-766931
|
1
|
633159345624277.4
|
data_[Li12Si12Ni6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Si 1.9000 1.1000 0.5400
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [10.0409]
_cell_length_b [7.1320]
_cell_length_c [9.8222]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Li2Si2NiO6]
_chemical_formula_sum '[Li12 Si12 Ni6 O36]'
_cell_volume [703.3886]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2253 0.2888 0.4568 1
Li Li1 4 0.2292 0.2208 0.0356 1
Li Li2 2 0.0000 0.7704 0.7685 1
Li Li3 2 0.0000 0.7882 0.2436 1
Si Si4 4 0.2263 0.0232 0.7532 1
Si Si5 4 0.2267 0.4760 0.7431 1
Si Si6 2 0.0000 0.5171 0.9696 1
Si Si7 2 0.0000 0.9804 0.5258 1
Ni Ni8 2 0.0000 0.2490 0.2465 1
Ni Ni9 2 0.0000 0.5180 0.4657 1
Ni Ni10 2 0.0000 0.9801 0.0233 1
O O11 4 0.1232 0.5570 0.8605 1
O O12 4 0.1251 0.9448 0.6332 1
O O13 4 0.1310 0.0455 0.1939 1
O O14 4 0.1334 0.4445 0.3017 1
O O15 4 0.1727 0.9466 0.8986 1
O O16 4 0.1789 0.5366 0.5919 1
O O17 4 0.2235 0.2495 0.7580 1
O O18 2 0.0000 0.1895 0.4621 1
O O19 2 0.0000 0.3062 0.0313 1
O O20 2 0.0000 0.6971 0.0685 1
O O21 2 0.0000 0.7990 0.4288 1
]
|
Ricci_MP
|
Li2Si2NiO6
|
14.8015
|
mp-22786
|
0
|
3601327275615995.5
|
data_[Th4Ni4Sn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Ni 1.9100 1.3500 0.7400
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.5831]
_cell_length_b [6.5831]
_cell_length_c [6.5831]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [ThNiSn]
_chemical_formula_sum '[Th4 Ni4 Sn4]'
_cell_volume [285.2932]
_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
[
Th Th0 4 0.2500 0.2500 0.7500 1
Ni Ni1 4 0.0000 0.0000 0.0000 1
Sn Sn2 4 0.2500 0.2500 0.2500 1
]
|
Ricci_MP
|
ThNiSn
|
15.5565
|
mp-570642
|
0
|
252957880763449.5
|
data_[H24W6C8N2Cl18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
W 2.3600 1.3500 0.7667
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [11.1194]
_cell_length_b [11.1194]
_cell_length_c [8.7773]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [H12W3C4NCl9]
_chemical_formula_sum '[H24 W6 C8 N2 Cl18]'
_cell_volume [939.8343]
_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
[
H H0 12 0.1335 0.4859 0.3209 1
H H1 6 0.1885 0.5942 0.4875 1
H H2 6 0.2795 0.5590 0.0932 1
W W3 6 0.0886 0.1773 0.8689 1
C C4 6 0.1862 0.5931 0.3627 1
C C5 2 0.3333 0.6667 0.1335 1
N N6 2 0.3333 0.6667 0.3050 1
Cl Cl7 6 0.0000 0.3091 0.0000 1
Cl Cl8 6 0.1008 0.8992 0.3082 1
Cl Cl9 6 0.1922 0.3843 0.7055 1
]
|
Ricci_MP
|
H12W3C4NCl9
|
14.403
|
mp-673247
|
1
|
543175150516788.56
|
data_[Y4O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pn-3m]
_cell_length_a [5.2927]
_cell_length_b [5.2927]
_cell_length_c [5.2927]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [224]
_chemical_formula_structural [Y2O3]
_chemical_formula_sum '[Y4 O6]'
_cell_volume [148.2639]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.2500 0.2500 0.7500 1
O O1 6 0.0000 0.0000 0.5000 1
]
|
Ricci_MP
|
Y2O3
|
14.7349
|
mp-614565
|
1
|
3521778933131.087
|
data_[Cu4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [2.7462]
