Material ID
string | dope_type
string | pf_at_500K
string | CIF
string | Database
string | Reduced Formula
string | norm_pf_at_500K
string |
|---|---|---|---|---|---|---|
mp-560909
|
0
|
85270051262908.02
|
data_[Na4Li4Yb8F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
Yb 1.1000 1.7500 1.0840
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [10.0005]
_cell_length_b [8.5232]
_cell_length_c [7.3087]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [NaLiYb2F8]
_chemical_formula_sum '[Na4 Li4 Yb8 F32]'
_cell_volume [622.9638]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.3310 0.7500 1
Li Li1 4 0.0000 0.0000 0.0000 1
Yb Yb2 8 0.1867 0.2529 0.2500 1
F F3 16 0.1369 0.2019 0.5466 1
F F4 8 0.2091 0.4845 0.7500 1
F F5 4 0.0000 0.0877 0.2500 1
F F6 4 0.0000 0.4159 0.2500 1
]
|
Ricci_MP
|
NaLiYb2F8
|
13.9308
|
mp-757032
|
1
|
528499555311652.5
|
data_[Cs12Er4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Er 1.2400 1.7500 1.0300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.0158]
_cell_length_b [12.9106]
_cell_length_c [7.6308]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.4766]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs3ErO3]
_chemical_formula_sum '[Cs12 Er4 O12]'
_cell_volume [773.9126]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.2090 0.5000 1
Cs Cs1 4 0.0000 0.2618 0.0000 1
Cs Cs2 4 0.1408 0.5000 0.3498 1
Er Er3 4 0.1707 0.0000 0.1485 1
O O4 8 0.2015 0.3660 0.7355 1
O O5 4 0.0991 0.0000 0.8580 1
]
|
Ricci_MP
|
Cs3ErO3
|
14.723
|
mp-772369
|
1
|
22576605135207.25
|
data_[Li4Mn6W2O16]
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
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [6.0512]
_cell_length_b [6.0512]
_cell_length_c [9.8904]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Li2Mn3WO8]
_chemical_formula_sum '[Li4 Mn6 W2 O16]'
_cell_volume [313.6397]
_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 0.4853 1
Li Li1 2 0.3333 0.6667 0.9065 1
Mn Mn2 6 0.1704 0.3407 0.2133 1
W W3 2 0.3333 0.6667 0.4860 1
O O4 6 0.0396 0.5198 0.3559 1
O O5 6 0.1735 0.3470 0.5861 1
O O6 2 0.0000 0.0000 0.2953 1
O O7 2 0.3333 0.6667 0.1147 1
]
|
Ricci_MP
|
Li2Mn3WO8
|
13.3537
|
mp-673255
|
0
|
686818858935634.8
|
data_[Cu9Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.8698]
_cell_length_b [3.9069]
_cell_length_c [26.2694]
_cell_angle_alpha [85.8524]
_cell_angle_beta [89.7845]
_cell_angle_gamma [60.3422]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cu9Se8]
_chemical_formula_sum '[Cu9 Se8]'
_cell_volume [343.9886]
_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
[
Cu Cu0 1 0.1258 0.8437 0.2852 1
Cu Cu1 1 0.2488 0.5959 0.6567 1
Cu Cu2 1 0.2747 0.4348 0.8468 1
Cu Cu3 1 0.4032 0.3198 0.0421 1
Cu Cu4 1 0.5001 0.0940 0.4099 1
Cu Cu5 1 0.6299 0.8488 0.7815 1
Cu Cu6 1 0.7277 0.6726 0.9680 1
Cu Cu7 1 0.7517 0.5905 0.1617 1
Cu Cu8 1 0.8749 0.3438 0.5345 1
Se Se9 1 0.0616 0.9978 0.0043 1
Se Se10 1 0.1588 0.7771 0.3773 1
Se Se11 1 0.2875 0.5290 0.7495 1
Se Se12 1 0.4121 0.2703 0.1318 1
Se Se13 1 0.5335 0.0269 0.5018 1
Se Se14 1 0.6171 0.7551 0.8780 1
Se Se15 1 0.7847 0.5260 0.2535 1
Se Se16 1 0.9084 0.2769 0.6264 1
]
|
Ricci_MP
|
Cu9Se8
|
14.8368
|
mp-1675
|
0
|
238626356889297.2
|
data_[Ho12Ge16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.0537]
_cell_length_b [10.6611]
_cell_length_c [14.2642]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ho3Ge4]
_chemical_formula_sum '[Ho12 Ge16]'
_cell_volume [616.4565]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 8 0.0000 0.3296 0.0968 1
Ho Ho1 4 0.0000 0.0453 0.2500 1
Ge Ge2 8 0.0000 0.3809 0.6084 1
Ge Ge3 4 0.0000 0.0000 0.0000 1
Ge Ge4 4 0.0000 0.2257 0.7500 1
]
|
Ricci_MP
|
Ho3Ge4
|
14.3777
|
mp-763780
|
0
|
41395010213068.32
|
data_[Fe2P6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9425]
_cell_length_b [7.2194]
_cell_length_c [7.3243]
_cell_angle_alpha [83.8042]
_cell_angle_beta [84.5039]
_cell_angle_gamma [76.4820]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Fe(PO3)3]
_chemical_formula_sum '[Fe2 P6 O18]'
_cell_volume [353.8951]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.4284 0.8491 0.8166 1
P P1 2 0.1379 0.2309 0.6989 1
P P2 2 0.2447 0.5576 0.1484 1
P P3 2 0.4455 0.7768 0.3663 1
O O4 2 0.0121 0.5982 0.1938 1
O O5 2 0.0624 0.1996 0.5275 1
O O6 2 0.2013 0.0643 0.8457 1
O O7 2 0.2903 0.6794 0.9763 1
O O8 2 0.3189 0.3446 0.1471 1
O O9 2 0.3280 0.3348 0.6630 1
O O10 2 0.3320 0.6220 0.3219 1
O O11 2 0.3942 0.8075 0.5672 1
O O12 2 0.4047 0.9529 0.2295 1
]
|
Ricci_MP
|
Fe(PO3)3
|
13.6169
|
mp-567650
|
1
|
530355667029659.75
|
data_[Mn2Fe1C6N6]
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
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-31m]
_cell_length_a [6.0367]
_cell_length_b [6.0367]
_cell_length_c [6.4280]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [162]
_chemical_formula_structural [Mn2Fe(CN)6]
_chemical_formula_sum '[Mn2 Fe1 C6 N6]'
_cell_volume [202.8624]
_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
[
Mn Mn0 2 0.3333 0.6667 0.5000 1
Fe Fe1 1 0.0000 0.0000 0.0000 1
C C2 6 0.0000 0.2427 0.1789 1
N N3 6 0.0000 0.3824 0.3091 1
]
|
Ricci_MP
|
Mn2Fe(CN)6
|
14.7246
|
mp-2537
|
0
|
121691637509668.5
|
data_[Nd8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.9180]
_cell_length_b [7.9180]
_cell_length_c [7.9180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [NdS2]
_chemical_formula_sum '[Nd8 S16]'
_cell_volume [496.4176]
_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 8 0.0000 0.0000 0.0000 1
S S1 16 0.1250 0.1250 0.6250 1
]
|
Ricci_MP
|
NdS2
|
14.0853
|
mp-675066
|
1
|
41709542625917.55
|
data_[Nb12Ir4Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Ir 2.2000 1.3500 0.7650
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [12.0723]
_cell_length_b [6.9572]
_cell_length_c [15.2320]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.2893]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Nb3IrSe8]
_chemical_formula_sum '[Nb12 Ir4 Se32]'
_cell_volume [1183.7299]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 4 0.1228 0.0929 0.5022 1
Nb Nb1 4 0.3862 0.3675 0.4999 1
Nb Nb2 4 0.3894 0.1029 0.9977 1
Ir Ir3 4 0.1011 0.3493 0.0003 1
Se Se4 4 0.0997 0.8825 0.6313 1
Se Se5 4 0.1073 0.6185 0.1153 1
Se Se6 4 0.1530 0.3964 0.4012 1
Se Se7 4 0.1577 0.1393 0.8851 1
Se Se8 4 0.3260 0.3715 0.0994 1
Se Se9 4 0.3570 0.1185 0.6192 1
Se Se10 4 0.3921 0.8668 0.8694 1
Se Se11 4 0.4109 0.6201 0.3807 1
]
|
Ricci_MP
|
Nb3IrSe8
|
13.6202
|
mp-763551
|
1
|
15091020574708.984
|
data_[Mn12V6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [6.1439]
_cell_length_b [6.1439]
_cell_length_c [15.1862]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Mn2VO4]
_chemical_formula_sum '[Mn12 V6 O24]'
_cell_volume [496.4484]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 9 0.1678 0.3356 0.2089 1
Mn Mn1 3 0.0000 0.0000 0.7451 1
V V2 3 0.0000 0.0000 0.0058 1
V V3 3 0.0000 0.0000 0.3787 1
O O4 9 0.0352 0.5176 0.1186 1
O O5 9 0.1743 0.3485 0.9643 1
O O6 3 0.0000 0.0000 0.1332 1
O O7 3 0.0000 0.0000 0.6120 1
]
|
Ricci_MP
|
Mn2VO4
|
13.1787
|
mp-559610
|
1
|
563367911006577.1
|
data_[Rb8Na4Al8P12O48]
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
Al 1.6100 1.2500 0.6750
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 [4.9117]
_cell_length_b [8.3359]
_cell_length_c [28.7291]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4970]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb2NaAl2(PO4)3]
_chemical_formula_sum '[Rb8 Na4 Al8 P12 O48]'
_cell_volume [1176.2279]
_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 0.2627 0.5208 0.1709 1
Rb Rb1 4 0.2728 0.6435 0.5475 1
Na Na2 4 0.2215 0.0520 0.4531 1
Al Al3 4 0.1891 0.6856 0.3954 1
Al Al4 4 0.2673 0.5304 0.7076 1
P P5 4 0.2261 0.7151 0.2909 1
P P6 4 0.2429 0.1603 0.8567 1
P P7 4 0.3015 0.1926 0.5483 1
O O8 4 0.0308 0.1457 0.8174 1
O O9 4 0.0727 0.1568 0.2082 1
O O10 4 0.1462 0.2476 0.0930 1
O O11 4 0.1929 0.0248 0.8950 1
O O12 4 0.2224 0.2101 0.0053 1
O O13 4 0.2328 0.1785 0.3814 1
O O14 4 0.2452 0.6267 0.7636 1
O O15 4 0.2646 0.0113 0.5423 1
