Material ID
string | dope_type
string | pf_at_500K
string | CIF
string | Database
string | Reduced Formula
string | norm_pf_at_500K
string |
|---|---|---|---|---|---|---|
mp-765120
|
1
|
365009757504296.0
|
data_[Li4Mn4O2F12]
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
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.4828]
_cell_length_b [6.4314]
_cell_length_c [8.8551]
_cell_angle_alpha [72.0811]
_cell_angle_beta [76.2773]
_cell_angle_gamma [85.0608]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2Mn2OF6]
_chemical_formula_sum '[Li4 Mn4 O2 F12]'
_cell_volume [288.5923]
_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 0.0856 0.3951 0.2701 1
Li Li1 2 0.4507 0.7581 0.6400 1
Mn Mn2 2 0.2109 0.2034 0.6966 1
Mn Mn3 2 0.3306 0.9997 0.1771 1
O O4 2 0.4638 0.8975 0.3612 1
F F5 2 0.0650 0.9105 0.7387 1
F F6 2 0.1484 0.7261 0.2207 1
F F7 2 0.2012 0.2953 0.4608 1
F F8 2 0.2607 0.4959 0.7035 1
F F9 2 0.2929 0.0835 0.9488 1
F F10 2 0.4047 0.2894 0.1554 1
]
|
Ricci_MP
|
Li2Mn2OF6
|
14.5623
|
mp-137
|
0
|
3879721560940809.5
|
data_[Ge12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P4_32_12]
_cell_length_a [6.0267]
_cell_length_b [6.0267]
_cell_length_c [7.1059]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [96]
_chemical_formula_structural [Ge]
_chemical_formula_sum '[Ge12]'
_cell_volume [258.0888]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ge Ge0 8 0.1296 0.6714 0.0032 1
Ge Ge1 4 0.0876 0.0876 0.0000 1
]
|
Ricci_MP
|
Ge
|
15.5888
|
mp-8932
|
1
|
2232201218901628.8
|
data_[Cs8Si4P8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [7.6770]
_cell_length_b [14.3651]
_cell_length_c [6.2311]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Cs2SiP2]
_chemical_formula_sum '[Cs8 Si4 P8]'
_cell_volume [687.1760]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.1719 0.8537 0.5000 1
Si Si1 4 0.0000 0.5000 0.2500 1
P P2 8 0.1473 0.4128 0.0000 1
]
|
Ricci_MP
|
Cs2SiP2
|
15.3487
|
mp-755001
|
0
|
861118552447025.1
|
data_[Er4Te2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [4.9699]
_cell_length_b [4.9699]
_cell_length_c [10.0196]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Er2TeO6]
_chemical_formula_sum '[Er4 Te2 O12]'
_cell_volume [247.4828]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 4 0.0000 0.0000 0.1654 1
Te Te1 2 0.0000 0.0000 0.5000 1
O O2 8 0.1840 0.8161 0.3528 1
O O3 4 0.2205 0.7795 0.0000 1
]
|
Ricci_MP
|
Er2TeO6
|
14.9351
|
mp-541581
|
1
|
986630375881221.4
|
data_[K6S6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P321]
_cell_length_a [9.9218]
_cell_length_b [9.9218]
_cell_length_c [6.4445]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [150]
_chemical_formula_structural [KSO3]
_chemical_formula_sum '[K6 S6 O18]'
_cell_volume [549.4219]
_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
[
K K0 3 0.0000 0.2955 0.5000 1
K K1 3 0.0000 0.6202 0.0000 1
S S2 2 0.0000 0.0000 0.1738 1
S S3 2 0.3333 0.6667 0.3962 1
S S4 2 0.3333 0.6667 0.7404 1
O O5 6 0.0333 0.8763 0.2326 1
O O6 6 0.1720 0.6202 0.3432 1
O O7 6 0.2048 0.5118 0.8000 1
]
|
Ricci_MP
|
KSO3
|
14.9942
|
mp-623646
|
0
|
400799363645514.56
|
data_[Ti4Ni4Sn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Ni 1.9100 1.3500 0.7400
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.1448]
_cell_length_b [6.1448]
_cell_length_c [6.1448]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [TiNiSn]
_chemical_formula_sum '[Ti4 Ni4 Sn4]'
_cell_volume [232.0136]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.0000 0.0000 0.5000 1
Ni Ni1 4 0.0000 0.0000 0.0000 1
Sn Sn2 4 0.2500 0.2500 0.2500 1
]
|
Ricci_MP
|
TiNiSn
|
14.6029
|
mp-567060
|
0
|
285021336357255.6
|
data_[Al4Se4Br12N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Se 2.5500 1.1500 1.0133
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6847]
_cell_length_b [10.8578]
_cell_length_c [10.3554]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.1278]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AlSeBr3N]
_chemical_formula_sum '[Al4 Se4 Br12 N4]'
_cell_volume [794.6024]
_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 0.2297 0.6254 0.3475 1
Se Se1 4 0.1515 0.0318 0.1225 1
Br Br2 4 0.0528 0.1598 0.3475 1
Br Br3 4 0.3742 0.6944 0.9440 1
Br Br4 4 0.4129 0.0192 0.7931 1
N N5 4 0.1065 0.5459 0.4543 1
]
|
Ricci_MP
|
AlSeBr3N
|
14.4549
|
mp-19321
|
0
|
227169261021393.3
|
data_[Na12Mn2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [7.7730]
_cell_length_b [7.7730]
_cell_length_c [5.9699]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Na6MnO4]
_chemical_formula_sum '[Na12 Mn2 O8]'
_cell_volume [312.3697]
_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 6 0.0785 0.5393 0.6425 1
Na Na1 6 0.1396 0.8604 0.9747 1
Mn Mn2 2 0.3333 0.6667 0.2462 1
O O3 6 0.1871 0.3741 0.3643 1
O O4 2 0.3333 0.6667 0.9035 1
]
|
Ricci_MP
|
Na6MnO4
|
14.3563
|
mp-40134
|
0
|
481784756454731.7
|
data_[Zn3Si3H36O18F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Si 1.9000 1.1000 0.5400
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 [R-3]
_cell_length_a [9.5633]
_cell_length_b [9.5633]
_cell_length_c [9.8410]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [ZnSiH12(OF)6]
_chemical_formula_sum '[Zn3 Si3 H36 O18 F18]'
_cell_volume [779.4455]
_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
[
Zn Zn0 3 0.0000 0.0000 0.0000 1
Si Si1 3 0.0000 0.0000 0.5000 1
H H2 18 0.0133 0.1787 0.7793 1
H H3 18 0.0367 0.5789 0.7749 1
O O4 18 0.0037 0.8203 0.1223 1
F F5 18 0.0336 0.1608 0.6009 1
]
|
Ricci_MP
|
ZnSiH12(OF)6
|
14.6829
|
mp-23652
|
0
|
433644566020962.8
|
data_[Hg24S16I4Br8Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
Br 2.9600 1.1500 0.8825
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.3347]
_cell_length_b [9.7019]
_cell_length_c [13.2438]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Hg6S4IBr2Cl]
_chemical_formula_sum '[Hg24 S16 I4 Br8 Cl4]'
_cell_volume [1713.3822]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 8 0.1173 0.5145 0.3465 1
Hg Hg1 8 0.1543 0.0073 0.6198 1
Hg Hg2 4 0.0236 0.7500 0.8003 1
Hg Hg3 4 0.1919 0.2500 0.9723 1
S S4 8 0.0332 0.5011 0.7590 1
S S5 8 0.2435 0.0027 0.9666 1
I I6 4 0.0083 0.2500 0.5074 1
Br Br7 4 0.2157 0.2500 0.2178 1
Br Br8 4 0.2299 0.7500 0.2288 1
Cl Cl9 4 0.0028 0.7500 0.0012 1
]
|
Ricci_MP
|
Hg6S4IBr2Cl
|
14.6371
|
mp-770747
|
1
|
4886808662004.07
|
data_[Na48Cr16As8C32O128]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cr 1.6600 1.4000 0.9400
As 2.1800 1.1500 0.6600
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3]
_cell_length_a [14.1168]
_cell_length_b [14.1168]
_cell_length_c [14.1168]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [203]
_chemical_formula_structural [Na6Cr2As(CO4)4]
_chemical_formula_sum '[Na48 Cr16 As8 C32 O128]'
_cell_volume [2813.2398]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 48 0.0000 0.0000 0.2088 1
Cr Cr1 16 0.1250 0.1250 0.6250 1
As As2 8 0.0000 0.0000 0.0000 1
C C3 32 0.0897 0.0897 0.4103 1
O O4 96 0.0197 0.1043 0.3522 1
O O5 32 0.0705 0.0705 0.0705 1
]
|
Ricci_MP
|
Na6Cr2As(CO4)4
|
12.689
|
mp-7821
|
1
|
527017195406159.0
|
data_[V2Sb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.1401]
_cell_length_b [4.1401]
_cell_length_c [5.5909]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [VSb]
_chemical_formula_sum '[V2 Sb2]'
_cell_volume [82.9902]
_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 0.0000 0.0000 0.0000 1
Sb Sb1 2 0.3333 0.6667 0.2500 1
]
|
Ricci_MP
|
VSb
|
14.7218
|
mp-849260
|
0
|
718254324153065.8
|
data_[Re2H16I12N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
H 2.2000 0.2500 0.0000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4/mnc]
_cell_length_a [7.9087]
_cell_length_b [7.9087]
_cell_length_c [12.1728]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [128]
_chemical_formula_structural [ReH8(I3N)2]
_chemical_formula_sum '[Re2 H16 I12 N4]'
_cell_volume [761.3827]
_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
[
Re Re0 2 0.0000 0.0000 0.5000 1
H H1 16 0.0014 0.6067 0.2992 1
I I2 8 0.1964 0.7135 0.5000 1
I I3 4 0.0000 0.0000 0.2730 1
N N4 4 0.0000 0.5000 0.2500 1
]
|
Ricci_MP
|
ReH8(I3N)2
|
14.8563
|
mp-7595
|
0
|
870416443090306.0
|
data_[Ge4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.9713]
_cell_length_b [5.2396]
_cell_length_c [8.2460]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [GeF2]
_chemical_formula_sum '[Ge4 F8]'