_cell_length_b [7.2624]
_cell_length_c [11.4918]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [CuO2]
_chemical_formula_sum '[Cu4 O8]'
_cell_volume [229.1910]
_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 0.0000 0.5000 1
O O1 8 0.0000 0.0000 0.1021 1
]
|
Ricci_MP
|
CuO2
|
12.5468
|
mp-622930
|
1
|
309288553593573.1
|
data_[Ba16In24O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Iba2]
_cell_length_a [12.0443]
_cell_length_b [21.4030]
_cell_length_c [5.8818]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [45]
_chemical_formula_structural [Ba4In6O13]
_chemical_formula_sum '[Ba16 In24 O52]'
_cell_volume [1516.2408]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.1243 0.6629 0.4966 1
Ba Ba1 8 0.1286 0.1563 0.9944 1
In In2 8 0.1087 0.4532 0.4914 1
In In3 8 0.1240 0.2496 0.4973 1
In In4 8 0.1257 0.9622 0.9430 1
O O5 8 0.0021 0.2433 0.2435 1
O O6 8 0.0792 0.4543 0.1210 1
O O7 8 0.1206 0.3562 0.5186 1
O O8 8 0.1248 0.8671 0.0016 1
O O9 8 0.2176 0.0342 0.1047 1
O O10 8 0.2496 0.2469 0.7472 1
O O11 4 0.0000 0.0000 0.2170 1
]
|
Ricci_MP
|
Ba4In6O13
|
14.4904
|
mp-767890
|
1
|
45884678564307.695
|
data_[Li12Cr4P4C4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.5397]
_cell_length_b [6.4896]
_cell_length_c [9.9805]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.2852]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li3CrPCO7]
_chemical_formula_sum '[Li12 Cr4 P4 C4 O28]'
_cell_volume [553.9931]
_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 0.1115 0.2496 0.6924 1
Li Li1 4 0.2936 0.0201 0.5138 1
Li Li2 4 0.3567 0.7422 0.8159 1
Cr Cr3 4 0.2593 0.5174 0.5041 1
P P4 4 0.4108 0.2463 0.8177 1
C C5 4 0.0405 0.7366 0.6234 1
O O6 4 0.0618 0.7490 0.7580 1
O O7 4 0.1032 0.2221 0.9873 1
O O8 4 0.1565 0.7417 0.5884 1
O O9 4 0.3127 0.0575 0.8261 1
O O10 4 0.3147 0.0640 0.3218 1
O O11 4 0.4219 0.7497 0.5492 1
O O12 4 0.4250 0.2354 0.6692 1
]
|
Ricci_MP
|
Li3CrPCO7
|
13.6617
|
mp-973674
|
0
|
542486070115594.3
|
data_[Hg2N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [3.6353]
_cell_length_b [3.6353]
_cell_length_c [6.1409]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [HgN]
_chemical_formula_sum '[Hg2 N2]'
_cell_volume [70.2801]
_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
[
Hg Hg0 2 0.3333 0.6667 0.0083 1
N N1 2 0.3333 0.6667 0.3667 1
]
|
Ricci_MP
|
HgN
|
14.7344
|
mp-20725
|
1
|
355232245551063.94
|
data_[Pb2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [5.0816]
_cell_length_b [5.0816]
_cell_length_c [3.4492]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [PbO2]
_chemical_formula_sum '[Pb2 O4]'
_cell_volume [89.0694]
_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
[
Pb Pb0 2 0.0000 0.0000 0.0000 1
O O1 4 0.1919 0.8081 0.5000 1
]
|
Ricci_MP
|
PbO2
|
14.5505
|
mp-566756
|
0
|
213427862830968.03
|
data_[Ba16Fe12S24F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Fe 1.8300 1.4000 0.8525
S 2.5800 1.0000 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.8137]
_cell_length_b [19.1152]