O O16 4 0.3054 0.7372 0.8422 1
O O17 4 0.3864 0.7263 0.9401 1
O O18 4 0.4215 0.5890 0.2718 1
O O19 4 0.4655 0.6284 0.6622 1
]
|
Ricci_MP
|
Rb2NaAl2(PO4)3
|
14.7508
|
mp-975649
|
0
|
19348319551761.043
|
data_[Li2Tm6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Tm 1.2500 1.7500 1.0950
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [6.9017]
_cell_length_b [6.9017]
_cell_length_c [5.4558]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [LiTm3]
_chemical_formula_sum '[Li2 Tm6]'
_cell_volume [225.0609]
_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 0.7500 1
Tm Tm1 6 0.1681 0.3363 0.2500 1
]
|
Ricci_MP
|
LiTm3
|
13.2866
|
mp-862689
|
0
|
94738219766123.08
|
data_[Cs6Rb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Rb 0.8200 2.3500 1.6600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [10.7476]
_cell_length_b [10.7476]
_cell_length_c [8.7148]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Cs3Rb]
_chemical_formula_sum '[Cs6 Rb2]'
_cell_volume [871.7826]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 6 0.1678 0.3357 0.2500 1
Rb Rb1 2 0.3333 0.6667 0.7500 1
]
|
Ricci_MP
|
Cs3Rb
|
13.9765
|
mp-18982
|
0
|
199865052829192.0
|
data_[Sr18Ni6Ir6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ni 1.9100 1.3500 0.7400
Ir 2.2000 1.3500 0.7650
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [9.6720]
_cell_length_b [9.6720]
_cell_length_c [11.3148]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Sr3NiIrO6]
_chemical_formula_sum '[Sr18 Ni6 Ir6 O36]'
_cell_volume [916.6611]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 18 0.0000 0.3636 0.2500 1
Ni Ni1 6 0.0000 0.0000 0.2500 1
Ir Ir2 6 0.0000 0.0000 0.0000 1
O O3 36 0.0232 0.1733 0.3856 1
]
|
Ricci_MP
|
Sr3NiIrO6
|
14.3007
|
mp-4691
|
0
|
1816879602302736.8
|
data_[Ag4C2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
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 [3.3574]
_cell_length_b [9.7817]
_cell_length_c [5.0315]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.1854]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ag2CO3]
_chemical_formula_sum '[Ag4 C2 O6]'
_cell_volume [163.9423]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.2393 0.5696 0.2016 1
C C1 2 0.1902 0.2500 0.2826 1
O O2 4 0.2853 0.1354 0.4033 1
O O3 2 0.0042 0.7500 0.9602 1
]
|
Ricci_MP
|
Ag2CO3
|
15.2593
|
mp-773605
|
0
|
200076916969689.7
|
data_[Na12Mn4B8O24]
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
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5796]
_cell_length_b [9.6866]
_cell_length_c [11.2977]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.4363]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na3Mn(BO3)2]
_chemical_formula_sum '[Na12 Mn4 B8 O24]'
_cell_volume [555.9096]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0677 0.0126 0.8812 1
Na Na1 4 0.4594 0.6557 0.6261 1
Na Na2 4 0.4846 0.5317 0.1424 1
Mn Mn3 4 0.0110 0.6953 0.8743 1
B B4 4 0.0272 0.1521 0.3677 1
B B5 4 0.4481 0.1896 0.1183 1
O O6 4 0.0948 0.0195 0.3516 1
O O7 4 0.1073 0.2353 0.8130 1
O O8 4 0.1266 0.6846 0.0644 1
O O9 4 0.3222 0.0673 0.1134 1
O O10 4 0.3278 0.6944 0.4068 1
O O11 4 0.3565 0.1861 0.6485 1
]
|
Ricci_MP
|
Na3Mn(BO3)2
|
14.3012
|
mp-3501
|
1
|
51122566839651.664
|
data_[Er2Fe8Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Fe 1.8300 1.4000 0.8525
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [7.2044]
_cell_length_b [7.2044]
_cell_length_c [3.8761]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Er(Fe2Ge)2]
_chemical_formula_sum '[Er2 Fe8 Ge4]'
_cell_volume [201.1802]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 2 0.0000 0.0000 0.5000 1
Fe Fe1 8 0.0922 0.3557 0.0000 1
Ge Ge2 4 0.2150 0.7850 0.0000 1
]
|
Ricci_MP
|
Er(Fe2Ge)2
|
13.7086
|
mp-505089
|
1
|
163620232656901.03
|
data_[Li16Tb4F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Tb 1.1000 1.7500 0.9815
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.0747]
_cell_length_b [9.9120]
_cell_length_c [5.8321]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Li4TbF8]
_chemical_formula_sum '[Li16 Tb4 F32]'
_cell_volume [582.3988]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1019 0.5786 0.1282 1
Li Li1 8 0.1316 0.5609 0.6167 1
Tb Tb2 4 0.1353 0.2500 0.3658 1
F F3 8 0.0125 0.1108 0.1405 1
F F4 8 0.0185 0.1153 0.6118 1
F F5 8 0.2334 0.0314 0.3663 1
F F6 4 0.1987 0.7500 0.6105 1
F F7 4 0.1987 0.7500 0.1243 1
]
|
Ricci_MP
|
Li4TbF8
|
14.2138
|
mp-30357
|
0
|
44509420118327.57
|
data_[Sr27Ag18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [10.0199]
_cell_length_b [10.0199]
_cell_length_c [18.7601]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Sr3Ag2]
_chemical_formula_sum '[Sr27 Ag18]'
_cell_volume [1631.1436]
_cell_formula_units_Z [9]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 18 0.0146 0.2567 0.0940 1
Sr Sr1 6 0.0000 0.0000 0.2944 1
Sr Sr2 3 -0.0000 0.0000 0.5000 1
Ag Ag3 18 0.0256 0.6046 0.0633 1
]
|
Ricci_MP
|
Sr3Ag2
|
13.6485
|
mp-631349
|
0
|
3027526941831606.5
|
data_[Zn4Tc4Mo4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Tc 1.9000 1.3500 0.7417
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.9864]
_cell_length_b [5.9864]
_cell_length_c [5.9864]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [ZnTcMo]
_chemical_formula_sum '[Zn4 Tc4 Mo4]'
_cell_volume [214.5307]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0000 0.0000 0.5000 1
Tc Tc1 4 0.0000 0.0000 0.0000 1
Mo Mo2 4 0.2500 0.2500 0.2500 1
]
|
Ricci_MP
|
ZnTcMo
|
15.4811
|
mp-978291
|
1
|
7759594877648.388
|
data_[Mg12Pa4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Pa 1.5000 1.8000 1.0400
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.2651]
_cell_length_b [7.2651]
_cell_length_c [7.2651]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Mg3Pa]
_chemical_formula_sum '[Mg12 Pa4]'
_cell_volume [383.4683]
_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 8 0.2500 0.2500 0.2500 1
Mg Mg1 4 0.0000 0.0000 0.0000 1
Pa Pa2 4 0.0000 0.0000 0.5000 1
]
|
Ricci_MP
|
Mg3Pa
|
12.8898
|
mp-647629
|
1
|
577236932579803.6
|
data_[Yb4Mo4Cl4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Mo 2.1600 1.4500 0.7750
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 [10.6113]
_cell_length_b [7.3391]
_cell_length_c [6.7900]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2576]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [YbMoClO4]
_chemical_formula_sum '[Yb4 Mo4 Cl4 O16]'
_cell_volume [510.1485]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Yb Yb0 4 0.2326 0.0000 0.1108 1
Mo Mo1 4 0.1362 0.5000 0.2680 1
Cl Cl2 4 0.0078 0.0000 0.7595 1
O O3 8 0.1973 0.3108 0.1548 1
O O4 4 0.0400 0.5000 0.7934 1
O O5 4 0.1998 0.5000 0.5400 1
]
|
Ricci_MP
|
YbMoClO4
|
14.7614
|
mp-4901
|
0
|
581895736606307.9
|
data_[Y4Mg2Cu4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Mg 1.3100 1.5000 0.8600
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [7.6848]
_cell_length_b [7.6848]
_cell_length_c [3.6763]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Y2MgCu2]
_chemical_formula_sum '[Y4 Mg2 Cu4]'
_cell_volume [217.1114]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.1712 0.6712 0.5000 1
Mg Mg1 2 0.0000 0.0000 0.0000 1
Cu Cu2 4 0.1216 0.3784 0.0000 1
]
|
Ricci_MP
|
Y2MgCu2
|
14.7648
|
mp-568
|
0
|
278397183593635.03
|
data_[Ti4Sb8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [6.7311]
_cell_length_b [6.7311]
_cell_length_c [5.7911]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [TiSb2]
_chemical_formula_sum '[Ti4 Sb8]'
_cell_volume [262.3818]
_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 0.2500 1
Sb Sb1 8 0.1527 0.3473 0.0000 1
]
|
Ricci_MP
|
TiSb2
|
14.4447
|
mp-19460
|
0
|
371769267242542.2
|
data_[Ba10Nd16Mn8O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Nd 1.1400 1.8500 1.2765
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [14.4076]
_cell_length_b [14.4076]
_cell_length_c [5.9477]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Ba5Nd8Mn4O21]
_chemical_formula_sum '[Ba10 Nd16 Mn8 O42]'
_cell_volume [1234.6242]