_cell_volume [214.7916]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ge Ge0 4 0.2261 0.0253 0.1240 1
F F1 4 0.0344 0.6270 0.5307 1
F F2 4 0.0946 0.2538 0.2853 1
]
|
Ricci_MP
|
GeF2
|
14.9397
|
mp-37430
|
1
|
1446006771842270.8
|
data_[Na4S2O5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2673]
_cell_length_b [5.4831]
_cell_length_c [6.3458]
_cell_angle_alpha [88.2120]
_cell_angle_beta [85.2597]
_cell_angle_gamma [62.9850]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na4S2O5]
_chemical_formula_sum '[Na4 S2 O5]'
_cell_volume [162.7132]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.0138 0.9905 0.4643 1
Na Na1 1 0.0174 0.9971 0.9673 1
Na Na2 1 0.3493 0.2991 0.2452 1
Na Na3 1 0.6417 0.6804 0.7442 1
S S4 1 0.3227 0.3362 0.7816 1
S S5 1 0.7163 0.6464 0.2712 1
O O6 1 0.1808 0.6391 0.7111 1
O O7 1 0.2564 0.1793 0.6166 1
O O8 1 0.4409 0.8350 0.1431 1
O O9 1 0.6469 0.2368 0.7475 1
O O10 1 0.7938 0.3330 0.2219 1
]
|
Ricci_MP
|
Na4S2O5
|
15.1602
|
mp-554023
|
0
|
1198137308362660.2
|
data_[Be12B6O18F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [4.4691]
_cell_length_b [4.4691]
_cell_length_c [25.2394]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Be2BO3F]
_chemical_formula_sum '[Be12 B6 O18 F6]'
_cell_volume [436.5580]
_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
[
Be Be0 12 0.0000 0.0000 0.0629 1
B B1 6 0.0000 0.0000 0.2500 1
O O2 18 0.0000 0.3088 0.7500 1
F F3 6 0.0000 0.0000 0.0000 1
]
|
Ricci_MP
|
Be2BO3F
|
15.0785
|
mp-555860
|
0
|
93774934888512.4
|
data_[Eu4Ti4Cl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Ti 1.5400 1.4000 0.8517
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.8630]
_cell_length_b [3.9286]
_cell_length_c [10.2977]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.5122]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [EuTiClO3]
_chemical_formula_sum '[Eu4 Ti4 Cl4 O12]'
_cell_volume [382.5561]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Eu Eu0 4 0.2206 0.0000 0.2019 1
Ti Ti1 4 0.1192 0.5000 0.4354 1
Cl Cl2 4 0.1119 0.0000 0.9028 1
O O3 4 0.0764 0.5000 0.6193 1
O O4 4 0.1494 0.5000 0.2620 1
O O5 4 0.1669 0.0000 0.4404 1
]
|
Ricci_MP
|
EuTiClO3
|
13.9721
|
mp-566418
|
1
|
16359460439823.615
|
data_[Li3Mn3Fe3F18]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P321]
_cell_length_a [8.8419]
_cell_length_b [8.8419]
_cell_length_c [4.7275]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [150]
_chemical_formula_structural [LiMnFeF6]
_chemical_formula_sum '[Li3 Mn3 Fe3 F18]'
_cell_volume [320.0801]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.3333 0.6667 0.5046 1
Li Li1 1 0.0000 0.0000 0.0000 1
Mn Mn2 3 0.0000 0.3541 0.0000 1
Fe Fe3 3 0.0000 0.6869 0.5000 1
F F4 6 0.1081 0.8862 0.7569 1
F F5 6 0.1083 0.5768 0.7285 1
F F6 6 0.2159 0.7784 0.2783 1
]
|
Ricci_MP
|
LiMnFeF6
|
13.2138
|
mp-19579
|
0
|
1025311218952667.0
|
data_[Pr2Tl2Mo4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Tl 1.6200 1.9000 1.3325
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nnc]
_cell_length_a [6.4151]
_cell_length_b [6.4151]
_cell_length_c [9.7643]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [126]
_chemical_formula_structural [PrTl(MoO4)2]
_chemical_formula_sum '[Pr2 Tl2 Mo4 O16]'
_cell_volume [401.8340]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 2 0.0000 0.0000 0.0000 1
Tl Tl1 2 0.0000 0.0000 0.5000 1
Mo Mo2 4 0.0000 0.5000 0.2500 1
O O3 16 0.1147 0.3072 0.8604 1
]
|
Ricci_MP
|
PrTl(MoO4)2
|
15.0109
|
mp-36641
|
1
|
1437897424707505.0
|
data_[Cd2Ga12Te20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Ga 1.8100 1.3000 0.7600
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [13.7469]
_cell_length_b [6.1704]
_cell_length_c [13.3828]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1590]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Cd(Ga3Te5)2]
_chemical_formula_sum '[Cd2 Ga12 Te20]'
_cell_volume [1134.9609]
_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
[
Cd Cd0 2 0.0000 0.8997 0.5000 1
Ga Ga1 4 0.0978 0.9054 0.1985 1
Ga Ga2 4 0.1962 0.9101 0.8988 1
Ga Ga3 4 0.2016 0.4028 0.3997 1
Te Te4 4 0.0436 0.6182 0.3368 1
Te Te5 4 0.0508 0.1559 0.8439 1
Te Te6 4 0.1449 0.6378 0.0457 1
Te Te7 4 0.1532 0.1845 0.5649 1
Te Te8 4 0.2411 0.6355 0.7488 1
]
|
Ricci_MP
|
Cd(Ga3Te5)2
|
15.1577
|
mp-863880
|
0
|
700670373014668.0
|
data_[Li12V2Fe10O24]
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
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [5.0818]
_cell_length_b [8.8056]
_cell_length_c [10.0972]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.0093]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li6VFe5O12]
_chemical_formula_sum '[Li12 V2 Fe10 O24]'
_cell_volume [447.4203]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1158 0.1681 0.7524 1
Li Li1 4 0.1078 0.5001 0.7503 1
V V2 2 0.0000 0.0003 0.0000 1
Fe Fe3 4 0.0000 0.1679 0.5000 1
Fe Fe4 4 0.0000 0.3357 0.0000 1
Fe Fe5 2 0.0000 0.5015 0.5000 1
O O6 8 0.1239 0.3344 0.3904 1
O O7 8 0.1932 0.8347 0.1138 1
O O8 4 0.1404 0.0058 0.3934 1
O O9 4 0.1930 0.5002 0.1158 1
]
|
Ricci_MP
|
Li4VFe3O8
|
14.8455
|
mp-30948
|
0
|
255498493404936.28
|
data_[Tb4I12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2375]
_cell_length_b [8.6253]
_cell_length_c [13.5846]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.3180]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Tb(IO3)3]
_chemical_formula_sum '[Tb4 I12 O36]'
_cell_volume [834.3121]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.3277 0.2452 0.3535 1
I I1 4 0.1670 0.5442 0.6434 1
I I2 4 0.2345 0.0204 0.6098 1
I I3 4 0.3337 0.7051 0.3904 1
O O4 4 0.0307 0.1749 0.8619 1
O O5 4 0.1380 0.6642 0.4549 1
O O6 4 0.1609 0.0330 0.2685 1
O O7 4 0.1801 0.0780 0.4790 1
O O8 4 0.2726 0.2082 0.6757 1
O O9 4 0.3421 0.5257 0.3189 1
O O10 4 0.3513 0.6915 0.6770 1
O O11 4 0.4661 0.1691 0.0096 1
O O12 4 0.4818 0.5283 0.1140 1
]
|
Ricci_MP
|
Tb(IO3)3
|
14.4074
|
mp-19081
|
0
|
440857384924288.8
|
data_[Mn8Mo8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.6827]
_cell_length_b [9.6974]
_cell_length_c [7.2826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.2176]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MnMoO4]
_chemical_formula_sum '[Mn8 Mo8 O32]'
_cell_volume [724.4198]
_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 0.0000 0.1833 0.5000 1
Mn Mn1 4 0.2052 0.0000 0.8623 1
Mo Mo2 4 0.0000 0.2509 0.0000 1
Mo Mo3 4 0.2297 0.5000 0.5940 1
O O4 8 0.0422 0.1535 0.8090 1
O O5 8 0.1353 0.3484 0.5294 1
O O6 8 0.1377 0.3547 0.1063 1
O O7 4 0.1421 0.0000 0.5374 1
O O8 4 0.2016 0.0000 0.1523 1
]
|
Ricci_MP
|
MnMoO4
|
14.6443
|
mp-759680
|
1
|
919560810845055.6
|
data_[Li4Si8Bi4O24]
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
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.0714]
_cell_length_b [9.3811]
_cell_length_c [5.2916]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.6076]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiSi2BiO6]
_chemical_formula_sum '[Li4 Si8 Bi4 O24]'
_cell_volume [481.5159]
_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 0.0891 0.7500 1
Si Si1 8 0.2157 0.4089 0.7684 1
Bi Bi2 4 0.0000 0.2722 0.2500 1
O O3 8 0.1152 0.0931 0.1456 1
O O4 8 0.1407 0.2579 0.6794 1
O O5 8 0.1609 0.4785 0.0130 1
]
|
Ricci_MP
|
LiSi2BiO6
|
14.9636
|
mp-9697
|
0
|
474555601284548.8
|
data_[Cs12Ga2Sb6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ga 1.8100 1.3000 0.7600
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.2280]
_cell_length_b [6.5883]
_cell_length_c [13.0027]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.3431]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Cs6GaSb3]
_chemical_formula_sum '[Cs12 Ga2 Sb6]'
_cell_volume [943.0703]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.0841 0.7500 0.3686 1
Cs Cs1 2 0.1275 0.7500 0.6790 1
Cs Cs2 2 0.1372 0.7500 0.0224 1
Cs Cs3 2 0.2569 0.2500 0.2265 1
Cs Cs4 2 0.4393 0.7500 0.5446 1
Cs Cs5 2 0.4590 0.7500 0.9216 1
Ga Ga6 2 0.3225 0.2500 0.7206 1
Sb Sb7 2 0.1893 0.2500 0.8747 1
Sb Sb8 2 0.2154 0.2500 0.5172 1
Sb Sb9 2 0.4363 0.7500 0.2308 1
]
|
Ricci_MP
|
Cs6GaSb3
|
14.6763
|
mp-574122
|
0
|
985894136380064.6
|
data_[U4Al16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [4.3500]
_cell_length_b [6.2416]
_cell_length_c [13.8176]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [UAl4]
_chemical_formula_sum '[U4 Al16]'
_cell_volume [375.1611]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 4 0.0000 0.2500 0.8863 1