_cell_length_c [6.2516]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba4Fe3(S3F2)2]
_chemical_formula_sum '[Ba16 Fe12 S24 F16]'
_cell_volume [1531.2435]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.0006 0.0787 0.2453 1
Ba Ba1 8 0.2496 0.0786 0.7363 1
Fe Fe2 4 0.0488 0.2500 0.8573 1
Fe Fe3 4 0.1248 0.7500 0.4967 1
Fe Fe4 4 0.2023 0.2500 0.3535 1
S S5 8 0.0218 0.6509 0.2753 1
S S6 8 0.2282 0.6508 0.7186 1
S S7 4 0.0273 0.2500 0.2335 1
S S8 4 0.2228 0.2500 0.7296 1
F F9 8 0.1250 0.0013 0.4908 1
F F10 8 0.1251 0.0021 0.9908 1
]
|
Ricci_MP
|
Ba4Fe3(S3F2)2
|
14.3293
|
mp-8136
|
1
|
688425424950096.2
|
data_[Th2S2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.9800]
_cell_length_b [3.9800]
_cell_length_c [6.7873]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [ThSO]
_chemical_formula_sum '[Th2 S2 O2]'
_cell_volume [107.5128]
_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 0.5000 0.2001 1
S S1 2 0.0000 0.5000 0.6380 1
O O2 2 0.0000 0.0000 0.0000 1
]
|
Ricci_MP
|
ThSO
|
14.8379
|
mp-31943
|
0
|
336223870419864.5
|
data_[Mn2P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.9761]
_cell_length_b [6.6248]
_cell_length_c [8.1541]
_cell_angle_alpha [68.5256]
_cell_angle_beta [88.3815]
_cell_angle_gamma [88.4013]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MnP2O7]
_chemical_formula_sum '[Mn2 P4 O14]'
_cell_volume [249.9986]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.2409 0.2120 0.7327 1
P P1 2 0.2436 0.1037 0.1650 1
P P2 2 0.2769 0.4562 0.3144 1
O O3 2 0.0493 0.9512 0.7740 1
O O4 2 0.0853 0.6496 0.2339 1
O O5 2 0.1763 0.2878 0.4888 1
O O6 2 0.2861 0.3384 0.1735 1
O O7 2 0.3034 0.1362 0.9738 1
O O8 2 0.4328 0.4749 0.6805 1
O O9 2 0.4431 0.9435 0.2910 1
]
|
Ricci_MP
|
MnP2O7
|
14.5266
|
mp-510301
|
1
|
289860501380382.5
|
data_[Er16Mo8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.3994]
_cell_length_b [11.0460]
_cell_length_c [5.3570]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2732]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Er2MoO6]
_chemical_formula_sum '[Er16 Mo8 O48]'
_cell_volume [921.4728]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 8 0.1672 0.3844 0.8773 1
Er Er1 4 0.0000 0.1371 0.7500 1
Er Er2 4 0.0000 0.3942 0.2500 1
Mo Mo3 8 0.1542 0.1415 0.4391 1
O O4 8 0.0717 0.2657 0.5817 1
O O5 8 0.0790 0.0301 0.4863 1
O O6 8 0.0911 0.4813 0.0781 1
O O7 8 0.1052 0.2210 0.1254 1
O O8 8 0.2286 0.2041 0.7473 1
O O9 8 0.2375 0.0519 0.3634 1
]
|
Ricci_MP
|
Er2MoO6
|
14.4622
|
mp-505180
|
1
|
124940489464685.08
|
data_[Al4Fe4P4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
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 [P2_1/c]
_cell_length_a [7.2278]
_cell_length_b [10.6472]
_cell_length_c [5.5597]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.1595]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AlFePO5]
_chemical_formula_sum '[Al4 Fe4 P4 O20]'
_cell_volume [423.5166]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.1422 0.6740 0.9445 1
Fe Fe1 4 0.4829 0.6445 0.3905 1
P P2 4 0.2770 0.0968 0.5696 1
O O3 4 0.1037 0.1739 0.6117 1