_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 8 0.0307 0.3643 0.5000 1
Ba Ba1 2 0.0000 0.0000 0.0000 1
Nd Nd2 8 0.0891 0.8570 0.5000 1
Nd Nd3 8 0.1686 0.2472 0.0000 1
Mn Mn4 8 0.0403 0.7479 0.0000 1
O O5 16 0.0461 0.1790 0.2475 1
O O6 16 0.1477 0.7409 0.2461 1
O O7 8 0.0321 0.3771 0.0000 1
O O8 2 0.0000 0.0000 0.5000 1
]
|
Ricci_MP
|
Ba5Nd8Mn4O21
|
14.5703
|
mp-29166
|
1
|
763668747043281.1
|
data_[Li6Ag4Ge6]
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
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Pn-3m]
_cell_length_a [6.4387]
_cell_length_b [6.4387]
_cell_length_c [6.4387]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [224]
_chemical_formula_structural [Li3Ag2Ge3]
_chemical_formula_sum '[Li6 Ag4 Ge6]'
_cell_volume [266.9238]
_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 0.7500 1
Li Li1 2 0.0000 0.0000 0.0000 1
Ag Ag2 4 0.2500 0.2500 0.2500 1
Ge Ge3 6 0.0000 0.0000 0.5000 1
]
|
Ricci_MP
|
Li3Ag2Ge3
|
14.8829
|
mp-561194
|
1
|
302290593299414.8
|
data_[La80S112O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [15.3952]
_cell_length_b [15.3952]
_cell_length_c [20.4332]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [La10S14O]
_chemical_formula_sum '[La80 S112 O8]'
_cell_volume [4842.9181]
_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
[
La La0 32 0.0062 0.1324 0.9329 1
La La1 32 0.1281 0.7776 0.6717 1
La La2 16 0.1346 0.1346 0.7500 1
S S3 32 0.0247 0.1329 0.6277 1
S S4 32 0.0382 0.1790 0.2967 1
S S5 32 0.1571 0.1777 0.0318 1
S S6 16 0.1473 0.7500 0.3750 1
O O7 8 0.0000 0.0000 0.0000 1
]
|
Ricci_MP
|
La10S14O
|
14.4804
|
mp-763518
|
1
|
49382646417245.52
|
data_[Mn12Ni6P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [8.5536]
_cell_length_b [8.5536]
_cell_length_c [20.5310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Mn2Ni(PO4)3]
_chemical_formula_sum '[Mn12 Ni6 P18 O72]'
_cell_volume [1300.8905]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 12 0.0000 0.0000 0.1420 1
Ni Ni1 6 0.0000 0.0000 0.0000 1
P P2 18 0.0000 0.2927 0.7500 1
O O3 36 0.0014 0.1976 0.8125 1
O O4 36 0.0178 0.1817 0.4249 1
]
|
Ricci_MP
|
Mn2Ni(PO4)3
|
13.6936
|
mp-571420
|
0
|
765812425341960.6
|
data_[Ba2Ni4P8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [5.8121]
_cell_length_b [6.5130]
_cell_length_c [6.6560]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ba(NiP2)2]
_chemical_formula_sum '[Ba2 Ni4 P8]'
_cell_volume [251.9536]
_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 0.0000 0.0000 1
Ni Ni1 4 0.2383 0.5000 0.0000 1
P P2 4 0.0000 0.2545 0.5000 1
P P3 4 0.0000 0.5000 0.2607 1
]
|
Ricci_MP
|
Ba(NiP2)2
|
14.8841
|
mp-19068
|
0
|
993184786568741.6
|
data_[Tm4V4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [7.1211]
_cell_length_b [7.1211]
_cell_length_c [6.3016]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [TmVO4]
_chemical_formula_sum '[Tm4 V4 O16]'
_cell_volume [319.5575]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 4 0.0000 0.0000 0.0000 1
V V1 4 0.0000 0.0000 0.5000 1
O O2 16 0.0000 0.1867 0.3222 1
]
|
Ricci_MP
|
TmVO4
|
14.997
|
mp-762566
|
1
|
445621137830149.2
|
data_[Li8Fe4Si4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [7.4403]
_cell_length_b [7.8434]
_cell_length_c [6.2260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [Li2FeSiO4]
_chemical_formula_sum '[Li8 Fe4 Si4 O16]'
_cell_volume [363.3375]
_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 0.1900 0.7500 1
Li Li1 4 0.1742 0.5000 0.0000 1
Fe Fe2 4 0.0000 0.1782 0.2500 1
Si Si3 4 0.1796 0.5000 0.5000 1
O O4 8 0.0430 0.3334 0.5016 1
O O5 8 0.1953 0.0054 0.7801 1
]
|
Ricci_MP
|
Li2FeSiO4
|
14.649
|
mp-765142
|
0
|
709699614255616.5
|
data_[Li4Co4Si4O16]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [8.5610]
_cell_length_b [5.4885]
_cell_length_c [8.5716]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9839]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [LiCoSiO4]
_chemical_formula_sum '[Li4 Co4 Si4 O16]'
_cell_volume [385.1880]
_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 0.2671 0.4420 0.4622 1
Co Co1 4 0.1122 0.2151 0.1393 1
Si Si2 4 0.4915 0.2351 0.2552 1
O O3 4 0.0648 0.4543 0.2721 1
O O4 4 0.1306 0.0971 0.7110 1
O O5 4 0.3180 0.2921 0.1137 1
O O6 4 0.4599 0.2992 0.4314 1
]
|
Ricci_MP
|
LiCoSiO4
|
14.8511
|
mp-720197
|
0
|
169691214559915.38
|
data_[K16Ge4H16N8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ge 2.0100 1.2500 0.7700
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.1130]
_cell_length_b [6.5355]
_cell_length_c [12.4428]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.2808]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K4GeH4N2O3]
_chemical_formula_sum '[K16 Ge4 H16 N8 O12]'
_cell_volume [867.4665]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.1515 0.6792 0.0976 1
K K1 4 0.1940 0.1208 0.3220 1
K K2 4 0.3675 0.6058 0.3856 1
K K3 4 0.4880 0.6225 0.1468 1
Ge Ge4 4 0.3031 0.1947 0.0990 1
H H5 4 0.0258 0.6942 0.8291 1
H H6 4 0.0714 0.1813 0.0600 1
H H7 4 0.0733 0.5811 0.3080 1
H H8 4 0.1120 0.0725 0.9577 1
N N9 4 0.1071 0.7247 0.3341 1
N N10 4 0.1279 0.2012 0.0079 1
O O11 4 0.3081 0.1222 0.7049 1
O O12 4 0.3429 0.5516 0.6574 1
O O13 4 0.3908 0.2319 0.5060 1
]
|
Ricci_MP
|
K4GeH4N2O3
|
14.2297
|
mp-775713
|
0
|
61227660647790.2
|
data_[Nb1Ni3P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.9116]
_cell_length_b [5.8961]
_cell_length_c [10.0058]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7483]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [NbNi3(PO4)4]
_chemical_formula_sum '[Nb1 Ni3 P4 O16]'
_cell_volume [289.7343]
_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
[
Nb Nb0 1 0.0268 0.5000 0.7237 1
Ni Ni1 1 0.4573 0.5000 0.2306 1
Ni Ni2 1 0.5420 0.0000 0.7778 1
Ni Ni3 1 0.9689 0.0000 0.2694 1
P P4 1 0.0696 0.0000 0.5906 1
P P5 1 0.4063 0.0000 0.0978 1
P P6 1 0.6043 0.5000 0.9124 1
P P7 1 0.9161 0.5000 0.3926 1
O O8 2 0.2120 0.2064 0.6735 1
O O9 2 0.2636 0.2047 0.1687 1
O O10 2 0.7500 0.3012 0.8314 1
O O11 2 0.7652 0.2939 0.3308 1
O O12 1 0.1635 0.0000 0.4489 1
O O13 1 0.2219 0.5000 0.3902 1
O O14 1 0.2991 0.5000 0.8725 1
O O15 1 0.3433 0.0000 0.9466 1
O O16 1 0.6629 0.5000 0.0577 1
O O17 1 0.7176 0.0000 0.1123 1
O O18 1 0.7671 0.0000 0.6152 1
O O19 1 0.8519 0.5000 0.5528 1
]
|
Ricci_MP
|
NbNi3(PO4)4
|
13.7869
|
mp-19145
|
0
|
612014686211402.1
|
data_[Ca8Al12W2O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [9.4602]
_cell_length_b [9.4602]
_cell_length_c [9.4602]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [Ca4Al6WO16]
_chemical_formula_sum '[Ca8 Al12 W2 O32]'
_cell_volume [846.6469]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.2490 0.2490 0.7510 1
Al Al1 12 0.0000 0.2500 0.5000 1
W W2 2 0.0000 0.0000 0.0000 1
O O3 24 0.0437 0.3466 0.6534 1
O O4 8 0.1104 0.1104 0.8896 1
]
|
Ricci_MP
|
Ca4Al6WO16
|
14.7868
|
mp-11447
|
0
|
1587728988035316.8
|
data_[U1Te1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.7527]
_cell_length_b [3.7527]
_cell_length_c [3.7527]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [UTe]
_chemical_formula_sum '[U1 Te1]'
_cell_volume [52.8478]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 1 0.0000 0.0000 0.0000 1
Te Te1 1 0.5000 0.5000 0.5000 1
]
|
Ricci_MP
|
UTe
|
15.2008
|
mp-20127
|
0
|
404012418125449.06
|
data_[Np2As2Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Np 1.3600 1.7500 1.0000
As 2.1800 1.1500 0.6600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.9810]
_cell_length_b [3.9810]
_cell_length_c [8.3974]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [NpAsSe]
_chemical_formula_sum '[Np2 As2 Se2]'
_cell_volume [133.0835]
_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
[
Np Np0 2 0.0000 0.5000 0.7237 1
As As1 2 0.0000 0.0000 0.0000 1
Se Se2 2 0.0000 0.5000 0.3638 1
]
|
Ricci_MP
|
NpAsSe
|
14.6064
|
mp-505789
|
1
|
429069937959036.0
|
data_[Ce4Ni14P8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [3.7591]
_cell_length_b [9.1497]
_cell_length_c [10.3528]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Ce2Ni7P4]
_chemical_formula_sum '[Ce4 Ni14 P8]'
_cell_volume [356.0763]