Al Al1 8 0.0000 0.0277 0.3021 1
Al Al2 4 0.0000 0.0000 0.5000 1
Al Al3 4 0.0000 0.2500 0.1092 1
]
|
Ricci_MP
|
UAl4
|
14.9938
|
mp-20131
|
1
|
2525505147444677.0
|
data_[Y1In3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.6547]
_cell_length_b [4.6547]
_cell_length_c [4.6547]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [YIn3]
_chemical_formula_sum '[Y1 In3]'
_cell_volume [100.8497]
_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
[
Y Y0 1 0.0000 0.0000 0.0000 1
In In1 3 0.0000 0.5000 0.5000 1
]
|
Ricci_MP
|
YIn3
|
15.4023
|
mp-767897
|
1
|
840557780680360.0
|
data_[Zn2Fe4As4H4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Fe 1.8300 1.4000 0.8525
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7520]
_cell_length_b [7.8113]
_cell_length_c [9.9544]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.3195]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnFe2As2(HO5)2]
_chemical_formula_sum '[Zn2 Fe4 As4 H4 O20]'
_cell_volume [394.3057]
_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
[
Zn Zn0 2 0.5000 0.0000 0.5000 1
Fe Fe1 4 0.0338 0.1372 0.7636 1
As As2 4 0.3909 0.6257 0.6327 1
H H3 4 0.1070 0.1187 0.4525 1
O O4 4 0.1140 0.1152 0.3568 1
O O5 4 0.2707 0.1341 0.7126 1
O O6 4 0.2723 0.6904 0.0047 1
O O7 4 0.2825 0.0547 0.0057 1
O O8 4 0.2937 0.6186 0.7550 1
]
|
Ricci_MP
|
ZnFe2As2(HO5)2
|
14.9246
|
mp-2209
|
0
|
2080701328448664.8
|
data_[Ce1Ga2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [4.2703]
_cell_length_b [4.2703]
_cell_length_c [4.2522]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [CeGa2]
_chemical_formula_sum '[Ce1 Ga2]'
_cell_volume [67.1517]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 1 0.0000 0.0000 0.0000 1
Ga Ga1 2 0.3333 0.6667 0.5000 1
]
|
Ricci_MP
|
CeGa2
|
15.3182
|
mp-973441
|
0
|
845648642191963.4
|
data_[La2Er6S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Er 1.2400 1.7500 1.0300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.0713]
_cell_length_b [3.9977]
_cell_length_c [11.3297]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7734]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [La(ErS2)3]
_chemical_formula_sum '[La2 Er6 S12]'
_cell_volume [474.7788]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.4506 0.2500 0.8052 1
Er Er1 2 0.0570 0.2500 0.6662 1
Er Er2 2 0.1778 0.7500 0.0002 1
Er Er3 2 0.3391 0.2500 0.4121 1
S S4 2 0.0207 0.2500 0.8877 1
S S5 2 0.1060 0.2500 0.4418 1
S S6 2 0.2317 0.7500 0.7701 1
S S7 2 0.3011 0.7500 0.2511 1
S S8 2 0.3777 0.2500 0.0364 1
S S9 2 0.4177 0.7500 0.5923 1
]
|
Ricci_MP
|
La(ErS2)3
|
14.9272
|
mp-706444
|
0
|
409762713857937.8
|
data_[Zn12P8H32O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.7600]
_cell_length_b [19.0564]
_cell_length_c [5.0939]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Zn3P2(H2O3)4]
_chemical_formula_sum '[Zn12 P8 H32 O48]'
_cell_volume [1044.4870]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 8 0.1421 0.5015 0.2150 1
Zn Zn1 4 0.2385 0.2500 0.5621 1
P P2 8 0.1029 0.0934 0.7266 1
H H3 8 0.0504 0.7099 0.3106 1
H H4 8 0.1140 0.6353 0.9451 1
H H5 8 0.1163 0.2100 0.1237 1
H H6 8 0.2391 0.6349 0.7883 1
O O7 8 0.0280 0.5783 0.1533 1
O O8 8 0.1060 0.0793 0.4282 1
O O9 8 0.1368 0.1699 0.7849 1
O O10 8 0.1719 0.6658 0.8455 1
O O11 8 0.1957 0.0395 0.8646 1
O O12 4 0.1065 0.7500 0.3069 1
O O13 4 0.1099 0.2500 0.2465 1
]
|
Ricci_MP
|
Zn3P2(H2O3)4
|
14.6125
|
mp-777225
|
0
|
740258257496203.1
|
data_[Li4Fe1W3O12]
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
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1876]
_cell_length_b [5.4853]
_cell_length_c [7.5293]
_cell_angle_alpha [94.2286]
_cell_angle_beta [90.2548]
_cell_angle_gamma [90.1124]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Fe(WO4)3]
_chemical_formula_sum '[Li4 Fe1 W3 O12]'
_cell_volume [213.6668]
_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 0.0033 0.5075 0.2567 1
Li Li1 1 0.4942 0.0848 0.6977 1
Li Li2 1 0.4991 0.0814 0.2291 1
Li Li3 1 0.9984 0.5535 0.6989 1
Fe Fe4 1 0.5016 0.5082 0.4996 1
W W5 1 0.0041 0.9990 0.4950 1
W W6 1 0.4983 0.5045 0.9999 1
W W7 1 0.9969 0.9992 0.9953 1
O O8 1 0.1172 0.9912 0.2474 1
O O9 1 0.1876 0.6771 0.9399 1
O O10 1 0.1948 0.2896 0.5635 1
O O11 1 0.2972 0.8078 0.5639 1
O O12 1 0.3190 0.1846 0.9427 1
O O13 1 0.3821 0.4820 0.2440 1
O O14 1 0.6192 0.4876 0.7613 1
O O15 1 0.6823 0.8063 0.0682 1
O O16 1 0.6994 0.1814 0.4493 1
O O17 1 0.8040 0.3098 0.0698 1
O O18 1 0.8220 0.6906 0.4530 1
O O19 1 0.8794 0.9962 0.7534 1
]
|
Ricci_MP
|
Li4Fe(WO4)3
|
14.8694
|
mp-767601
|
1
|
335774603579446.94
|
data_[Li12Mn4O10F4]
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
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.8711]
_cell_length_b [5.8830]
_cell_length_c [9.9143]
_cell_angle_alpha [95.4391]
_cell_angle_beta [93.5590]
_cell_angle_gamma [118.1046]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li6Mn2O5F2]
_chemical_formula_sum '[Li12 Mn4 O10 F4]'
_cell_volume [298.4681]
_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 0.0815 0.4198 0.3952 1
Li Li1 2 0.0923 0.8932 0.4205 1
Li Li2 2 0.2096 0.1313 0.0919 1
Li Li3 2 0.3203 0.8779 0.9018 1
Li Li4 2 0.3309 0.4150 0.8911 1
Li Li5 2 0.4712 0.1335 0.6074 1
Mn Mn6 2 0.2043 0.6203 0.1191 1
Mn Mn7 2 0.4408 0.6065 0.6228 1
O O8 2 0.0183 0.7512 0.0088 1
O O9 2 0.2516 0.2643 0.5141 1
O O10 2 0.2633 0.7488 0.5259 1
O O11 2 0.3691 0.4999 0.2510 1
O O12 2 0.4961 0.7541 0.0221 1
F F13 2 0.1012 0.4905 0.7616 1
F F14 2 0.3654 0.0301 0.2589 1
]
|
Ricci_MP
|
Li6Mn2O5F2
|
14.526
|
mp-31583
|
0
|
205741947489711.2
|
data_[Li4Co4P12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [8.4629]
_cell_length_b [8.6425]
_cell_length_c [8.7632]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [LiCo(PO3)3]
_chemical_formula_sum '[Li4 Co4 P12 O36]'
_cell_volume [640.9417]
_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 0.1523 0.1350 0.3846 1
Co Co1 4 0.1287 0.8551 0.1596 1
P P2 4 0.0297 0.3208 0.6826 1
P P3 4 0.1861 0.4790 0.1889 1
P P4 4 0.2022 0.8096 0.5604 1
O O5 4 0.0403 0.7744 0.6535 1
O O6 4 0.0905 0.6136 0.1317 1
O O7 4 0.1028 0.8725 0.9194 1
O O8 4 0.1184 0.3843 0.3183 1
O O9 4 0.1335 0.1926 0.6236 1
O O10 4 0.1394 0.4646 0.7358 1
O O11 4 0.1591 0.8624 0.4033 1
O O12 4 0.1896 0.0916 0.1558 1
O O13 4 0.2260 0.3637 0.0483 1
]
|
Ricci_MP
|
LiCo(PO3)3
|
14.3133
|
mp-770096
|
0
|
1279772563042364.2
|
data_[Mn8Fe4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [I4_1/amd]
_cell_length_a [5.8165]
_cell_length_b [5.8165]
_cell_length_c [9.5854]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [Mn2FeO4]
_chemical_formula_sum '[Mn8 Fe4 O16]'
_cell_volume [324.2911]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 8 0.0000 0.2500 0.6250 1
Fe Fe1 4 0.0000 0.0000 0.0000 1
O O2 16 0.0000 0.2278 0.3821 1
]
|
Ricci_MP
|
Mn2FeO4
|
15.1071
|
mp-973892
|
1
|
47530876001097.54
|
data_[Eu1Al1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.7682]
_cell_length_b [3.7682]
_cell_length_c [3.7682]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [EuAlO3]
_chemical_formula_sum '[Eu1 Al1 O3]'
_cell_volume [53.5040]
_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
[
Eu Eu0 1 0.5000 0.5000 0.5000 1
Al Al1 1 0.0000 0.0000 0.0000 1
O O2 3 0.0000 0.0000 0.5000 1
]
|
Ricci_MP
|
EuAlO3
|
13.677
|
mp-868642
|
1
|
381854367846318.5
|
data_[Li6V2B4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0390]
_cell_length_b [6.5003]
_cell_length_c [8.1009]
_cell_angle_alpha [73.1107]
_cell_angle_beta [89.5954]
_cell_angle_gamma [89.5534]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3V(BO3)2]
_chemical_formula_sum '[Li6 V2 B4 O12]'
_cell_volume [253.8870]
_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 0.1796 0.9079 0.9266 1
Li Li1 2 0.3201 0.0390 0.2613 1
Li Li2 2 0.3285 0.7444 0.6149 1
V V3 2 0.1505 0.5588 0.2738 1
B B4 2 0.1657 0.1663 0.5706 1
B B5 2 0.3359 0.3189 0.9115 1
O O6 2 0.1004 0.7737 0.4011 1
O O7 2 0.1949 0.1650 0.0274 1
O O8 2 0.2126 0.4811 0.7804 1
O O9 2 0.2805 0.2761 0.4106 1
O O10 2 0.2957 0.0058 0.6856 1
O O11 2 0.3863 0.6814 0.0870 1
]
|
Ricci_MP
|
Li3V(BO3)2
|
14.5819
|
mp-978275
|
1
|
2535333218404176.5
|
data_[Mg8B56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.9740]
_cell_length_b [10.4674]
_cell_length_c [8.1121]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [MgB7]
_chemical_formula_sum '[Mg8 B56]'
_cell_volume [507.2672]