O O4 4 0.2168 0.5174 0.9037 1
O O5 4 0.2307 0.7235 0.2410 1
O O6 4 0.3788 0.0481 0.8177 1
O O7 4 0.4096 0.1806 0.4429 1
]
|
Ricci_MP
|
AlFePO5
|
14.0967
|
mp-775240
|
0
|
247347305207993.47
|
data_[Fe12Cu6P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [8.6182]
_cell_length_b [8.6182]
_cell_length_c [20.6991]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Fe2Cu(PO4)3]
_chemical_formula_sum '[Fe12 Cu6 P18 O72]'
_cell_volume [1331.4265]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 12 0.0000 0.0000 0.1443 1
Cu Cu1 6 0.0000 0.0000 0.0000 1
P P2 18 0.0000 0.2959 0.2500 1
O O3 36 0.0086 0.2019 0.3111 1
O O4 36 0.0152 0.8353 0.4249 1
]
|
Ricci_MP
|
Fe2Cu(PO4)3
|
14.3933
|
mp-31692
|
1
|
135848714823350.48
|
data_[Cr4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.9360]
_cell_length_b [8.3253]
_cell_length_c [6.7935]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.3810]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CrP2O7]
_chemical_formula_sum '[Cr4 P8 O28]'
_cell_volume [499.0026]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 4 0.0000 0.3139 0.5000 1
P P1 4 0.1939 0.5000 0.9452 1
P P2 4 0.2238 0.0000 0.5586 1
O O3 8 0.1099 0.3450 0.8272 1
O O4 8 0.1327 0.1524 0.4742 1
O O5 4 0.1386 0.5000 0.4964 1
O O6 4 0.1443 0.0000 0.0214 1
O O7 4 0.1882 0.5000 0.1759 1
]
|
Ricci_MP
|
CrP2O7
|
14.1331
|
mp-559361
|
1
|
48603937717680.25
|
data_[Cs6Mn2F14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [8.5708]
_cell_length_b [8.5708]
_cell_length_c [6.3284]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Cs3MnF7]
_chemical_formula_sum '[Cs6 Mn2 F14]'
_cell_volume [464.8803]
_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 0.1930 0.6930 0.5000 1
Cs Cs1 2 0.0000 0.0000 0.0000 1
Mn Mn2 2 0.0000 0.5000 0.0000 1
F F3 8 0.1071 0.3929 0.2087 1
F F4 4 0.1526 0.6526 0.0000 1
F F5 2 0.0000 0.0000 0.5000 1
]
|
Ricci_MP
|
Cs3MnF7
|
13.6867
|
mp-676934
|
1
|
702718986355725.1
|
data_[K3Ca3Nd3P6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ca 1.0000 1.8000 1.1400
Nd 1.1400 1.8500 1.2765
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_4]
_cell_length_a [7.0913]
_cell_length_b [7.0913]
_cell_length_c [12.9014]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [172]
_chemical_formula_structural [KCaNd(PO4)2]
_chemical_formula_sum '[K3 Ca3 Nd3 P6 O24]'
_cell_volume [561.8414]
_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
[
K K0 3 0.0000 0.0000 0.2472 1
Ca Ca1 3 0.0000 0.5000 0.8314 1
Nd Nd2 3 0.0000 0.5000 0.3351 1
P P3 3 0.0000 0.5000 0.0858 1
P P4 3 0.0000 0.5000 0.5814 1
O O5 6 0.1342 0.6972 0.0131 1
O O6 6 0.1343 0.4364 0.6535 1
O O7 6 0.1354 0.4394 0.1599 1
O O8 6 0.1356 0.6967 0.5080 1
]
|
Ricci_MP
|
KCaNd(PO4)2
|
14.8468
|
mp-28721
|
0
|
132975953187880.3
|
data_[Pt2S4Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pt 2.2800 1.3500 0.8050
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7649]
_cell_length_b [7.4916]
_cell_length_c [13.0442]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.4690]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Pt(SCl4)2]