_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
[
Ce Ce0 2 0.0000 0.0611 0.0002 1
Ce Ce1 2 0.0000 0.4410 0.7788 1
Ni Ni2 2 0.0000 0.0800 0.3089 1
Ni Ni3 2 0.0000 0.1928 0.5672 1
Ni Ni4 2 0.0000 0.4005 0.0784 1
Ni Ni5 2 0.0000 0.4407 0.4755 1
Ni Ni6 2 0.0000 0.7554 0.8995 1
Ni Ni7 2 0.0000 0.7775 0.6674 1
Ni Ni8 2 0.0000 0.8147 0.2643 1
P P9 2 0.0000 0.0259 0.7184 1
P P10 2 0.0000 0.3168 0.2834 1
P P11 2 0.0000 0.6554 0.0881 1
P P12 2 0.0000 0.6891 0.4652 1
]
|
Ricci_MP
|
Ce2Ni7P4
|
14.6325
|
mp-647549
|
1
|
229175678855500.5
|
data_[C16Se16Cl48F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.7399]
_cell_length_b [19.5301]
_cell_length_c [19.6902]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [CSe(ClF)3]
_chemical_formula_sum '[C16 Se16 Cl48 F48]'
_cell_volume [2976.3785]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Se Se0 8 0.0897 0.2427 0.3426 1
Se Se1 8 0.0922 0.5664 0.6582 1
C C2 8 0.0953 0.6974 0.0895 1
C C3 8 0.1788 0.0769 0.5967 1
Cl Cl4 8 0.0156 0.0273 0.0993 1
Cl Cl5 8 0.0566 0.1592 0.2670 1
Cl Cl6 8 0.0840 0.1443 0.9221 1
Cl Cl7 8 0.1446 0.6835 0.7222 1
Cl Cl8 8 0.1953 0.6929 0.4013 1
Cl Cl9 8 0.2470 0.5101 0.7393 1
F F10 8 0.0598 0.7177 0.0261 1
F F11 8 0.0812 0.1273 0.6218 1
F F12 8 0.0818 0.6292 0.0933 1
F F13 8 0.0912 0.0179 0.5983 1
F F14 8 0.2252 0.0908 0.5327 1
F F15 8 0.2458 0.2169 0.1073 1
]
|
Ricci_MP
|
CSe(ClF)3
|
14.3602
|
mp-654937
|
0
|
1011377671959461.4
|
data_[Ag16C32O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [20.9594]
_cell_length_b [7.4279]
_cell_length_c [7.5424]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6872]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ag(CO)2]
_chemical_formula_sum '[Ag16 C32 O32]'
_cell_volume [1118.7351]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 8 0.0860 0.0175 0.6832 1
Ag Ag1 8 0.1576 0.2998 0.9233 1
C C2 8 0.0030 0.3612 0.9865 1
C C3 8 0.0487 0.4981 0.5913 1
C C4 8 0.2031 0.1904 0.4751 1
C C5 8 0.2447 0.2450 0.3582 1
O O6 8 0.0062 0.1925 0.9696 1
O O7 8 0.1076 0.4978 0.7006 1
O O8 8 0.1466 0.1167 0.4483 1
O O9 8 0.2400 0.2391 0.1878 1
]
|
Ricci_MP
|
Ag(CO)2
|
15.0049
|
mp-19190
|
0
|
208866502223775.38
|
data_[Sr4Ni4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.5967]
_cell_length_b [16.3362]
_cell_length_c [4.0598]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [SrNiO2]
_chemical_formula_sum '[Sr4 Ni4 O8]'
_cell_volume [238.5428]
_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 0.3315 0.7500 1
Ni Ni1 4 0.0000 0.0614 0.7500 1
O O2 4 0.0000 0.0562 0.2500 1
O O3 4 0.0000 0.1795 0.7500 1
]
|
Ricci_MP
|
SrNiO2
|
14.3199
|
mp-30406
|
0
|
25845162916316.797
|
data_[Li8Tl4Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Tl 1.6200 1.9000 1.3325
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.6743]
_cell_length_b [6.6743]
_cell_length_c [6.6743]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Li2TlAu]
_chemical_formula_sum '[Li8 Tl4 Au4]'
_cell_volume [297.3163]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.5000 1
Li Li1 4 0.2500 0.2500 0.7500 1
Tl Tl2 4 0.0000 0.0000 0.0000 1
Au Au3 4 0.2500 0.2500 0.2500 1
]
|
Ricci_MP
|
Li2TlAu
|
13.4124
|
mp-755288
|
0
|
269131862695920.62
|
data_[Li1Fe1Cu1S2]
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
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.8075]
_cell_length_b [3.8075]
_cell_length_c [6.2580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [LiFeCuS2]
_chemical_formula_sum '[Li1 Fe1 Cu1 S2]'
_cell_volume [78.5659]
_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 0.3333 0.6667 0.0124 1
Fe Fe1 1 0.6667 0.3333 0.6224 1
Cu Cu2 1 0.0000 0.0000 0.3627 1
S S3 1 0.0000 0.0000 0.7554 1
S S4 1 0.6667 0.3333 0.2472 1
]
|
Ricci_MP
|
LiFeCuS2
|
14.43
|
mp-510113
|
1
|
99977339512701.05
|
data_[Mn40Ni16Bi32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Ni 1.9100 1.3500 0.7400
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [12.0310]
_cell_length_b [12.0310]
_cell_length_c [12.0310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Mn5(NiBi2)2]
_chemical_formula_sum '[Mn40 Ni16 Bi32]'
_cell_volume [1741.4067]
_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 24 0.0056 0.2500 0.2500 1
Mn Mn1 16 0.0834 0.0834 0.0834 1
Ni Ni2 16 0.1223 0.1223 0.8777 1
Bi Bi3 24 0.0000 0.0000 0.2893 1
Bi Bi4 4 0.2500 0.2500 0.2500 1
Bi Bi5 4 0.2500 0.2500 0.7500 1
]
|
Ricci_MP
|
Mn5(NiBi2)2
|
13.9999
|
mp-684037
|
0
|
278510032992809.2
|
data_[K58Na2Hg96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [17.4056]
_cell_length_b [17.4056]
_cell_length_c [17.4056]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [K29NaHg48]
_chemical_formula_sum '[K58 Na2 Hg96]'
_cell_volume [5273.1365]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 24 0.0000 0.2955 0.1324 1
K K1 16 0.1874 0.1874 0.1874 1
K K2 6 0.0000 0.0000 0.5000 1
K K3 6 0.0000 0.2500 0.5000 1
K K4 6 0.0000 0.5000 0.2500 1
Na Na5 2 0.0000 0.0000 0.0000 1
Hg Hg6 48 0.0963 0.3285 0.3272 1
Hg Hg7 24 0.0000 0.0916 0.1580 1
Hg Hg8 24 0.0000 0.1643 0.3150 1
]
|
Ricci_MP
|
K29NaHg48
|
14.4448
|
mp-627397
|
0
|
274712162488053.9
|
data_[In16Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [11.6118]
_cell_length_b [15.1620]
_cell_length_c [4.0928]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [In2Se]
_chemical_formula_sum '[In16 Se8]'
_cell_volume [720.5793]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 4 0.0867 0.3775 0.0000 1
In In1 4 0.0945 0.8597 0.5000 1
In In2 4 0.1916 0.0085 0.0000 1
In In3 4 0.2469 0.7393 0.0000 1
Se Se4 4 0.0847 0.1764 0.0000 1
Se Se5 4 0.1532 0.5687 0.0000 1
]
|
Ricci_MP
|
In2Se
|
14.4389
|
mp-772741
|
0
|
318219618661162.06
|
data_[Li6Mn9Sn3O24]
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
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.9900]
_cell_length_b [5.9900]
_cell_length_c [15.3451]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li2Mn3SnO8]
_chemical_formula_sum '[Li6 Mn9 Sn3 O24]'
_cell_volume [476.8143]
_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 6 0.0000 0.0000 0.1218 1
Mn Mn1 9 0.0000 0.5000 0.0000 1
Sn Sn2 3 -0.0000 -0.0000 0.5000 1
O O3 18 0.0244 0.5122 0.2542 1
O O4 6 0.0000 0.0000 0.2722 1
]
|
Ricci_MP
|
Li2Mn3SnO8
|
14.5027
|
mp-720835
|
1
|
664689990690094.4
|
data_[Mg10H20C8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.1512]
_cell_length_b [9.2041]
_cell_length_c [8.4098]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.4439]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Mg5H10(C2O9)2]
_chemical_formula_sum '[Mg10 H20 C8 O36]'
_cell_volume [715.3178]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.3446 0.5696 0.4852 1
Mg Mg1 4 0.3455 0.5690 0.8538 1
Mg Mg2 2 0.0000 0.0000 0.0000 1
H H3 4 0.1370 0.0960 0.7671 1
H H4 4 0.1475 0.1262 0.3561 1
H H5 4 0.2337 0.1223 0.1146 1
H H6 4 0.2462 0.0843 0.6697 1
H H7 4 0.3015 0.1966 0.4419 1
C C8 4 0.0798 0.7335 0.8076 1
C C9 4 0.4739 0.6673 0.2364 1
O O10 4 0.0052 0.6684 0.3410 1
O O11 4 0.0144 0.6228 0.7141 1
O O12 4 0.2210 0.7430 0.8675 1
O O13 4 0.2258 0.0165 0.1100 1
O O14 4 0.2399 0.0764 0.7832 1
O O15 4 0.2464 0.1121 0.4523 1
O O16 4 0.4312 0.6993 0.7142 1
O O17 4 0.4953 0.5990 0.1134 1
O O18 4 0.4976 0.6021 0.3827 1
]
|
Ricci_MP
|
Mg5H10(C2O9)2
|
14.8226
|
mp-6319
|
0
|
361149629036806.8
|
data_[Na8Mg4Al4F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.1585]
_cell_length_b [10.1335]
_cell_length_c [7.4317]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Na2MgAlF7]
_chemical_formula_sum '[Na8 Mg4 Al4 F28]'
_cell_volume [539.0938]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.0000 1
Na Na1 4 0.2500 0.2500 0.7500 1
Mg Mg2 4 0.2500 0.2500 0.2500 1
Al Al3 4 0.0000 0.0000 0.5000 1
F F4 16 0.1848 0.1130 0.4315 1
F F5 8 0.0000 0.0866 0.7212 1
F F6 4 0.0000 0.2500 0.1376 1
]
|
Ricci_MP
|
Na2MgAlF7
|
14.5577
|
mp-560571
|
0
|
493685252626195.8
|
data_[La16P16S64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [11.1870]
_cell_length_b [11.1870]
_cell_length_c [19.5880]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [LaPS4]
_chemical_formula_sum '[La16 P16 S64]'