_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
[
Mg Mg0 4 0.0000 0.2500 0.1362 1
Mg Mg1 4 0.2500 0.2500 0.7500 1
B B2 16 0.1554 0.0635 0.3368 1
B B3 16 0.2464 0.0778 0.5447 1
B B4 8 0.0000 0.0822 0.6764 1
B B5 8 0.0000 0.1409 0.8849 1
B B6 8 0.0000 0.1661 0.4757 1
]
|
Ricci_MP
|
MgB7
|
15.404
|
mp-558798
|
1
|
1372085978880376.2
|
data_[Bi2P2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.7805]
_cell_length_b [7.2831]
_cell_length_c [4.8116]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.8962]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BiPO4]
_chemical_formula_sum '[Bi2 P2 O8]'
_cell_volume [166.9126]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 2 0.1312 0.7500 0.1369 1
P P1 2 0.3400 0.2500 0.3321 1
O O2 4 0.1895 0.0851 0.1747 1
O O3 2 0.2969 0.2500 0.6467 1
O O4 2 0.3400 0.7500 0.6929 1
]
|
Ricci_MP
|
BiPO4
|
15.1374
|
mp-765255
|
0
|
543447465653438.3
|
data_[Li4V8O12F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.3951]
_cell_length_b [6.0171]
_cell_length_c [6.0222]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.4283]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [LiV2O3F]
_chemical_formula_sum '[Li4 V8 O12 F4]'
_cell_volume [310.7003]
_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 0.0063 0.5000 0.0157 1
Li Li1 2 0.3638 0.5000 0.6032 1
V V2 4 0.2595 0.2623 0.0092 1
V V3 2 0.0060 0.5000 0.4902 1
V V4 2 0.1303 0.0000 0.3883 1
O O5 4 0.4947 0.2398 0.2504 1
O O6 2 0.2345 0.5000 0.7480 1
O O7 2 0.2427 0.5000 0.2082 1
O O8 2 0.2485 0.0000 0.7786 1
O O9 2 0.2655 0.0000 0.2548 1
F F10 4 0.0091 0.2629 0.7529 1
]
|
Ricci_MP
|
LiV2O3F
|
14.7352
|
mp-743839
|
1
|
263694616097710.4
|
data_[Co2H2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.0381]
_cell_length_b [3.0381]
_cell_length_c [8.8785]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [CoHO2]
_chemical_formula_sum '[Co2 H2 O4]'
_cell_volume [70.9681]
_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
[
Co Co0 2 0.0000 0.0000 0.0000 1
H H1 2 0.3333 0.6667 0.2500 1
O O2 4 0.3333 0.6667 0.3864 1
]
|
Ricci_MP
|
CoHO2
|
14.4211
|
mp-1164
|
1
|
700615333101.27
|
data_[Th4C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.3546]
_cell_length_b [5.3546]
_cell_length_c [5.3546]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [ThC]
_chemical_formula_sum '[Th4 C4]'
_cell_volume [153.5260]
_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 0.0000 0.0000 0.0000 1
C C1 4 0.0000 0.0000 0.5000 1
]
|
Ricci_MP
|
ThC
|
11.8455
|
mp-566253
|
0
|
1169839734551880.0
|
data_[V4Cu4Se8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.2867]
_cell_length_b [8.9899]
_cell_length_c [8.6565]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0951]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [VCuSe2O7]
_chemical_formula_sum '[V4 Cu4 Se8 O28]'
_cell_volume [634.8973]
_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 0.3064 0.0074 0.5538 1
Cu Cu1 4 0.3703 0.6190 0.5134 1
Se Se2 4 0.1323 0.7318 0.7524 1
Se Se3 4 0.3288 0.1697 0.2178 1
O O4 4 0.1453 0.1077 0.4771 1
O O5 4 0.1798 0.6068 0.6184 1
O O6 4 0.2292 0.6016 0.2294 1
O O7 4 0.2770 0.6864 0.9242 1
O O8 4 0.4122 0.1557 0.7238 1
O O9 4 0.4204 0.0916 0.0676 1
O O10 4 0.4452 0.0932 0.3890 1
]
|
Ricci_MP
|
VCuSe2O7
|
15.0681
|
mp-10367
|
0
|
360626150588638.3
|
data_[Hf4Sb4Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Sb 2.0500 1.4500 0.8300
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.4891]
_cell_length_b [6.4891]
_cell_length_c [6.4891]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [HfSbRh]
_chemical_formula_sum '[Hf4 Sb4 Rh4]'
_cell_volume [273.2407]
_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 0.2500 0.2500 0.7500 1
Sb Sb1 4 0.0000 0.0000 0.0000 1
Rh Rh2 4 0.0000 0.0000 0.5000 1
]
|
Ricci_MP
|
HfSbRh
|
14.5571
|
mp-559795
|
0
|
134483974680506.84
|
data_[Rb14Na2Zn4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.2095]
_cell_length_b [9.5967]
_cell_length_c [11.4427]
_cell_angle_alpha [105.9476]
_cell_angle_beta [91.9962]
_cell_angle_gamma [108.7322]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Rb7NaZn2O6]
_chemical_formula_sum '[Rb14 Na2 Zn4 O12]'
_cell_volume [714.2886]
_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 0.0286 0.8682 0.3653 1
Rb Rb1 2 0.0348 0.5164 0.1883 1
Rb Rb2 2 0.0475 0.3351 0.4073 1
Rb Rb3 2 0.2067 0.9291 0.9082 1
Rb Rb4 2 0.4364 0.6608 0.9809 1
Rb Rb5 2 0.4758 0.4842 0.6867 1
Rb Rb6 2 0.4885 0.1233 0.6836 1
Na Na7 2 0.3065 0.1146 0.2154 1
Zn Zn8 2 0.0928 0.2483 0.9410 1
Zn Zn9 2 0.4192 0.7457 0.5615 1
O O10 2 0.1855 0.2557 0.1051 1
O O11 2 0.1866 0.8265 0.1202 1
O O12 2 0.2290 0.6645 0.4164 1
O O13 2 0.2813 0.3193 0.8362 1
O O14 2 0.3003 0.1726 0.4445 1
O O15 2 0.3434 0.7513 0.7235 1
]
|
Ricci_MP
|
Rb7NaZn2O6
|
14.1287
|
mp-31833
|
0
|
24181738191625.293
|
data_[Li4Fe6P8O28]
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 [P2_1/c]
_cell_length_a [7.4071]
_cell_length_b [7.9331]
_cell_length_c [9.6841]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.2127]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2Fe3(P2O7)2]
_chemical_formula_sum '[Li4 Fe6 P8 O28]'
_cell_volume [534.0062]
_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 0.2956 0.0820 0.3609 1
Fe Fe1 4 0.1933 0.1231 0.0216 1
Fe Fe2 2 0.0000 0.0000 0.5000 1
P P3 4 0.1193 0.7059 0.3059 1
P P4 4 0.4031 0.0501 0.7822 1
O O5 4 0.0083 0.2098 0.3590 1
O O6 4 0.0356 0.5815 0.3900 1
O O7 4 0.1568 0.6232 0.8814 1
O O8 4 0.2826 0.1084 0.6248 1
O O9 4 0.3220 0.6338 0.3089 1
O O10 4 0.3817 0.1715 0.8980 1
O O11 4 0.3884 0.5046 0.7002 1
]
|
Ricci_MP
|
Li2Fe3(P2O7)2
|
13.3835
|
mp-22345
|
0
|
67280346494362.0
|
data_[Ti1Cd1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Cd 1.6900 1.5500 1.0900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.0953]
_cell_length_b [4.0953]
_cell_length_c [4.0953]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [TiCdO3]
_chemical_formula_sum '[Ti1 Cd1 O3]'
_cell_volume [68.6832]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 1 0.5000 0.5000 0.5000 1
Cd Cd1 1 0.0000 0.0000 0.0000 1
O O2 3 0.0000 0.0000 0.5000 1
]
|
Ricci_MP
|
TiCdO3
|
13.8279
|
mp-770408
|
1
|
724499826752930.1
|
data_[Rb12Ti4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9155]
_cell_length_b [9.7558]
_cell_length_c [11.8167]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.3433]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb6Ti2O7]
_chemical_formula_sum '[Rb12 Ti4 O14]'
_cell_volume [665.9975]
_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 4 0.0341 0.1486 0.4188 1
Rb Rb1 4 0.2056 0.5262 0.4536 1
Rb Rb2 4 0.3951 0.2156 0.2780 1
Ti Ti3 4 0.3207 0.6382 0.8711 1
O O4 4 0.0559 0.6660 0.8676 1
O O5 4 0.2523 0.5896 0.7040 1
O O6 4 0.4984 0.2089 0.0715 1
O O7 2 0.5000 0.0000 0.5000 1
]
|
Ricci_MP
|
Rb6Ti2O7
|
14.86
|
mp-866606
|
0
|
449429560225197.75
|
data_[Ca12Sn12S36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.8793]
_cell_length_b [7.0330]
_cell_length_c [25.0187]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.1839]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaSnS3]
_chemical_formula_sum '[Ca12 Sn12 S36]'
_cell_volume [1521.1892]
_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
[
Ca Ca0 4 0.0580 0.2406 0.5474 1
Ca Ca1 4 0.1396 0.1721 0.2129 1
Ca Ca2 4 0.3512 0.6510 0.1741 1
Sn Sn3 4 0.1798 0.2181 0.3995 1
Sn Sn4 4 0.3733 0.6208 0.3492 1
Sn Sn5 4 0.4191 0.7236 0.4847 1
S S6 4 0.0400 0.5012 0.1385 1
S S7 4 0.1181 0.0980 0.8053 1
S S8 4 0.1744 0.0257 0.9689 1
S S9 4 0.1854 0.5319 0.6218 1
S S10 4 0.2235 0.5109 0.9887 1
S S11 4 0.3254 0.2109 0.1327 1
S S12 4 0.3769 0.5864 0.7700 1
S S13 4 0.4225 0.0956 0.7645 1
S S14 4 0.4651 0.2500 0.4038 1
]
|
Ricci_MP
|
CaSnS3
|
14.6527
|
mp-550759
|
0
|
989733005386792.4
|
data_[Rb4Cl4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.7769]
_cell_length_b [7.7769]
_cell_length_c [7.7769]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [RbClO4]
_chemical_formula_sum '[Rb4 Cl4 O16]'
_cell_volume [470.3533]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.0000 0.0000 1
Cl Cl1 4 0.0000 0.0000 0.5000 1
O O2 16 0.1088 0.1088 0.3912 1
]
|
Ricci_MP
|
RbClO4
|
14.9955
|
mp-13133
|
0
|
1325955282533540.0
|
data_[K8Ti4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [10.1940]
_cell_length_b [7.0362]
_cell_length_c [5.5134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [K2TiO3]
_chemical_formula_sum '[K8 Ti4 O12]'
_cell_volume [395.4611]