_chemical_formula_sum '[Pt2 S4 Cl16]'
_cell_volume [650.0822]
_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
[
Pt Pt0 2 0.0000 0.0000 0.0000 1
S S1 4 0.2811 0.6951 0.5186 1
Cl Cl2 4 0.1567 0.0969 0.8630 1
Cl Cl3 4 0.2125 0.6061 0.9135 1
Cl Cl4 4 0.2445 0.1535 0.1188 1
Cl Cl5 4 0.2953 0.6728 0.1545 1
]
|
Ricci_MP
|
Pt(SCl4)2
|
14.1238
|
mp-17701
|
0
|
997172855880957.0
|
data_[Sr16Nb8N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Nb 1.6000 1.4500 0.8200
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.0939]
_cell_length_b [11.3078]
_cell_length_c [12.6558]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.4882]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sr2NbN3]
_chemical_formula_sum '[Sr16 Nb8 N24]'
_cell_volume [871.2747]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.2269 0.3845 0.9225 1
Sr Sr1 8 0.2427 0.2986 0.3589 1
Nb Nb2 8 0.2325 0.0015 0.8365 1
N N3 8 0.1627 0.1621 0.8768 1
N N4 8 0.2064 0.4065 0.5406 1
N N5 4 0.0000 0.0889 0.2500 1
N N6 4 0.0000 0.4956 0.2500 1
]
|
Ricci_MP
|
Sr2NbN3
|
14.9988
|
mp-636953
|
1
|
18137668804829.72
|
data_[V24Si28Ni64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Si 1.9000 1.1000 0.5400
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.0482]
_cell_length_b [11.0482]
_cell_length_c [11.0482]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [V6Si7Ni16]
_chemical_formula_sum '[V24 Si28 Ni64]'
_cell_volume [1348.5587]
_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 24 0.0000 0.0000 0.1908 1
Si Si1 24 0.0000 0.2500 0.2500 1
Si Si2 4 0.0000 0.0000 0.5000 1
Ni Ni3 32 0.1175 0.1175 0.3825 1
Ni Ni4 32 0.1659 0.1659 0.8341 1
]
|
Ricci_MP
|
V6Si7Ni16
|
13.2586
|
mp-32403
|
1
|
1503019099740473.8
|
data_[Ni1H2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.1655]
_cell_length_b [3.1655]
_cell_length_c [4.6769]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ni(HO)2]
_chemical_formula_sum '[Ni1 H2 O2]'
_cell_volume [40.5851]
_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
[
Ni Ni0 1 0.0000 0.0000 0.0000 1
H H1 2 0.3333 0.6667 0.4267 1
O O2 2 0.3333 0.6667 0.2186 1
]
|
Ricci_MP
|
Ni(HO)2
|
15.177
|
mp-765533
|
0
|
639761848340797.4
|
data_[Na2V6O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [5.6900]
_cell_length_b [8.3716]
_cell_length_c [5.3332]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.2758]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [NaV3O6]
_chemical_formula_sum '[Na2 V6 O12]'
_cell_volume [231.5792]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.3741 0.0000 1
V V1 2 0.0000 0.1807 0.5000 1
V V2 2 0.0000 0.8070 0.5000 1
V V3 2 0.0000 0.9933 0.0000 1
O O4 4 0.1623 0.9958 0.7373 1
O O5 4 0.2207 0.1695 0.2837 1
O O6 4 0.2266 0.8238 0.2840 1
]
|
Ricci_MP
|
NaV3O6
|
14.806
|
mp-25794
|
1
|
404482656448545.3
|
data_[V8Cd4P8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cd 1.6900 1.5500 1.0900
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.5605]
_cell_length_b [6.4029]