_cell_volume [2451.4146]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 8 0.0000 0.0000 0.0000 1
La La1 8 0.0000 0.0000 0.2500 1
P P2 16 0.0360 0.2500 0.3750 1
S S3 32 0.0669 0.2486 0.9616 1
S S4 32 0.0953 0.1346 0.1263 1
]
|
Ricci_MP
|
LaPS4
|
14.6935
|
mp-2694
|
1
|
920011378694150.4
|
data_[La8Al16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [8.1432]
_cell_length_b [8.1432]
_cell_length_c [8.1432]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [LaAl2]
_chemical_formula_sum '[La8 Al16]'
_cell_volume [539.9871]
_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
[
La La0 8 0.0000 0.0000 0.5000 1
Al Al1 16 0.1250 0.1250 0.1250 1
]
|
Ricci_MP
|
LaAl2
|
14.9638
|
mp-17208
|
0
|
814361817464501.4
|
data_[K4Li28Zr6O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [7.3585]
_cell_length_b [7.9036]
_cell_length_c [12.6482]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [K2Li14Zr3O14]
_chemical_formula_sum '[K4 Li28 Zr6 O28]'
_cell_volume [735.6016]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.2408 0.5000 0.0000 1
Li Li1 16 0.2283 0.3412 0.3645 1
Li Li2 8 0.0000 0.3575 0.7709 1
Li Li3 4 0.0000 0.3456 0.5000 1
Zr Zr4 4 0.0000 0.0000 0.2721 1
Zr Zr5 2 0.0000 0.0000 0.0000 1
O O6 8 0.0000 0.1793 0.1276 1
O O7 8 0.0000 0.2087 0.3707 1
O O8 8 0.2142 0.5000 0.2447 1
O O9 4 0.2123 0.5000 0.5000 1
]
|
Ricci_MP
|
K2Li14Zr3O14
|
14.9108
|
mp-621994
|
1
|
481109094753105.6
|
data_[Nd8Os8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Os 2.2000 1.3000 0.6730
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [15.2107]
_cell_length_b [7.6032]
_cell_length_c [5.4958]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [NdOsO4]
_chemical_formula_sum '[Nd8 Os8 O32]'
_cell_volume [635.5847]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.0594 0.6235 0.8086 1
Nd Nd1 4 0.0959 0.1220 0.7458 1
Os Os2 4 0.1660 0.8761 0.2407 1
Os Os3 4 0.1701 0.3770 0.2363 1
O O4 4 0.0502 0.9003 0.0565 1
O O5 4 0.0603 0.3451 0.0401 1
O O6 4 0.0821 0.3972 0.5176 1
O O7 4 0.1060 0.8423 0.5404 1
O O8 4 0.1615 0.6255 0.1582 1
O O9 4 0.1686 0.1263 0.3325 1
O O10 4 0.2227 0.3214 0.9170 1
O O11 4 0.2311 0.9192 0.9444 1
]
|
Ricci_MP
|
NdOsO4
|
14.6822
|
mp-568965
|
0
|
730059810430708.2
|
data_[Ca16Si16N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.1607]
_cell_length_b [10.2766]
_cell_length_c [14.8849]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [CaSiN2]
_chemical_formula_sum '[Ca16 Si16 N32]'
_cell_volume [789.4082]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.1527 0.7259 0.6876 1
Ca Ca1 8 0.2402 0.0085 0.0651 1
Si Si2 8 0.1837 0.7300 0.9373 1
Si Si3 8 0.2264 0.0165 0.3120 1
N N4 8 0.0960 0.0229 0.7155 1
N N5 8 0.1490 0.2238 0.5358 1
N N6 8 0.1962 0.0729 0.9093 1
N N7 8 0.2248 0.6802 0.3380 1
]
|
Ricci_MP
|
CaSiN2
|
14.8634
|
mp-616255
|
0
|
1179064025642770.2
|
data_[In4Sn6S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.4993]
_cell_length_b [3.8472]
_cell_length_c [13.0811]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8398]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [In2Sn3S7]
_chemical_formula_sum '[In4 Sn6 S14]'
_cell_volume [556.7281]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 2 0.4771 0.7500 0.6156 1
In In1 2 0.4870 0.2500 0.8770 1
Sn Sn2 2 0.1121 0.2500 0.6128 1
Sn Sn3 2 0.1686 0.2500 0.2797 1
Sn Sn4 2 0.1740 0.2500 0.9917 1
S S5 2 0.0887 0.7500 0.7370 1
S S6 2 0.0979 0.7500 0.1172 1
S S7 2 0.1181 0.7500 0.4713 1
S S8 2 0.3457 0.2500 0.6721 1
S S9 2 0.3592 0.7500 0.9358 1
S S10 2 0.3793 0.7500 0.4128 1
S S11 2 0.3886 0.2500 0.1812 1
]
|
Ricci_MP
|
In2Sn3S7
|
15.0715
|
mp-767416
|
1
|
347503393478921.6
|
data_[K6Bi2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Bi 2.0200 1.6000 1.0350
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 [6.0456]
_cell_length_b [7.2570]
_cell_length_c [10.3414]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.5581]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [K3BiPCO7]
_chemical_formula_sum '[K6 Bi2 P2 C2 O14]'
_cell_volume [452.2752]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.2226 0.5005 0.7317 1
K K1 2 0.2405 0.2500 0.0768 1
Bi Bi2 2 0.2775 0.7500 0.3564 1
P P3 2 0.3206 0.2500 0.4035 1
C C4 2 0.2734 0.7500 0.0568 1
O O5 4 0.2439 0.0782 0.3184 1
O O6 2 0.1048 0.7500 0.1317 1
O O7 2 0.2264 0.2500 0.5363 1
O O8 2 0.2324 0.7500 0.9323 1
O O9 2 0.4170 0.7500 0.5807 1
O O10 2 0.4752 0.7500 0.1106 1
]
|
Ricci_MP
|
K3BiPCO7
|
14.541
|
mp-22899
|
1
|
1925135271119578.8
|
data_[Li4I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.0257]
_cell_length_b [6.0257]
_cell_length_c [6.0257]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [LiI]
_chemical_formula_sum '[Li4 I4]'
_cell_volume [218.7875]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.0000 1
I I1 4 0.0000 0.0000 0.5000 1
]
|
Ricci_MP
|
LiI
|
15.2845
|
mp-761727
|
1
|
192091805562374.28
|
data_[Li4Co4P4O16]
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 [Pna2_1]
_cell_length_a [10.2218]
_cell_length_b [6.8366]
_cell_length_c [5.0539]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [LiCoPO4]
_chemical_formula_sum '[Li4 Co4 P4 O16]'
_cell_volume [353.1778]
_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 0.1495 0.9983 0.7555 1
Co Co1 4 0.1604 0.4953 0.7540 1
P P2 4 0.0970 0.7434 0.2498 1
O O3 4 0.0523 0.2569 0.8094 1
O O4 4 0.1231 0.7430 0.9462 1
O O5 4 0.1571 0.9325 0.3703 1
O O6 4 0.1642 0.5590 0.3691 1
]
|
Ricci_MP
|
LiCoPO4
|
14.2835
|
mp-974667
|
0
|
240264625475732.75
|
data_[Rb8H8C8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.6950]
_cell_length_b [6.4941]
_cell_length_c [11.1072]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5273]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Rb2H2C2O5]
_chemical_formula_sum '[Rb8 H8 C8 O20]'
_cell_volume [663.0644]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.1299 0.1801 0.6302 1
H H1 8 0.0418 0.6118 0.6985 1
C C2 8 0.2372 0.3213 0.0535 1
O O3 8 0.1320 0.2715 0.0933 1
O O4 8 0.1779 0.0277 0.9073 1
O O5 4 0.0000 0.4779 0.2500 1
]
|
Ricci_MP
|
Rb2H2C2O5
|
14.3807
|
mp-15740
|
1
|
549548472290874.4
|
data_[Sr4Zn8As8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Zn 1.6500 1.3500 0.8800
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7440]
_cell_length_b [9.9081]
_cell_length_c [9.4406]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8209]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SrZn2(AsO4)2]
_chemical_formula_sum '[Sr4 Zn8 As8 O32]'
_cell_volume [817.4878]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.2500 0.5832 0.8849 1
Zn Zn1 4 0.0740 0.5736 0.2793 1
Zn Zn2 4 0.4224 0.1861 0.9504 1
As As3 4 0.0492 0.2041 0.9371 1
As As4 4 0.4416 0.5835 0.2504 1
O O5 4 0.0258 0.6028 0.6976 1
O O6 4 0.0697 0.1315 0.3804 1
O O7 4 0.0843 0.7070 0.4321 1
O O8 4 0.2166 0.1332 0.9992 1
O O9 4 0.2633 0.5691 0.1674 1
O O10 4 0.4312 0.7016 0.3830 1
O O11 4 0.4354 0.1248 0.3827 1
O O12 4 0.4797 0.5651 0.6876 1
]
|
Ricci_MP
|
SrZn2(AsO4)2
|
14.74
|
mp-760080
|
0
|
1844228700126684.0
|
data_[Ce1Th9O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Th 1.3000 1.8000 1.0800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8641]
_cell_length_b [7.9238]
_cell_length_c [8.8594]
_cell_angle_alpha [102.9233]
_cell_angle_beta [97.4229]
_cell_angle_gamma [106.7741]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CeTh9O20]
_chemical_formula_sum '[Ce1 Th9 O20]'
_cell_volume [439.8772]
_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 0.5000 0.0000 1
Th Th1 2 0.1995 0.4000 0.3989 1
Th Th2 2 0.1995 0.8991 0.3989 1
Th Th3 2 0.3989 0.7993 0.8003 1
Th Th4 2 0.4003 0.3008 0.8006 1
Th Th5 1 0.0000 0.0000 0.0000 1
O O6 2 0.0496 0.7230 0.8515 1
O O7 2 0.0498 0.2277 0.8516 1
O O8 2 0.1501 0.1751 0.5502 1
O O9 2 0.1501 0.6750 0.5501 1
O O10 2 0.2476 0.6236 0.2475 1
O O11 2 0.2495 0.1250 0.2497 1
O O12 2 0.3469 0.5742 0.9506 1
O O13 2 0.3497 0.0751 0.9499 1
O O14 2 0.4500 0.0252 0.6502 1
O O15 2 0.4502 0.5250 0.6503 1
]
|
Ricci_MP
|
CeTh9O20
|
15.2658
|
mp-567539
|
1
|
70757273152222.83
|
data_[Mg8Ga16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [6.8846]