_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 0.1631 0.3519 0.7500 1
Ti Ti1 4 0.0000 0.0848 0.2500 1
O O2 8 0.1255 0.0000 0.0000 1
O O3 4 0.0000 0.3371 0.2500 1
]
|
Ricci_MP
|
K2TiO3
|
15.1225
|
mp-769753
|
1
|
1082071848203786.4
|
data_[Li8Cr2Fe6O16]
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
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.3879]
_cell_length_b [5.9634]
_cell_length_c [5.1686]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4188]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li4CrFe3O8]
_chemical_formula_sum '[Li8 Cr2 Fe6 O16]'
_cell_volume [301.9648]
_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 0.2494 0.0000 0.4979 1
Li Li1 4 0.2500 0.2500 0.0000 1
Cr Cr2 2 0.0000 0.0000 0.0000 1
Fe Fe3 4 0.0000 0.2498 0.5000 1
Fe Fe4 2 0.0000 0.5000 0.0000 1
O O5 8 0.1138 0.2490 0.2419 1
O O6 4 0.1135 0.0000 0.7446 1
O O7 4 0.1147 0.5000 0.7421 1
]
|
Ricci_MP
|
Li4CrFe3O8
|
15.0343
|
mp-866030
|
0
|
1768109074917814.8
|
data_[Eu1Si1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.7177]
_cell_length_b [3.7177]
_cell_length_c [3.7177]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [EuSiO3]
_chemical_formula_sum '[Eu1 Si1 O3]'
_cell_volume [51.3849]
_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
[
Eu Eu0 1 0.5000 0.5000 0.5000 1
Si Si1 1 0.0000 0.0000 0.0000 1
O O2 3 0.0000 0.0000 0.5000 1
]
|
Ricci_MP
|
EuSiO3
|
15.2475
|
mp-542503
|
0
|
225406901515142.1
|
data_[La18Sb10O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/n]
_cell_length_a [10.4731]
_cell_length_b [10.4731]
_cell_length_c [9.3978]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [85]
_chemical_formula_structural [La9(SbO)5]
_chemical_formula_sum '[La18 Sb10 O10]'
_cell_volume [1030.8113]
_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 8 0.0807 0.7279 0.9979 1
La La1 8 0.1036 0.2037 0.6564 1
La La2 2 0.0000 0.5000 0.3294 1
Sb Sb3 8 0.0974 0.1974 0.2983 1
Sb Sb4 2 0.0000 0.5000 0.6900 1
O O5 8 0.1208 0.2239 0.9092 1
O O6 2 0.0000 0.5000 0.0724 1
]
|
Ricci_MP
|
La9(SbO)5
|
14.353
|
mp-19199
|
1
|
360996853614228.0
|
data_[Ba2Sm4Ni2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sm 1.1700 1.8500 1.2290
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.8395]
_cell_length_b [5.9214]
_cell_length_c [11.6838]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [BaSm2NiO5]
_chemical_formula_sum '[Ba2 Sm4 Ni2 O10]'
_cell_volume [265.6317]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.5000 0.0000 1
Sm Sm1 4 0.0000 0.0000 0.2027 1
Ni Ni2 2 0.0000 0.5000 0.5000 1
O O3 8 0.0000 0.2589 0.3532 1
O O4 2 0.0000 0.0000 0.0000 1
]
|
Ricci_MP
|
BaSm2NiO5
|
14.5575
|
mp-31474
|
0
|
226484404834472.1
|
data_[Rb2Hg7]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [7.2390]
_cell_length_b [7.2390]
_cell_length_c [6.7987]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Rb2Hg7]
_chemical_formula_sum '[Rb2 Hg7]'
_cell_volume [308.5444]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.3333 0.6667 0.8478 1
Hg Hg1 6 0.1800 0.3599 0.3372 1
Hg Hg2 1 0.0000 0.0000 0.0000 1
]
|
Ricci_MP
|
Rb2Hg7
|
14.355
|
mp-558566
|
1
|
625903595859530.4
|
data_[Ba10Er4Zr2Al4O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Er 1.2400 1.7500 1.0300
Zr 1.3300 1.5500 0.8600
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [6.0173]
_cell_length_b [6.0173]
_cell_length_c [25.1707]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ba5Er2ZrAl2O13]
_chemical_formula_sum '[Ba10 Er4 Zr2 Al4 O26]'
_cell_volume [789.2864]
_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 0.0000 0.1373 1
Ba Ba1 4 0.3333 0.6667 0.4586 1
Ba Ba2 2 0.3333 0.6667 0.7500 1
Er Er3 4 0.3333 0.6667 0.6039 1
Zr Zr4 2 0.0000 0.0000 0.0000 1
Al Al5 4 0.3333 0.6667 0.3191 1
O O6 12 0.0103 0.5052 0.1581 1
O O7 12 0.1632 0.3264 0.5504 1
O O8 2 0.3333 0.6667 0.2500 1
]
|
Ricci_MP
|
Ba5Er2ZrAl2O13
|
14.7965
|
mp-766641
|
0
|
155069160357820.28
|
data_[Li12Fe4C12O36]
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
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [10.0028]
_cell_length_b [9.5141]
_cell_length_c [7.2504]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [Li3Fe(CO3)3]
_chemical_formula_sum '[Li12 Fe4 C12 O36]'
_cell_volume [689.9984]
_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 0.0873 1
Li Li1 4 0.2500 0.2218 0.9737 1
Li Li2 4 0.2500 0.4785 0.8723 1
Fe Fe3 4 0.2500 0.2680 0.4203 1
C C4 8 0.0113 0.2034 0.3566 1
C C5 4 0.2500 0.0046 0.7398 1
O O6 8 0.0523 0.3135 0.4504 1
O O7 8 0.1095 0.1292 0.2841 1
O O8 8 0.1104 0.3278 0.8374 1
O O9 4 0.2500 0.0181 0.9183 1
O O10 4 0.2500 0.1074 0.6252 1
O O11 4 0.2500 0.3755 0.1771 1
]
|
Ricci_MP
|
Li3Fe(CO3)3
|
14.1905
|
mp-776819
|
1
|
441035311436418.8
|
data_[Li4Fe4F20]
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 [Pnma]
_cell_length_a [9.1774]
_cell_length_b [5.3835]
_cell_length_c [7.9851]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiFeF5]
_chemical_formula_sum '[Li4 Fe4 F20]'
_cell_volume [394.5130]
_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 0.0190 0.7500 0.6995 1
Fe Fe1 4 0.2235 0.7500 0.0970 1
F F2 8 0.1061 0.5175 0.1825 1
F F3 8 0.1351 0.0196 0.5710 1
F F4 4 0.1618 0.7500 0.8773 1
]
|
Ricci_MP
|
LiFeF5
|
14.6445
|
mp-510122
|
0
|
155605471074548.72
|
data_[Ce4Pu16Co12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Pu 1.2800 1.7500 0.9675
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [9.4271]
_cell_length_b [11.3820]
_cell_length_c [5.7366]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [CePu4Co3]
_chemical_formula_sum '[Ce4 Pu16 Co12]'
_cell_volume [615.5290]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.0000 0.5000 0.2500 1
Pu Pu1 8 0.0938 0.2303 0.0000 1
Pu Pu2 8 0.2143 0.0800 0.5000 1
Co Co3 8 0.1584 0.3335 0.5000 1
Co Co4 4 0.0000 0.0000 0.2500 1
]
|
Ricci_MP
|
CePu4Co3
|
14.192
|
mp-775243
|
1
|
399989298466926.4
|
data_[Mn6Nb4Fe6O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Nb 1.6000 1.4500 0.8200
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.3216]
_cell_length_b [5.9077]
_cell_length_c [9.3422]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2657]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Mn3Nb2Fe3O16]
_chemical_formula_sum '[Mn6 Nb4 Fe6 O32]'
_cell_volume [569.5249]
_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 4 0.4142 0.2470 0.2874 1
Mn Mn1 2 0.3287 0.5000 0.7862 1
Nb Nb2 2 0.1688 0.5000 0.5037 1
Nb Nb3 2 0.3332 0.0000 0.0009 1
Fe Fe4 4 0.0812 0.2519 0.7878 1
Fe Fe5 2 0.1664 0.0000 0.2866 1
O O6 4 0.0830 0.2538 0.4008 1
O O7 4 0.2463 0.2863 0.6627 1
O O8 4 0.2665 0.2216 0.1650 1
O O9 4 0.4119 0.2497 0.9017 1
O O10 2 0.0227 0.5000 0.6567 1
O O11 2 0.1675 0.0000 0.9055 1
O O12 2 0.1724 0.5000 0.8927 1
O O13 2 0.3332 0.5000 0.3956 1
O O14 2 0.3391 0.0000 0.3915 1
O O15 2 0.4790 0.0000 0.1723 1
O O16 2 0.4923 0.5000 0.6914 1
O O17 2 0.4938 0.5000 0.1910 1
]
|
Ricci_MP
|
Mn3Nb2Fe3O16
|
14.602
|
mp-565468
|
0
|
254933422413171.7
|
data_[Li2Ca2Cr2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ca 1.0000 1.8000 1.1400
Cr 1.6600 1.4000 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [5.1945]
_cell_length_b [5.1945]
_cell_length_c [9.9137]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [LiCaCrF6]
_chemical_formula_sum '[Li2 Ca2 Cr2 F12]'
_cell_volume [231.6600]
_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 0.3333 0.6667 0.2500 1
Ca Ca1 2 0.0000 0.0000 0.0000 1
Cr Cr2 2 0.3333 0.6667 0.7500 1
F F3 12 0.0162 0.3626 0.6397 1
]
|
Ricci_MP
|
LiCaCrF6
|
14.4064
|
mp-11749
|
1
|
531332916402866.3
|
data_[Tm20Si8Sb8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Si 1.9000 1.1000 0.5400
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [14.9492]
_cell_length_b [7.7355]
_cell_length_c [7.7586]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Tm5(SiSb)2]
_chemical_formula_sum '[Tm20 Si8 Sb8]'
_cell_volume [897.1958]
_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 16 0.1248 0.1650 0.6645 1
Tm Tm1 4 0.0000 0.0000 0.0000 1
Si Si2 8 0.0000 0.1334 0.3678 1
Sb Sb3 8 0.2061 0.0000 0.0000 1
]
|
Ricci_MP
|
Tm5(SiSb)2
|
14.7254
|
mp-21106
|
0
|
408789285810229.3
|
data_[La4Yb4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Yb 1.1000 1.7500 1.0840
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.7635]
_cell_length_b [8.9684]
_cell_length_c [7.1672]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LaYbS3]
_chemical_formula_sum '[La4 Yb4 S12]'