_cell_length_c [7.4526]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [V2CdP2O9]
_chemical_formula_sum '[V8 Cd4 P8 O36]'
_cell_volume [694.8020]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.0000 0.0000 0.0000 1
V V1 4 0.1215 0.7500 0.6497 1
Cd Cd2 4 0.2229 0.7500 0.1328 1
P P3 4 0.0669 0.2500 0.6328 1
P P4 4 0.1939 0.2500 0.1064 1
O O5 8 0.1330 0.0490 0.0995 1
O O6 8 0.1342 0.0607 0.6258 1
O O7 4 0.0024 0.7500 0.5159 1
O O8 4 0.0189 0.2500 0.8201 1
O O9 4 0.0480 0.7500 0.8716 1
O O10 4 0.2331 0.7500 0.4529 1
O O11 4 0.2470 0.7500 0.7803 1
]
|
Ricci_MP
|
V2CdP2O9
|
14.6069
|
mp-973136
|
0
|
51829080177357.82
|
data_[Li1Sm1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sm 1.1700 1.8500 1.2290
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.7348]
_cell_length_b [3.7348]
_cell_length_c [3.7348]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [LiSmO3]
_chemical_formula_sum '[Li1 Sm1 O3]'
_cell_volume [52.0972]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.5000 0.5000 0.5000 1
Sm Sm1 1 0.0000 0.0000 0.0000 1
O O2 3 0.0000 0.5000 0.5000 1
]
|
Ricci_MP
|
LiSmO3
|
13.7146
|
mp-975611
|
0
|
1031569846237106.0
|
data_[Ge3B1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.0152]
_cell_length_b [4.0152]
_cell_length_c [4.0152]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Ge3B]
_chemical_formula_sum '[Ge3 B1]'
_cell_volume [64.7313]
_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
[
Ge Ge0 3 0.0000 0.5000 0.5000 1
B B1 1 0.0000 0.0000 0.0000 1
]
|
Ricci_MP
|
Ge3B
|
15.0135
|
mp-774191
|
1
|
256941956246365.9
|
data_[Fe9O3F21]
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 [R3m]
_cell_length_a [6.1672]
_cell_length_b [6.1672]
_cell_length_c [13.9232]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Fe3OF7]
_chemical_formula_sum '[Fe9 O3 F21]'
_cell_volume [458.6100]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 9 0.1731 0.3462 0.2128 1
O O1 3 0.0000 0.0000 0.6150 1
F F2 9 0.0275 0.5137 0.1357 1
F F3 9 0.1820 0.3639 0.9458 1
F F4 3 0.0000 0.0000 0.1347 1
]
|
Ricci_MP
|
Fe3OF7
|
14.4098
|
mp-776719
|
1
|
8008997316430.726
|
data_[Mn16O24F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [8.7276]
_cell_length_b [6.6811]
_cell_length_c [8.7462]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.7964]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Mn2O3F]
_chemical_formula_sum '[Mn16 O24 F8]'
_cell_volume [509.3889]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.1251 0.5016 0.1245 1
Mn Mn1 4 0.1254 0.9827 0.6259 1
Mn Mn2 4 0.2496 0.5193 0.7493 1
Mn Mn3 2 0.0000 0.5146 0.5000 1
Mn Mn4 2 0.0000 0.9725 0.0000 1
O O5 4 0.0269 0.9996 0.2219 1
O O6 4 0.0284 0.5026 0.7206 1
O O7 4 0.2221 0.9961 0.0297 1
O O8 4 0.2225 0.5055 0.5259 1
O O9 4 0.2485 0.3094 0.2500 1
O O10 2 0.0000 0.6873 0.0000 1
O O11 2 0.0000 0.8018 0.5000 1
F F12 4 0.2440 0.2099 0.7440 1
F F13 2 0.0000 0.1898 0.5000 1
F F14 2 0.0000 0.2803 0.0000 1
]
|
Ricci_MP
|
Mn2O3F
|
12.9036
|
mp-763006
|
1
|
653060348156197.1
|
data_[Li4Mn4F16]
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 [Cmcm]