_cell_length_b [16.3761]
_cell_length_c [4.1392]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [MgGa2]
_chemical_formula_sum '[Mg8 Ga16]'
_cell_volume [466.6612]
_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 0.1757 0.5772 0.0000 1
Mg Mg1 4 0.2018 0.2800 0.0000 1
Ga Ga2 4 0.0295 0.1578 0.5000 1
Ga Ga3 4 0.0912 0.6903 0.5000 1
Ga Ga4 4 0.0984 0.9328 0.0000 1
Ga Ga5 4 0.1425 0.4381 0.5000 1
]
|
Ricci_MP
|
MgGa2
|
13.8498
|
mp-30156
|
0
|
2171072360056372.0
|
data_[Li4Mg4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.2030]
_cell_length_b [3.5174]
_cell_length_c [5.0351]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiMgN]
_chemical_formula_sum '[Li4 Mg4 N4]'
_cell_volume [127.5693]
_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 0.0961 0.2500 0.5282 1
Mg Mg1 4 0.1441 0.2500 0.0204 1
N N2 4 0.1202 0.7500 0.7695 1
]
|
Ricci_MP
|
LiMgN
|
15.3367
|
mp-1098
|
0
|
125778585320235.98
|
data_[Yb16As12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [8.8817]
_cell_length_b [8.8817]
_cell_length_c [8.8817]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [Yb4As3]
_chemical_formula_sum '[Yb16 As12]'
_cell_volume [700.6326]
_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 16 0.0719 0.4281 0.5719 1
As As1 12 0.0000 0.2500 0.8750 1
]
|
Ricci_MP
|
Yb4As3
|
14.0996
|
mp-753955
|
0
|
233975434651043.03
|
data_[K6H16Rh2C8Cl4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
H 2.2000 0.2500 0.0000
Rh 2.2800 1.3500 0.7450
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.6185]
_cell_length_b [11.9900]
_cell_length_c [6.4482]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.8631]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K3H8RhC4(ClO6)2]
_chemical_formula_sum '[K6 H16 Rh2 C8 Cl4 O24]'
_cell_volume [801.3391]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.2308 0.5000 1
K K1 2 0.0000 0.5000 0.0000 1
H H2 8 0.1235 0.2537 0.0765 1
H H3 8 0.2093 0.3363 0.0215 1
Rh Rh4 2 0.0000 0.0000 0.0000 1
C C5 8 0.2327 0.0645 0.3923 1
Cl Cl6 4 0.1386 0.0000 0.8207 1
O O7 8 0.1226 0.3044 0.9556 1
O O8 8 0.1261 0.1113 0.2400 1
O O9 8 0.1711 0.3838 0.4677 1
]
|
Ricci_MP
|
K3H8RhC4(ClO6)2
|
14.3692
|
mp-776039
|
1
|
622969853240610.5
|
data_[Na4Mn4B4O12]
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
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [5.1720]
_cell_length_b [9.0711]
_cell_length_c [5.8775]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.3179]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaMnBO3]
_chemical_formula_sum '[Na4 Mn4 B4 O12]'
_cell_volume [272.1097]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.3366 0.7500 1
Mn Mn1 4 0.0000 0.0000 0.0000 1
B B2 4 0.0000 0.3300 0.2500 1
O O3 8 0.2170 0.4071 0.2018 1
O O4 4 0.0000 0.1770 0.2500 1
]
|
Ricci_MP
|
NaMnBO3
|
14.7945
|
mp-4391
|
0
|
2066003669693602.0
|
data_[Mg4Si4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [2.7164]
_cell_length_b [9.2121]
_cell_length_c [6.7295]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [MgSiO3]
_chemical_formula_sum '[Mg4 Si4 O12]'
_cell_volume [168.3960]
_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 0.0000 0.2607 0.2500 1
Si Si1 4 0.0000 0.0000 0.0000 1
O O2 8 0.0000 0.3739 0.5553 1
O O3 4 0.0000 0.0728 0.7500 1
]
|
Ricci_MP
|
MgSiO3
|
15.3151
|
mp-13264
|
0
|
665750959422777.5
|
data_[Sm4Mo4C6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Mo 2.1600 1.4500 0.7750
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.3824]
_cell_length_b [3.4643]
_cell_length_c [5.8324]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.4341]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sm2Mo2C3]
_chemical_formula_sum '[Sm4 Mo4 C6]'
_cell_volume [220.5874]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.1111 0.5000 0.8237 1
Mo Mo1 4 0.1524 0.0000 0.3822 1
C C2 4 0.2246 0.5000 0.2661 1
C C3 2 0.0000 0.0000 0.5000 1
]
|
Ricci_MP
|
Sm2Mo2C3
|
14.8233
|
mp-763421
|
0
|
120640506420095.77
|
data_[Li32Mn16F64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [12.3869]
_cell_length_b [12.3869]
_cell_length_c [8.5242]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [Li2MnF4]
_chemical_formula_sum '[Li32 Mn16 F64]'
_cell_volume [1307.9127]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 16 0.1306 0.6306 0.2500 1
Li Li1 16 0.1429 0.2500 0.6250 1
Mn Mn2 16 0.0000 0.1358 0.3497 1
F F3 32 0.1283 0.2439 0.3892 1
F F4 16 0.0000 0.1188 0.6127 1
F F5 16 0.0000 0.1332 0.1120 1
]
|
Ricci_MP
|
Li2MnF4
|
14.0815
|
mp-978854
|
1
|
675394754247077.8
|
data_[Sr1Ga2H2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ga 1.8100 1.3000 0.7600
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.4151]
_cell_length_b [4.4151]
_cell_length_c [4.6840]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Sr(GaH)2]
_chemical_formula_sum '[Sr1 Ga2 H2]'
_cell_volume [79.0731]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.0000 0.0000 0.0000 1
Ga Ga1 2 0.3333 0.6667 0.4630 1
H H2 2 0.3333 0.6667 0.0991 1
]
|
Ricci_MP
|
Sr(GaH)2
|
14.8296
|
mp-29559
|
1
|
224678523368480.72
|
data_[La12Si12Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Si 1.9000 1.1000 0.5400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.1910]
_cell_length_b [4.2470]
_cell_length_c [10.6760]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.9396]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La3Si3Cl2]
_chemical_formula_sum '[La12 Si12 Cl8]'
_cell_volume [816.8992]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0352 0.5000 0.8308 1
La La1 4 0.1156 0.5000 0.4905 1
La La2 4 0.1804 0.5000 0.1486 1
Si Si3 4 0.0188 0.0000 0.6116 1
Si Si4 4 0.0643 0.0000 0.0507 1
Si Si5 4 0.0884 0.0000 0.2770 1
Cl Cl6 4 0.2028 0.5000 0.8740 1
Cl Cl7 4 0.2264 0.0000 0.6085 1
]
|
Ricci_MP
|
La3Si3Cl2
|
14.3516
|
mp-5246
|
1
|
886890291296769.1
|
data_[K2Nb2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.0176]
_cell_length_b [5.8237]
_cell_length_c [5.8596]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [KNbO3]
_chemical_formula_sum '[K2 Nb2 O6]'
_cell_volume [137.0952]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.5000 0.0000 0.4898 1
Nb Nb1 2 0.0000 0.0000 0.0048 1
O O2 4 0.0000 0.2452 0.2168 1
O O3 2 0.5000 0.0000 0.9637 1
]
|
Ricci_MP
|
KNbO3
|
14.9479
|
mp-979419
|
1
|
1083746127187790.8
|
data_[Dy3Y1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Y 1.2200 1.8000 1.0400
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.0379]
_cell_length_b [5.0379]
_cell_length_c [5.0379]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Dy3Y]
_chemical_formula_sum '[Dy3 Y1]'
_cell_volume [127.8616]
_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
[
Dy Dy0 3 0.0000 0.5000 0.5000 1
Y Y1 1 0.0000 0.0000 0.0000 1
]
|
Ricci_MP
|
Dy3Y
|
15.0349
|
mp-686677
|
0
|
82321439454626.05
|
data_[Rb4P2H6Se2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.7158]
_cell_length_b [7.7517]
_cell_length_c [7.8542]
_cell_angle_alpha [89.2154]
_cell_angle_beta [89.7907]
_cell_angle_gamma [79.3337]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Rb2PH3SeO8]
_chemical_formula_sum '[Rb4 P2 H6 Se2 O16]'
_cell_volume [461.6027]
_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 0.0987 0.7886 0.1826 1
Rb Rb1 2 0.3828 0.7216 0.6895 1
P P2 2 0.0946 0.2556 0.3060 1
H H3 2 0.2217 0.3796 0.0920 1
H H4 2 0.2568 0.1180 0.5173 1
H H5 1 0.0000 0.5000 0.5000 1
H H6 1 0.5000 0.0000 0.0000 1
Se Se7 2 0.3967 0.2510 0.8050 1
O O8 2 0.0096 0.8252 0.8211 1
O O9 2 0.0121 0.6447 0.5469 1
O O10 2 0.2068 0.3882 0.2208 1
O O11 2 0.2384 0.1034 0.3908 1
O O12 2 0.2530 0.4122 0.8958 1
O O13 2 0.2873 0.1064 0.7196 1
O O14 2 0.4698 0.8552 0.0360 1
O O15 2 0.4748 0.6678 0.3319 1
]
|
Ricci_MP
|
Rb2PH3SeO8
|
13.9155
|
mp-17799
|
0
|
246691054511426.5
|
data_[K4Cd4C12N12O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cd 1.6900 1.5500 1.0900
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.2236]
_cell_length_b [3.7732]
_cell_length_c [18.5549]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KCdC3(NO)3]
_chemical_formula_sum '[K4 Cd4 C12 N12 O12]'