_cell_volume [499.0246]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Yb Yb0 4 0.0000 0.0000 0.5000 1
La La1 4 0.0976 0.2500 0.0210 1
S S2 8 0.1924 0.5836 0.8152 1
S S3 4 0.0892 0.7500 0.3132 1
]
|
Ricci_MP
|
LaYbS3
|
14.6115
|
mp-778059
|
0
|
276873777567979.88
|
data_[Li8Fe4F20]
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 [Pnma]
_cell_length_a [7.4239]
_cell_length_b [5.4650]
_cell_length_c [9.5985]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Li2FeF5]
_chemical_formula_sum '[Li8 Fe4 F20]'
_cell_volume [389.4257]
_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 0.0669 0.2500 0.2806 1
Li Li1 4 0.0856 0.2500 0.5699 1
Fe Fe2 4 0.1826 0.2500 0.9513 1
F F3 8 0.1360 0.0036 0.4171 1
F F4 4 0.0000 0.0000 0.0000 1
F F5 4 0.1114 0.2500 0.7621 1
F F6 4 0.2372 0.7500 0.6475 1
]
|
Ricci_MP
|
Li2FeF5
|
14.4423
|
mp-767566
|
1
|
669603726266965.0
|
data_[Na4Tm2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Tm 1.2500 1.7500 1.0950
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.3328]
_cell_length_b [6.9362]
_cell_length_c [9.1933]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0689]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na2TmPCO7]
_chemical_formula_sum '[Na4 Tm2 P2 C2 O14]'
_cell_volume [339.9987]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.2341 0.5044 0.2237 1
Tm Tm1 2 0.2270 0.7500 0.6413 1
P P2 2 0.2909 0.2500 0.5811 1
C C3 2 0.2688 0.7500 0.9328 1
O O4 4 0.2031 0.0666 0.6602 1
O O5 2 0.0490 0.7500 0.8642 1
O O6 2 0.1820 0.2500 0.4207 1
O O7 2 0.2922 0.7500 0.0687 1
O O8 2 0.4164 0.7500 0.4282 1
O O9 2 0.4649 0.7500 0.8445 1
]
|
Ricci_MP
|
Na2TmPCO7
|
14.8258
|
mp-3074
|
0
|
529789472899116.5
|
data_[K8Ag8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [10.0325]
_cell_length_b [10.0325]
_cell_length_c [5.5497]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [KAgO]
_chemical_formula_sum '[K8 Ag8 O8]'
_cell_volume [558.5754]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0000 0.3218 0.5000 1
Ag Ag1 8 0.1477 0.1477 0.0000 1
O O2 8 0.0000 0.2942 0.0000 1
]
|
Ricci_MP
|
KAgO
|
14.7241
|
mp-770140
|
0
|
79452219657610.27
|
data_[Li8Fe10Sb6O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.6881]
_cell_length_b [6.1197]
_cell_length_c [9.8127]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7620]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Fe5Sb3O16]
_chemical_formula_sum '[Li8 Fe10 Sb6 O32]'
_cell_volume [641.7682]
_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 0.0082 0.0000 0.4976 1
Li Li1 2 0.0097 0.0000 0.0088 1
Li Li2 2 0.1746 0.5000 0.6035 1
Li Li3 2 0.3380 0.0000 0.1179 1
Fe Fe4 4 0.0849 0.2589 0.2835 1
Fe Fe5 2 0.1541 0.5000 0.0126 1
Fe Fe6 2 0.1672 0.0000 0.7830 1
Fe Fe7 2 0.3232 0.0000 0.4988 1
Sb Sb8 4 0.4153 0.2462 0.7835 1
Sb Sb9 2 0.3285 0.5000 0.2866 1
O O10 4 0.0688 0.2407 0.8963 1
O O11 4 0.2445 0.2756 0.1675 1
O O12 4 0.2695 0.2267 0.6583 1
O O13 4 0.4149 0.2608 0.4024 1
O O14 2 0.0164 0.5000 0.1713 1
O O15 2 0.1638 0.0000 0.4028 1
O O16 2 0.1699 0.5000 0.3985 1
O O17 2 0.3409 0.0000 0.8976 1
O O18 2 0.3409 0.5000 0.8944 1
O O19 2 0.4863 0.0000 0.6628 1
O O20 2 0.4916 0.5000 0.6792 1
O O21 2 0.4964 0.5000 0.1928 1
]
|
Ricci_MP
|
Li4Fe5Sb3O16
|
13.9001
|
mp-14306
|
1
|
7065624225068.38
|
data_[Lu16Fe8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Fe 1.8300 1.4000 0.8525
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.8020]
_cell_length_b [10.8020]
_cell_length_c [10.8020]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Lu2FeS4]
_chemical_formula_sum '[Lu16 Fe8 S32]'
_cell_volume [1260.3952]
_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
[
Lu Lu0 16 0.1250 0.1250 0.6250 1
Fe Fe1 8 0.0000 0.0000 0.0000 1
S S2 32 0.1231 0.1231 0.3769 1
]
|
Ricci_MP
|
Lu2FeS4
|
12.8492
|
mp-764367
|
0
|
175687617629333.94
|
data_[V16O8F40]
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 [Cc]
_cell_length_a [6.9171]
_cell_length_b [6.9177]
_cell_length_c [17.6289]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1284]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [V2OF5]
_chemical_formula_sum '[V16 O8 F40]'
_cell_volume [843.5425]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.0136 0.4995 0.5861 1
V V1 4 0.4909 0.4999 0.6553 1
V V2 4 0.4992 0.0090 0.4054 1
V V3 4 0.4994 0.4861 0.3361 1
O O4 4 0.2966 0.5000 0.0967 1
O O5 4 0.4984 0.2034 0.3467 1
F F6 4 0.0009 0.3279 0.4966 1
F F7 4 0.0018 0.2858 0.1602 1
F F8 4 0.0023 0.2857 0.6601 1
F F9 4 0.1716 0.0008 0.7467 1
F F10 4 0.2131 0.0021 0.9103 1
F F11 4 0.2187 0.0002 0.0927 1
F F12 4 0.2843 0.4981 0.4101 1
F F13 4 0.3222 0.4994 0.2484 1
F F14 4 0.4985 0.2191 0.8427 1
F F15 4 0.4994 0.1775 0.4984 1
]
|
Ricci_MP
|
V2OF5
|
14.2447
|
mp-505362
|
0
|
1045377483566273.6
|
data_[Ca4Lu8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Lu 1.2700 1.7500 1.0010
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.7906]
_cell_length_b [3.8360]
_cell_length_c [12.9878]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ca(LuS2)2]
_chemical_formula_sum '[Ca4 Lu8 S16]'
_cell_volume [637.2493]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.1314 0.2500 0.0834 1
Lu Lu1 4 0.1068 0.7500 0.4167 1
Lu Lu2 4 0.1469 0.7500 0.7976 1
S S3 4 0.0306 0.2500 0.8805 1
S S4 4 0.0342 0.7500 0.6176 1
S S5 4 0.2181 0.7500 0.2383 1
S S6 4 0.2418 0.2500 0.4726 1
]
|
Ricci_MP
|
Ca(LuS2)2
|
15.0193
|
mp-778194
|
1
|
425627637930744.7
|
data_[Ge8N8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [9.9683]
_cell_length_b [5.4117]
_cell_length_c [5.9743]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.0350]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Ge2N2O]
_chemical_formula_sum '[Ge8 N8 O4]'
_cell_volume [273.2096]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ge Ge0 4 0.2885 0.4247 0.3761 1
Ge Ge1 4 0.4626 0.0856 0.8672 1
N N2 4 0.1698 0.4766 0.0159 1
N N3 4 0.3676 0.1091 0.5015 1
O O4 4 0.4615 0.3879 0.9892 1
]
|
Ricci_MP
|
Ge2N2O
|
14.629
|
mp-780282
|
0
|
488564396889869.7
|
data_[Cd18B36O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [11.6617]
_cell_length_b [11.6617]
_cell_length_c [11.8234]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [Cd(BO2)2]
_chemical_formula_sum '[Cd18 B36 O72]'
_cell_volume [1392.5089]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 18 0.0215 0.3396 0.1702 1
B B1 18 0.0227 0.1324 0.6972 1
B B2 18 0.0455 0.1399 0.9579 1
O O3 18 0.0498 0.7922 0.1899 1
O O4 18 0.0633 0.4933 0.6270 1
O O5 18 0.1277 0.0211 0.1977 1
O O6 18 0.1345 0.0445 0.4574 1
]
|
Ricci_MP
|
Cd(BO2)2
|
14.6889
|
mp-771739
|
0
|
322873023334678.2
|
data_[Li3Mn1Sb4O12]
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
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.3043]
_cell_length_b [5.5853]
_cell_length_c [7.7163]
_cell_angle_alpha [85.9534]
_cell_angle_beta [89.9591]
_cell_angle_gamma [89.9510]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3Mn(SbO3)4]
_chemical_formula_sum '[Li3 Mn1 Sb4 O12]'
_cell_volume [228.0306]
_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 0.5003 0.0567 0.7828 1
Li Li1 1 0.5008 0.0616 0.2804 1
Li Li2 1 0.9996 0.5677 0.7837 1
Mn Mn3 1 0.9997 0.5611 0.2764 1
Sb Sb4 1 0.0003 0.9983 0.9902 1
Sb Sb5 1 0.0020 0.9908 0.5011 1
Sb Sb6 1 0.4980 0.4894 0.9897 1
Sb Sb7 1 0.4999 0.4869 0.5029 1
O O8 1 0.1242 0.9605 0.2417 1
O O9 1 0.1702 0.6550 0.5442 1
O O10 1 0.1949 0.2951 0.9144 1
O O11 1 0.3003 0.7894 0.9152 1
O O12 1 0.3293 0.1572 0.5475 1
O O13 1 0.3787 0.4605 0.2425 1
O O14 1 0.6349 0.4636 0.7448 1
O O15 1 0.6767 0.1658 0.0480 1
O O16 1 0.7005 0.7829 0.4183 1
O O17 1 0.8012 0.2860 0.4204 1
O O18 1 0.8214 0.6660 0.0411 1
O O19 1 0.8674 0.9646 0.7442 1
]
|
Ricci_MP
|
Li3Mn(SbO3)4
|
14.509
|
mp-673117
|
0
|
88834765461271.73
|
data_[Sn8P12O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.0137]
_cell_length_b [10.1679]
_cell_length_c [9.6053]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.7430]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sn2P3O10]
_chemical_formula_sum '[Sn8 P12 O40]'
_cell_volume [1028.7493]
_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
[
Sn Sn0 8 0.1812 0.4607 0.0842 1
P P1 8 0.1463 0.2728 0.6476 1
P P2 4 0.0000 0.1027 0.7500 1
O O3 8 0.0173 0.2016 0.6318 1
O O4 8 0.1114 0.3245 0.4825 1
O O5 8 0.1183 0.0220 0.8481 1
O O6 8 0.1763 0.3955 0.7566 1
O O7 8 0.2492 0.1672 0.7120 1
]
|
Ricci_MP
|
Sn2P3O10
|
13.9486
|
mp-771101
|
1
|
541963044897929.3
|