_cell_length_a [3.8824]
_cell_length_b [10.1670]
_cell_length_c [7.6972]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [LiMnF4]
_chemical_formula_sum '[Li4 Mn4 F16]'
_cell_volume [303.8255]
_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 0.2693 0.2500 1
Mn Mn1 4 0.0000 0.0000 0.0000 1
F F2 8 0.0000 0.1693 0.5849 1
F F3 4 0.0000 0.0815 0.2500 1
F F4 4 0.0000 0.5000 0.0000 1
]
|
Ricci_MP
|
LiMnF4
|
14.815
|
mp-697072
|
1
|
45269871788367.64
|
data_[Cu4H4I4O16]
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
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.8068]
_cell_length_b [6.8043]
_cell_length_c [4.8977]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CuHIO4]
_chemical_formula_sum '[Cu4 H4 I4 O16]'
_cell_volume [360.1438]
_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 0.0000 0.0000 1
H H1 4 0.0165 0.7500 0.3947 1
I I2 4 0.2453 0.7500 0.0069 1
O O3 8 0.1617 0.5480 0.8174 1
O O4 4 0.0346 0.7500 0.1953 1
O O5 4 0.1125 0.2500 0.3051 1
]
|
Ricci_MP
|
CuHIO4
|
13.6558
|
mp-30786
|
0
|
118893601938963.05
|
data_[Tm4Mn8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Mn 1.5500 1.4000 0.6483
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.2997]
_cell_length_b [5.2997]
_cell_length_c [8.0112]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [TmMn2]
_chemical_formula_sum '[Tm4 Mn8]'
_cell_volume [194.8658]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 4 0.3333 0.6667 0.0600 1
Mn Mn1 6 0.1683 0.3365 0.7500 1
Mn Mn2 2 0.0000 0.0000 0.0000 1
]
|
Ricci_MP
|
TmMn2
|
14.0752
|
mp-768053
|
0
|
159659835691777.28
|
data_[Na8Fe4P4C4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.2350]
_cell_length_b [6.5537]
_cell_length_c [17.9364]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4584]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2FePCO7]
_chemical_formula_sum '[Na8 Fe4 P4 C4 O28]'
_cell_volume [615.3494]
_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 0.2364 0.2201 0.5401 1
Na Na1 4 0.2510 0.5111 0.3687 1
Fe Fe2 4 0.2157 0.7344 0.1728 1
P P3 4 0.2903 0.2451 0.2123 1
C C4 4 0.2701 0.7359 0.5329 1
O O5 4 0.0435 0.7401 0.5640 1
O O6 4 0.1290 0.2436 0.7840 1
O O7 4 0.2255 0.0569 0.1631 1
O O8 4 0.2398 0.0669 0.6615 1
O O9 4 0.2983 0.7336 0.4624 1
O O10 4 0.4221 0.7352 0.2649 1
O O11 4 0.4640 0.7417 0.5795 1
]
|
Ricci_MP
|
Na2FePCO7
|
14.2032
|
mp-976190
|
0
|
449751448622160.94
|
data_[K12Tl4Au20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Tl 1.6200 1.9000 1.3325
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.7765]
_cell_length_b [20.1581]
_cell_length_c [8.5832]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [K3TlAu5]
_chemical_formula_sum '[K12 Tl4 Au20]'
_cell_volume [999.4417]
_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 0.0000 0.0864 0.3811 1
K K1 4 0.0000 0.2500 0.6191 1
Tl Tl2 4 0.0000 0.2500 0.1659 1
Au Au3 8 0.0000 0.1438 0.9573 1
Au Au4 8 0.2500 0.0603 0.7500 1
Au Au5 4 0.0000 0.0000 0.0000 1
]
|
Ricci_MP
|
K3TlAu5
|
14.653
|
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