_cell_volume [715.7707]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0722 0.2500 0.6647 1
Cd Cd1 4 0.1378 0.2500 0.0436 1
C C2 4 0.0840 0.2500 0.8765 1
C C3 4 0.1391 0.2500 0.4704 1
C C4 4 0.1475 0.2500 0.2119 1
N N5 4 0.0227 0.2500 0.9328 1
N N6 4 0.2144 0.2500 0.1584 1
N N7 4 0.2341 0.2500 0.5091 1
O O8 4 0.0436 0.2500 0.4323 1
O O9 4 0.0828 0.2500 0.2664 1
O O10 4 0.1432 0.2500 0.8209 1
]
|
Ricci_MP
|
KCdC3(NO)3
|
14.3922
|
mp-862690
|
1
|
1893840712958218.0
|
data_[Ac4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.0208]
_cell_length_b [4.0208]
_cell_length_c [13.0034]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ac]
_chemical_formula_sum '[Ac4]'
_cell_volume [182.0608]
_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
[
Ac Ac0 2 0.0000 0.0000 0.0000 1
Ac Ac1 2 0.3333 0.6667 0.2500 1
]
|
Ricci_MP
|
Ac
|
15.2773
|
mp-774449
|
1
|
319476888559668.56
|
data_[Li4Ti6Sb2O16]
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
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [5.9973]
_cell_length_b [5.9973]
_cell_length_c [10.4242]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Li2Ti3SbO8]
_chemical_formula_sum '[Li4 Ti6 Sb2 O16]'
_cell_volume [324.6986]
_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 0.4945 1
Li Li1 2 0.3333 0.6667 0.8916 1
Ti Ti2 6 0.1708 0.8292 0.2185 1
Sb Sb3 2 0.3333 0.6667 0.5041 1
O O4 6 0.0251 0.5125 0.3214 1
O O5 6 0.1546 0.3093 0.6063 1
O O6 2 0.0000 0.0000 0.3129 1
O O7 2 0.3333 0.6667 0.1119 1
]
|
Ricci_MP
|
Li2Ti3SbO8
|
14.5044
|
mp-3551
|
1
|
1538150341385161.2
|
data_[Tb2Ag2Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ag 1.9300 1.6000 1.0867
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P-42_1m]
_cell_length_a [7.1332]
_cell_length_b [7.1332]
_cell_length_c [4.7569]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [113]
_chemical_formula_structural [TbAgTe2]
_chemical_formula_sum '[Tb2 Ag2 Te4]'
_cell_volume [242.0427]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 2 0.0000 0.5000 0.8093 1
Ag Ag1 2 0.0000 0.0000 0.0000 1
Te Te2 4 0.2019 0.2981 0.2901 1
]
|
Ricci_MP
|
TbAgTe2
|
15.187
|
mp-780750
|
1
|
220105967870697.6
|
data_[Li4Mn4Si4O16]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.7207]
_cell_length_b [5.9513]
_cell_length_c [7.7996]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [LiMnSiO4]
_chemical_formula_sum '[Li4 Mn4 Si4 O16]'
_cell_volume [265.5407]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2500 0.2500 0.2500 1
Mn Mn1 4 0.0000 0.0000 0.5000 1
Si Si2 4 0.0000 0.2500 0.8659 1
O O3 8 0.0000 0.0175 0.7459 1
O O4 8 0.2351 0.2500 0.9925 1
]
|
Ricci_MP
|
LiMnSiO4
|
14.3426
|
mp-11539
|
0
|
189865183573365.7
|
data_[Sm1Al3Pd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Al 1.6100 1.2500 0.6750
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.4584]
_cell_length_b [5.4584]
_cell_length_c [4.2254]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [SmAl3Pd2]
_chemical_formula_sum '[Sm1 Al3 Pd2]'
_cell_volume [109.0264]
_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
[
Sm Sm0 1 0.0000 0.0000 0.0000 1
Al Al1 3 0.0000 0.5000 0.5000 1
Pd Pd2 2 0.3333 0.6667 0.0000 1
]
|
Ricci_MP
|
SmAl3Pd2
|
14.2784
|
mp-779183
|
0
|
94737522172694.31
|
data_[Li8Mn8F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [5.4659]
_cell_length_b [9.0360]
_cell_length_c [10.0529]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [LiMnF3]
_chemical_formula_sum '[Li8 Mn8 F24]'
_cell_volume [496.5099]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.1517 0.8276 0.7820 1
Li Li1 4 0.1830 0.1654 0.0048 1
Mn Mn2 4 0.1564 0.4774 0.8072 1
Mn Mn3 4 0.1615 0.1433 0.5721 1
F F4 4 0.0077 0.3323 0.9422 1
F F5 4 0.0137 0.9984 0.4316 1
F F6 4 0.0416 0.6815 0.9320 1
F F7 4 0.1722 0.1564 0.1990 1
F F8 4 0.1741 0.4921 0.2012 1
F F9 4 0.1765 0.8254 0.1723 1
]
|
Ricci_MP
|
LiMnF3
|
13.9765
|
mp-8153
|
1
|
608628382303727.4
|
data_[Na4Hg4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Hg 2.0000 1.5000 1.2450
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.9805]
_cell_length_b [9.5773]
_cell_length_c [6.5472]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [NaHgPO4]
_chemical_formula_sum '[Na4 Hg4 P4 O16]'
_cell_volume [375.0070]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.5000 0.0000 1
Hg Hg1 4 0.0000 0.1881 0.2500 1
P P2 4 0.0000 0.1392 0.7500 1
O O3 8 0.0000 0.2455 0.5655 1
O O4 8 0.2127 0.0474 0.7500 1
]
|
Ricci_MP
|
NaHgPO4
|
14.7844
|
mp-542313
|
0
|
26128478468480.89
|
data_[Ce32O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3]
_cell_length_a [11.1056]
_cell_length_b [11.1056]
_cell_length_c [11.1056]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [206]
_chemical_formula_structural [Ce2O3]
_chemical_formula_sum '[Ce32 O48]'
_cell_volume [1369.7131]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 24 0.0000 0.2500 0.4786 1
Ce Ce1 8 0.2500 0.2500 0.2500 1
O O2 48 0.1131 0.1454 0.6223 1
]
|
Ricci_MP
|
Ce2O3
|
13.4171
|
mp-676324
|
0
|
1213530206640908.8
|
data_[Li22Ti2P10]
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
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [13.7775]
_cell_length_b [4.1126]
_cell_length_c [10.2705]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.9334]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li11TiP5]
_chemical_formula_sum '[Li22 Ti2 P10]'
_cell_volume [514.1394]
_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 0.0202 0.0000 0.2610 1
Li Li1 2 0.1011 0.5000 0.1511 1
Li Li2 2 0.1045 0.5000 0.9031 1
Li Li3 2 0.1075 0.5000 0.6503 1
Li Li4 2 0.1942 0.0000 0.5649 1
Li Li5 2 0.1983 0.0000 0.0767 1
Li Li6 2 0.2969 0.5000 0.9217 1
Li Li7 2 0.3835 0.0000 0.8306 1
Li Li8 2 0.3937 0.0000 0.0811 1
Li Li9 2 0.4163 0.0000 0.3591 1
Li Li10 2 0.4910 0.5000 0.7448 1
Ti Ti11 2 0.2966 0.5000 0.4417 1
P P12 2 0.1143 0.5000 0.4025 1
P P13 2 0.1916 0.0000 0.8174 1
P P14 2 0.3080 0.5000 0.2165 1
P P15 2 0.3876 0.0000 0.5804 1
P P16 2 0.4950 0.5000 0.9973 1
]
|
Ricci_MP
|
Li11TiP5
|
15.0841
|
mp-643471
|
0
|
64613262528190.0
|
data_[Ba4Y2Cu8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [3.7893]
_cell_length_b [27.0945]
_cell_length_c [3.9643]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ba2Y(Cu2O3)2]
_chemical_formula_sum '[Ba4 Y2 Cu8 O12]'
_cell_volume [407.0085]
_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 0.3573 0.5000 1
Y Y1 2 0.0000 0.5000 0.5000 1
Cu Cu2 4 0.0000 0.0604 0.0000 1
Cu Cu3 4 0.0000 0.2109 0.0000 1
O O4 4 0.0000 0.0522 0.5000 1
O O5 4 0.0000 0.1390 0.0000 1
O O6 4 0.0000 0.2829 0.0000 1
]
|
Ricci_MP
|
Ba2Y(Cu2O3)2
|
13.8103
|
mp-765550
|
0
|
803700096871324.0
|
data_[Li4V2O6F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.0505]
_cell_length_b [5.2135]
_cell_length_c [5.7956]
_cell_angle_alpha [91.0505]
_cell_angle_beta [91.2962]
_cell_angle_gamma [111.6903]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2VO3F]
_chemical_formula_sum '[Li4 V2 O6 F2]'
_cell_volume [141.7020]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.2355 0.0052 0.3786 1
Li Li1 1 0.2694 0.5199 0.6063 1
Li Li2 1 0.7566 0.4838 0.3750 1
Li Li3 1 0.8063 0.4818 0.8746 1
V V4 1 0.2697 0.0676 0.8726 1
V V5 1 0.7005 0.9316 0.1354 1
O O6 1 0.0232 0.2233 0.8881 1
O O7 1 0.4697 0.2504 0.6485 1
O O8 1 0.4742 0.7865 0.8945 1
O O9 1 0.5142 0.7546 0.3583 1
O O10 1 0.5177 0.2188 0.1145 1
O O11 1 0.9727 0.7876 0.1108 1
F F12 1 0.0312 0.7469 0.6380 1
F F13 1 0.9744 0.2375 0.3579 1
]
|
Ricci_MP
|
Li2VO3F
|
14.9051
|
mp-30972
|
1
|
1355773881006896.0
|
data_[Na8Sb16O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.3202]
_cell_length_b [17.2319]
_cell_length_c [5.7698]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.6690]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na2Sb4O7]
_chemical_formula_sum '[Na8 Sb16 O28]'
_cell_volume [996.7959]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0878 0.4080 0.0831 1
Sb Sb1 8 0.1424 0.2595 0.6827 1
Sb Sb2 8 0.2046 0.0687 0.2573 1
O O3 8 0.1389 0.3686 0.5038 1
O O4 8 0.2018 0.1846 0.0311 1
O O5 8 0.2076 0.4870 0.9239 1
O O6 4 0.0000 0.3094 0.7500 1