data_[Li6V2Co8O16]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.1757]
_cell_length_b [5.9961]
_cell_length_c [5.9956]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.1610]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3V(CoO2)4]
_chemical_formula_sum '[Li6 V2 Co8 O16]'
_cell_volume [295.3458]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2500 0.2500 0.5000 1
Li Li1 2 0.0000 0.0000 0.5000 1
V V2 2 0.0000 0.5000 0.0000 1
Co Co3 4 0.2500 0.2500 0.0000 1
Co Co4 2 0.0000 0.0000 0.0000 1
Co Co5 2 0.0000 0.5000 0.5000 1
O O6 8 0.0035 0.2603 0.2420 1
O O7 4 0.2303 0.5000 0.2299 1
O O8 4 0.2497 0.5000 0.7611 1
]
|
Ricci_MP
|
Li3V(CoO2)4
|
14.734
|
mp-770210
|
1
|
973810241527608.8
|
data_[Ca4Y8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Y 1.2200 1.8000 1.0400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.9762]
_cell_length_b [3.3834]
_cell_length_c [11.8291]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CaY2O4]
_chemical_formula_sum '[Ca4 Y8 O16]'
_cell_volume [399.2677]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.2492 0.7500 0.3512 1
Y Y1 4 0.0772 0.7500 0.1139 1
Y Y2 4 0.0790 0.7500 0.6111 1
O O3 4 0.0211 0.2500 0.7174 1
O O4 4 0.0794 0.7500 0.9213 1
O O5 4 0.1319 0.2500 0.4761 1
O O6 4 0.2104 0.2500 0.1863 1
]
|
Ricci_MP
|
CaY2O4
|
14.9885
|
mp-17605
|
0
|
122109110907076.69
|
data_[Cs2Nd2P8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
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 [P2_1]
_cell_length_a [7.2311]
_cell_length_b [9.3168]
_cell_length_c [8.9133]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.6026]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [CsNd(PO3)4]
_chemical_formula_sum '[Cs2 Nd2 P8 O24]'
_cell_volume [592.0789]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.1693 0.8272 0.1734 1
Nd Nd1 2 0.2999 0.9925 0.6977 1
P P2 2 0.1446 0.3650 0.5421 1
P P3 2 0.1916 0.4189 0.2260 1
P P4 2 0.4166 0.2177 0.0714 1
P P5 2 0.4394 0.6019 0.6238 1
O O6 2 0.0103 0.9631 0.8171 1
O O7 2 0.0430 0.9368 0.4927 1
O O8 2 0.1618 0.2293 0.6329 1
O O9 2 0.2240 0.2914 0.1099 1
O O10 2 0.2241 0.3330 0.3864 1
O O11 2 0.2879 0.4779 0.6367 1
O O12 2 0.3437 0.5294 0.2316 1
O O13 2 0.3481 0.7456 0.5939 1
O O14 2 0.3608 0.1448 0.9225 1
O O15 2 0.4245 0.8236 0.9075 1
O O16 2 0.4250 0.0479 0.4727 1
O O17 2 0.4527 0.0935 0.2002 1
]
|
Ricci_MP
|
CsNd(PO3)4
|
14.0867
|
mp-15016
|
0
|
480911933040007.4
|
data_[Nd32Si16Se24O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Si 1.9000 1.1000 0.5400
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [12.1958]
_cell_length_b [12.1958]
_cell_length_c [14.5422]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [Nd4Si2Se3O7]
_chemical_formula_sum '[Nd32 Si16 Se24 O56]'
_cell_volume [2162.9790]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 16 0.0000 0.2395 0.9588 1
Nd Nd1 16 0.1725 0.1725 0.5000 1
Si Si2 16 0.0000 0.1240 0.7186 1
Se Se3 16 0.1460 0.2500 0.1250 1
Se Se4 4 0.0000 0.0000 0.0000 1
Se Se5 4 0.0000 0.0000 0.5000 1
O O6 32 0.1185 0.1406 0.6661 1
O O7 16 0.0000 0.2262 0.7944 1
O O8 8 0.0000 0.0000 0.2347 1
]
|
Ricci_MP
|
Nd4Si2Se3O7
|
14.6821
|
mp-697170
|
0
|
791095854593140.0
|
data_[Mg4H24Br8N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.0121]
_cell_length_b [8.0468]
_cell_length_c [12.0061]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [MgH6(BrN)2]
_chemical_formula_sum '[Mg4 H24 Br8 N8]'
_cell_volume [580.8298]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0010 0.7500 0.0001 1
H H1 8 0.1358 0.6489 0.6150 1
H H2 8 0.2392 0.6494 0.1816 1
H H3 4 0.0863 0.2500 0.6016 1
H H4 4 0.2082 0.2500 0.2044 1
Br Br5 8 0.2217 0.5008 0.8868 1
N N6 4 0.2392 0.7500 0.6230 1
N N7 4 0.2481 0.2500 0.6291 1
]
|
Ricci_MP
|
MgH6(BrN)2
|
14.8982
|
mp-560585
|
0
|
742434732307057.1
|
data_[P6Ir2O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Ir 2.2000 1.3500 0.7650
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0958]
_cell_length_b [7.0613]
_cell_length_c [10.4746]
_cell_angle_alpha [98.3835]
_cell_angle_beta [92.4155]
_cell_angle_gamma [92.5294]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [P3IrO9]
_chemical_formula_sum '[P6 Ir2 O18]'
_cell_volume [372.0641]
_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
[
P P0 2 0.2373 0.3155 0.2285 1
P P1 2 0.4760 0.0384 0.8179 1
P P2 2 0.4988 0.6721 0.3613 1
Ir Ir3 1 0.0000 0.0000 0.0000 1
Ir Ir4 1 0.0000 0.5000 0.5000 1
O O5 2 0.0831 0.2989 0.3464 1
O O6 2 0.0981 0.2730 0.0964 1
O O7 2 0.1894 0.0690 0.8414 1
O O8 2 0.2086 0.3480 0.6205 1
O O9 2 0.3278 0.8838 0.0727 1
O O10 2 0.3347 0.6652 0.4774 1
O O11 2 0.3782 0.5242 0.2378 1
O O12 2 0.4584 0.8716 0.3104 1
O O13 2 0.4874 0.1832 0.2320 1
]
|
Ricci_MP
|
P3IrO9
|
14.8707
|
mp-752793
|
0
|
435523751449255.3
|
data_[Li8Ag4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ag 1.9300 1.6000 1.0867
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.8100]
_cell_length_b [2.9419]
_cell_length_c [7.6101]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Li2AgF3]
_chemical_formula_sum '[Li8 Ag4 F12]'
_cell_volume [286.7903]
_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 0.0089 0.7500 0.1482 1
Li Li1 4 0.0838 0.2500 0.4700 1
Ag Ag2 4 0.2446 0.7500 0.6638 1
F F3 4 0.0459 0.7500 0.6561 1
F F4 4 0.0879 0.2500 0.0459 1
F F5 4 0.1639 0.7500 0.3744 1
]
|
Ricci_MP
|
Li2AgF3
|
14.639
|
mp-15254
|
0
|
139325474661346.23
|
data_[Li36Al12F72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.4568]
_cell_length_b [8.5307]
_cell_length_c [10.0485]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.1063]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li3AlF6]
_chemical_formula_sum '[Li36 Al12 F72]'
_cell_volume [1236.0607]
_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
[
Li Li0 8 0.0252 0.3509 0.0441 1
Li Li1 8 0.1386 0.1436 0.2678 1
Li Li2 8 0.1669 0.2839 0.5544 1
Li Li3 8 0.2022 0.1409 0.9316 1
Li Li4 4 0.0000 0.1917 0.7500 1
Al Al5 8 0.1636 0.4980 0.7995 1
Al Al6 4 0.0000 0.0000 0.0000 1
F F7 8 0.0681 0.0048 0.6581 1
F F8 8 0.0714 0.1583 0.9385 1
F F9 8 0.0751 0.1547 0.4382 1
F F10 8 0.0793 0.4929 0.4276 1
F F11 8 0.0990 0.3446 0.7058 1
F F12 8 0.1048 0.3481 0.2001 1
F F13 8 0.2284 0.3454 0.3907 1
F F14 8 0.2334 0.3518 0.8959 1
F F15 8 0.2479 0.0167 0.3255 1
]
|
Ricci_MP
|
Li3AlF6
|
14.144
|
mp-6653
|
1
|
3583898472059034.0
|
data_[Ba8Er4Nb4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Er 1.2400 1.7500 1.0300
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.5210]
_cell_length_b [8.5210]
_cell_length_c [8.5210]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2ErNbO6]
_chemical_formula_sum '[Ba8 Er4 Nb4 O24]'
_cell_volume [618.6928]
_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 0.2500 0.2500 0.2500 1
Er Er1 4 0.0000 0.0000 0.0000 1
Nb Nb2 4 0.0000 0.0000 0.5000 1
O O3 24 0.0000 0.0000 0.2620 1
]
|
Ricci_MP
|
Ba2ErNbO6
|
15.5544
|
mp-775110
|
0
|
174714661769890.28
|
data_[Li4Ti6Co2O16]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [5.9435]
_cell_length_b [5.9435]
_cell_length_c [9.7625]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Li2Ti3CoO8]
_chemical_formula_sum '[Li4 Ti6 Co2 O16]'
_cell_volume [298.6539]
_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 0.4986 1
Li Li1 2 0.3333 0.6667 0.8896 1
Ti Ti2 6 0.1704 0.3408 0.2157 1
Co Co3 2 0.3333 0.6667 0.4922 1
O O4 6 0.0372 0.5186 0.3285 1
O O5 6 0.1598 0.3195 0.6071 1
O O6 2 0.0000 0.0000 0.3149 1
O O7 2 0.3333 0.6667 0.1047 1
]
|
Ricci_MP
|
Li2Ti3CoO8
|
14.2423
|
mp-24357
|
1
|
1210506987284758.0
|
data_[H12C4S4O16F12]
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
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.1079]
_cell_length_b [10.1140]
_cell_length_c [9.7745]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.2386]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H3CSO4F3]
_chemical_formula_sum '[H12 C4 S4 O16 F12]'
_cell_volume [595.9842]
_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 4 0.4040 0.0524 0.7264 1
H H1 4 0.4684 0.0865 0.3129 1
H H2 4 0.4958 0.5650 0.3518 1
C C3 4 0.0060 0.7306 0.5018 1
S S4 4 0.2983 0.2328 0.5241 1
O O5 4 0.3190 0.1293 0.4234 1
O O6 4 0.3480 0.1904 0.6695 1
O O7 4 0.4014 0.1398 0.0011 1
O O8 4 0.4349 0.5455 0.2512 1
F F9 4 0.0459 0.6334 0.4139 1
F F10 4 0.0778 0.6907 0.6333 1
F F11 4 0.1200 0.6601 0.9757 1
]
|
Ricci_MP
|
H3CSO4F3
|
15.083
|
mp-772699
|
0
|
291278091474302.6
|
data_[Li8Mn10Fe2O24]
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 [C2/m]
_cell_length_a [5.1979]
_cell_length_b [8.9171]
_cell_length_c [10.2846]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0554]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li4Mn5FeO12]
_chemical_formula_sum '[Li8 Mn10 Fe2 O24]'
_cell_volume [476.6921]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0963 0.2508 0.7511 1
Mn Mn1 4 0.0000 0.1640 0.5000 1
Mn Mn2 4 0.0000 0.3369 0.0000 1
Mn Mn3 2 0.0000 0.5000 0.5000 1
Fe Fe4 2 0.0000 0.0000 0.0000 1
O O5 8 0.1559 0.1771 0.1064 1
O O6 8 0.1605 0.3181 0.3927 1
O O7 4 0.1623 0.5000 0.0957 1
O O8 4 0.1739 0.0000 0.4085 1
]
|
Ricci_MP
|
Li4Mn5FeO12
|
14.4643
|
mp-23614
|
1
|
1410352841624089.0
|
data_[Sr4Nb8Bi8O36]
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
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [25.4047]
_cell_length_b [5.6476]
_cell_length_c [5.6885]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [SrNb2Bi2O9]
_chemical_formula_sum '[Sr4 Nb8 Bi8 O36]'
_cell_volume [816.1610]
_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 0.2516 0.9834 1
Nb Nb1 8 0.0827 0.2487 0.4753 1
Bi Bi2 8 0.2003 0.2862 0.0656 1
O O3 8 0.0653 0.4758 0.7160 1
O O4 8 0.0863 0.0290 0.1691 1
O O5 8 0.1551 0.3311 0.4379 1
O O6 8 0.2493 0.0216 0.2744 1
O O7 4 0.0000 0.1935 0.4340 1
]
|
Ricci_MP
|
SrNb2Bi2O9
|
15.1493
|
mp-22672
|
1
|
389362452089444.5
|
data_[Ce4C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.1921]
_cell_length_b [5.1921]
_cell_length_c [5.1921]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CeC]
_chemical_formula_sum '[Ce4 C4]'
_cell_volume [139.9712]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.0000 0.0000 0.0000 1
C C1 4 0.0000 0.0000 0.5000 1
]
|
Ricci_MP
|
CeC
|
14.5904
|
mp-769025
|
0
|
227249182154110.25
|
data_[K8Mg8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mg 1.3100 1.5000 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_32_12]
_cell_length_a [6.4905]
_cell_length_b [6.4905]
_cell_length_c [10.3935]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [96]
_chemical_formula_structural [K2Mg2O3]
_chemical_formula_sum '[K8 Mg8 O12]'
_cell_volume [437.8489]
_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 0.0671 0.2633 0.8621 1
Mg Mg1 8 0.0728 0.2223 0.3823 1
O O2 8 0.0286 0.7356 0.0647 1
O O3 4 0.1168 0.8832 0.7500 1
]
|
Ricci_MP
|
K2Mg2O3
|
14.3565
|
mp-3372
|
0
|
229320779766910.38
|
data_[Rb8S4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.9761]
_cell_length_b [6.0783]
_cell_length_c [10.6545]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Rb2SO4]
_chemical_formula_sum '[Rb8 S4 O16]'
_cell_volume [516.5464]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0085 0.7500 0.2998 1
Rb Rb1 4 0.1739 0.2500 0.0884 1
S S2 4 0.2352 0.2500 0.4181 1
O O3 8 0.2000 0.5486 0.8529 1
O O4 4 0.0484 0.2500 0.4160 1
O O5 4 0.2018 0.7500 0.0511 1
]
|
Ricci_MP
|
Rb2SO4
|
14.3604
|
mp-1169
|
1
|
605238150612310.5
|
data_[Sc1Cu1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.2554]
_cell_length_b [3.2554]
_cell_length_c [3.2554]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [ScCu]
_chemical_formula_sum '[Sc1 Cu1]'
_cell_volume [34.4989]
_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 0.5000 0.5000 0.5000 1
Cu Cu1 1 0.0000 0.0000 0.0000 1
]
|
Ricci_MP
|
ScCu
|
14.7819
|
mp-540760
|
1
|
72978308534893.19
|
data_[Fe4P4Cl32]
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
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [6.3378]
_cell_length_b [13.9698]
_cell_length_c [14.4019]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [FePCl8]
_chemical_formula_sum '[Fe4 P4 Cl32]'
_cell_volume [1275.1146]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.2735 0.0264 0.2500 1
P P1 4 0.0452 0.7500 0.0000 1
Cl Cl2 8 0.1346 0.1484 0.5503 1
Cl Cl3 8 0.2250 0.6981 0.0986 1
Cl Cl4 8 0.4027 0.5380 0.6220 1
Cl Cl5 4 0.0703 0.5037 0.2500 1
Cl Cl6 4 0.3416 0.1829 0.2500 1
]
|
Ricci_MP
|
FePCl8
|
13.8632
|
mp-1434
|
0
|
849033947965973.4
|
data_[Mo3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.1906]
_cell_length_b [3.1906]
_cell_length_c [21.3182]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [MoS2]
_chemical_formula_sum '[Mo3 S6]'
_cell_volume [187.9481]
_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
[
Mo Mo0 3 0.0000 0.0000 0.9998 1
S S1 3 0.0000 0.0000 0.2597 1
S S2 3 0.0000 0.0000 0.4065 1
]
|
Ricci_MP
|
MoS2
|
14.9289
|
mp-25483
|
1
|
577832269198466.1
|
data_[Li1Co1W2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.9827]
_cell_length_b [5.6086]
_cell_length_c [5.8689]
_cell_angle_alpha [69.9024]
_cell_angle_beta [89.1717]
_cell_angle_gamma [65.6806]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiCo(WO4)2]
_chemical_formula_sum '[Li1 Co1 W2 O8]'
_cell_volume [138.8021]
_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 0.9634 0.0611 0.2874 1
Co Co1 1 0.4945 0.0043 0.9830 1
W W2 1 0.2683 0.4765 0.3327 1
W W3 1 0.7324 0.5205 0.6634 1
O O4 1 0.1763 0.2851 0.6704 1
O O5 1 0.2383 0.2525 0.1815 1
O O6 1 0.2879 0.7780 0.0761 1
O O7 1 0.3289 0.7151 0.5372 1
O O8 1 0.6762 0.2838 0.4510 1
O O9 1 0.7068 0.2274 0.9316 1
O O10 1 0.7444 0.7463 0.8152 1
O O11 1 0.8315 0.7237 0.3276 1
]
|
Ricci_MP
|
LiCo(WO4)2
|
14.7618
|
mp-19173
|
1
|
362353073437193.6
|
data_[U4Mn4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [6.7434]
_cell_length_b [7.0055]
_cell_length_c [6.8555]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [UMnO4]
_chemical_formula_sum '[U4 Mn4 O16]'
_cell_volume [323.8595]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 4 0.0000 0.2500 0.9826 1
Mn Mn1 4 0.0000 0.0000 0.5000 1
O O2 8 0.0000 0.0138 0.1868 1
O O3 8 0.2066 0.2500 0.5194 1
]
|
Ricci_MP
|
UMnO4
|
14.5591
|
mp-2850
|
1
|
247220455002014.25
|
data_[B4Os2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [2.8873]
_cell_length_b [4.7092]
_cell_length_c [4.0912]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [B2Os]
_chemical_formula_sum '[B4 Os2]'
_cell_volume [55.6277]
_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
[
B B0 4 0.0000 0.1941 0.6380 1
Os Os1 2 0.0000 0.0000 0.1550 1
]
|
Ricci_MP
|
B2Os
|
14.3931
|
mp-777474
|
0
|
537550016213381.7
|
data_[Li4Fe4F16]
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 [Pnma]
_cell_length_a [11.1182]
_cell_length_b [5.6939]
_cell_length_c [4.9512]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiFeF4]
_chemical_formula_sum '[Li4 Fe4 F16]'
_cell_volume [313.4393]
_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 0.0717 0.7500 0.5980 1
Fe Fe1 4 0.2429 0.2500 0.5426 1
F F2 8 0.1836 0.5203 0.7702 1
F F3 4 0.0924 0.2500 0.3695 1
F F4 4 0.1126 0.7500 0.2346 1
]
|
Ricci_MP
|
LiFeF4
|
14.7304
|
mp-763970
|
0
|
261459981412088.6
|
data_[V4O7F5]
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 [P1]
_cell_length_a [5.1854]
_cell_length_b [5.3515]
_cell_length_c [7.4060]
_cell_angle_alpha [92.7705]
_cell_angle_beta [90.2424]
_cell_angle_gamma [90.5639]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [V4O7F5]
_chemical_formula_sum '[V4 O7 F5]'
_cell_volume [205.2613]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 1 0.4668 0.4732 0.0237 1
V V1 1 0.5347 0.4712 0.5194 1
V V2 1 0.9699 0.9829 0.0029 1
V V3 1 0.9713 0.9733 0.5132 1
O O4 1 0.2946 0.2176 0.9581 1
O O5 1 0.4162 0.5047 0.2452 1
O O6 1 0.5870 0.4983 0.7405 1
O O7 1 0.7166 0.7974 0.0346 1
O O8 1 0.7181 0.2157 0.4539 1
O O9 1 0.7867 0.7172 0.4529 1
O O10 1 0.9242 0.0026 0.7378 1
F F11 1 0.0958 0.0073 0.2533 1
F F12 1 0.2108 0.3097 0.5363 1
F F13 1 0.2178 0.7106 0.9467 1
F F14 1 0.2933 0.8087 0.5355 1
F F15 1 0.7962 0.3097 0.0459 1
]
|
Ricci_MP
|
V4O7F5
|
14.4174
|
mp-568790
|
0
|
403747520623295.3
|
data_[Ca112Ga8As88]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ga 1.8100 1.3000 0.7600
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [15.7144]
_cell_length_b [15.7144]
_cell_length_c [21.2712]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [Ca14GaAs11]
_chemical_formula_sum '[Ca112 Ga8 As88]'
_cell_volume [5252.7811]
_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
[
Ca Ca0 32 0.0237 0.6274 0.6181 1
Ca Ca1 32 0.0439 0.6766 0.9543 1
Ca Ca2 32 0.1555 0.1799 0.0319 1
Ca Ca3 16 0.1481 0.2500 0.8750 1
Ga Ga4 8 0.0000 0.0000 0.0000 1
As As5 32 0.0038 0.6364 0.3167 1
As As6 32 0.1297 0.2250 0.1720 1
As As7 16 0.1337 0.6337 0.5000 1
As As8 8 0.0000 0.0000 0.2500 1
]
|
Ricci_MP
|
Ca14GaAs11
|
14.6061
|
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