]
|
Ricci_MP
|
Na2Sb4O7
|
15.1322
|
mp-766288
|
0
|
384132174276971.75
|
data_[Ba8Ca4I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.7339]
_cell_length_b [9.6497]
_cell_length_c [18.3311]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.2479]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba2CaI6]
_chemical_formula_sum '[Ba8 Ca4 I24]'
_cell_volume [1569.4930]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.2905 0.2118 0.4051 1
Ba Ba1 4 0.3566 0.6036 0.2092 1
Ca Ca2 4 0.0703 0.6454 0.4302 1
I I3 4 0.0264 0.6647 0.5862 1
I I4 4 0.1047 0.5583 0.2809 1
I I5 4 0.1628 0.5541 0.9782 1
I I6 4 0.2698 0.2392 0.2024 1
I I7 4 0.4108 0.5608 0.5742 1
I I8 4 0.4329 0.6074 0.8639 1
]
|
Ricci_MP
|
Ba2CaI6
|
14.5845
|
mp-18576
|
1
|
147338093039584.9
|
data_[Tm4Cu2B8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Cu 1.9000 1.3500 0.8200
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.5794]
_cell_length_b [7.2417]
_cell_length_c [9.3254]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2614]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Tm2Cu(B2O5)2]
_chemical_formula_sum '[Tm4 Cu2 B8 O20]'
_cell_volume [309.2526]
_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
[
Tm Tm0 4 0.0029 0.6033 0.1648 1
Cu Cu1 2 0.0000 0.0000 0.0000 1
B B2 4 0.4609 0.2307 0.5796 1
B B3 4 0.4715 0.5981 0.6633 1
O O4 4 0.2135 0.0896 0.8326 1
O O5 4 0.2280 0.1099 0.5410 1
O O6 4 0.3225 0.0887 0.1385 1
O O7 4 0.3405 0.6635 0.8020 1
O O8 4 0.3579 0.7233 0.5490 1
]
|
Ricci_MP
|
Tm2Cu(B2O5)2
|
14.1683
|
mp-769895
|
0
|
814504554628751.9
|
data_[Ta4Fe4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [4.5619]
_cell_length_b [11.8367]
_cell_length_c [4.9488]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [TaFeO4]
_chemical_formula_sum '[Ta4 Fe4 O16]'
_cell_volume [267.2220]
_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
[
Ta Ta0 4 0.0000 0.1724 0.2500 1
Fe Fe1 4 0.0000 0.4334 0.2500 1
O O2 8 0.2301 0.3076 0.0724 1
O O3 8 0.2455 0.4379 0.5853 1
]
|
Ricci_MP
|
TaFeO4
|
14.9109
|
mp-768163
|
0
|
1285283695669900.8
|
data_[Li14Sb4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.6303]
_cell_length_b [8.6848]
_cell_length_c [8.7640]
_cell_angle_alpha [80.5463]
_cell_angle_beta [85.4126]
_cell_angle_gamma [84.8880]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li7(SbS)2]
_chemical_formula_sum '[Li14 Sb4 S4]'
_cell_volume [420.1092]
_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 0.0101 0.9349 0.3736 1
Li Li1 2 0.0317 0.1332 0.9101 1
Li Li2 2 0.0832 0.7396 0.8149 1
Li Li3 2 0.2389 0.6163 0.4674 1
Li Li4 2 0.3464 0.2747 0.3260 1
Li Li5 2 0.4856 0.8216 0.0634 1
Li Li6 2 0.4923 0.0473 0.6547 1
Sb Sb7 2 0.1501 0.5480 0.1140 1
Sb Sb8 2 0.2339 0.3369 0.6769 1
S S9 2 0.2373 0.0543 0.1426 1
S S10 2 0.2811 0.8477 0.5789 1
]
|
Ricci_MP
|
Li7(SbS)2
|
15.109
|
mp-566368
|
1
|
551604420992099.2
|
data_[K8Te4W12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Te 2.1000 1.4000 1.2933
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.9920]
_cell_length_b [7.4076]
_cell_length_c [12.8577]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K2Te(WO4)3]
_chemical_formula_sum '[K8 Te4 W12 O48]'
_cell_volume [1142.1815]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0446 0.2500 0.4167 1
K K1 4 0.0628 0.7500 0.8831 1
Te Te2 4 0.0059 0.7500 0.3003 1
W W3 8 0.2472 0.5022 0.6704 1
W W4 4 0.2048 0.2500 0.9215 1
O O5 8 0.0793 0.0623 0.6325 1
O O6 8 0.1124 0.0482 0.2122 1
O O7 8 0.1971 0.0658 0.8141 1
O O8 8 0.2378 0.0644 0.0274 1
O O9 4 0.0589 0.2500 0.9465 1
O O10 4 0.1181 0.7500 0.4034 1
O O11 4 0.1911 0.7500 0.6975 1
O O12 4 0.2235 0.7500 0.1449 1
]
|
Ricci_MP
|
K2Te(WO4)3
|
14.7416
|
mp-557038
|
0
|
43832773207433.125
|
data_[Mn4As8F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
As 2.1800 1.1500 0.6600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [7.6793]
_cell_length_b [7.6793]
_cell_length_c [15.6060]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [MnAs2F12]
_chemical_formula_sum '[Mn4 As8 F48]'
_cell_volume [920.3121]
_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
[
Mn Mn0 4 0.0000 0.0000 0.0000 1
As As1 8 0.0000 0.0000 0.2211 1
F F2 16 0.0338 0.1520 0.8646 1
F F3 16 0.0368 0.1618 0.7042 1
F F4 16 0.0535 0.2308 0.2183 1
]
|
Ricci_MP
|
MnAs2F12
|
13.6418
|
mp-1345
|
0
|
1227627289152880.0
|
data_[Ca6P6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [7.6621]
_cell_length_b [7.6621]
_cell_length_c [5.7214]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [CaP]
_chemical_formula_sum '[Ca6 P6]'
_cell_volume [290.8871]
_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
[
Ca Ca0 3 0.0000 0.3088 0.0000 1
Ca Ca1 3 0.0000 0.6433 0.5000 1
P P2 4 0.3333 0.6667 0.2017 1
P P3 2 0.0000 0.0000 0.3033 1
]
|
Ricci_MP
|
CaP
|
15.0891
|
mp-604498
|
1
|
1014101722771772.0
|
data_[Nd2Tl2Mo4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
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 [6.4112]
_cell_length_b [6.4112]
_cell_length_c [9.7072]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [126]
_chemical_formula_structural [NdTl(MoO4)2]
_chemical_formula_sum '[Nd2 Tl2 Mo4 O16]'
_cell_volume [398.9939]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 2 0.0000 0.0000 0.0000 1
Tl Tl1 2 0.0000 0.0000 0.5000 1
Mo Mo2 4 0.0000 0.5000 0.2500 1
O O3 16 0.1107 0.3038 0.1393 1
]
|
Ricci_MP
|
NdTl(MoO4)2
|
15.0061
|
mp-975904
|
1
|
66630326429363.71
|
data_[Li6Cd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.1260]
_cell_length_b [4.1260]
_cell_length_c [8.7476]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Li3Cd]
_chemical_formula_sum '[Li6 Cd2]'
_cell_volume [148.9177]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.5000 0.2500 1
Li Li1 2 0.0000 0.0000 0.5000 1
Cd Cd2 2 0.0000 0.0000 0.0000 1
]
|
Ricci_MP
|
Li3Cd
|
13.8237
|
mp-559999
|
0
|
345049794575136.3
|
data_[Ba4Mn4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.0258]
_cell_length_b [5.9083]
_cell_length_c [14.3626]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [BaMnF5]
_chemical_formula_sum '[Ba4 Mn4 F20]'
_cell_volume [426.4813]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.2451 0.8644 0.3392 1
Mn Mn1 4 0.1611 0.8815 0.0849 1
F F2 4 0.0058 0.1151 0.0156 1
F F3 4 0.0595 0.1285 0.4954 1
F F4 4 0.1310 0.3812 0.3318 1
F F5 4 0.1810 0.8826 0.6777 1
F F6 4 0.2011 0.3607 0.6572 1
]
|
Ricci_MP
|
BaMnF5
|
14.5379
|
mp-975528
|
0
|
72189007591944.45
|
data_[Nd4Dy4Tl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Dy 1.2200 1.7500 1.1310
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.7119]
_cell_length_b [7.7119]
_cell_length_c [7.7119]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [NdDyTl2]
_chemical_formula_sum '[Nd4 Dy4 Tl8]'
_cell_volume [458.6601]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.0000 0.0000 0.0000 1
Dy Dy1 4 0.0000 0.0000 0.5000 1
Tl Tl2 8 0.2500 0.2500 0.2500 1
]
|
Ricci_MP
|
NdDyTl2
|
13.8585
|
mp-555021
|
1
|
1074828916446291.4
|
data_[Te4Pb4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_1]
_cell_length_a [5.4307]
_cell_length_b [5.4307]
_cell_length_c [12.1769]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [76]
_chemical_formula_structural [TePbO3]
_chemical_formula_sum '[Te4 Pb4 O12]'
_cell_volume [359.1264]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 4 0.2503 0.2551 0.4902 1
Pb Pb1 4 0.2413 0.2443 0.9997 1
O O2 4 0.0207 0.6079 0.3378 1
O O3 4 0.0645 0.8797 0.9520 1
O O4 4 0.1246 0.4796 0.5956 1
]
|
Ricci_MP
|
TePbO3
|
15.0313
|
mp-20694
|
0
|
436342047940082.06
|
data_[K8Pb8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I2_13]
_cell_length_a [8.6163]
_cell_length_b [8.6163]
_cell_length_c [8.6163]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [199]
_chemical_formula_structural [K2Pb2O3]
_chemical_formula_sum '[K8 Pb8 O12]'
_cell_volume [639.6688]
_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 0.0236 0.0236 0.0236 1
Pb Pb1 8 0.2450 0.7450 0.7550 1
O O2 12 0.0000 0.2500 0.2901 1
]
|
Ricci_MP
|
K2Pb2O3
|
14.6398
|
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