Material ID
string | dope_type
string | pf_at_500K
string | CIF
string | Database
string | Reduced Formula
string | norm_pf_at_500K
string |
|---|---|---|---|---|---|---|
mp-558128
|
1
|
509769651770766.3
|
data_[K4Nd8Nb4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nd 1.1400 1.8500 1.2765
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.6868]
_cell_length_b [5.7620]
_cell_length_c [8.8419]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8628]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KNd2NbO6]
_chemical_formula_sum '[K4 Nd8 Nb4 O24]'
_cell_volume [621.7471]
_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 0.1157 0.0000 0.4787 1
Nd Nd1 4 0.0880 0.5000 0.2024 1
Nd Nd2 4 0.1293 0.0000 0.9297 1
Nb Nb3 4 0.1588 0.5000 0.7025 1
O O4 8 0.0477 0.2663 0.7089 1
O O5 8 0.2350 0.2345 0.1668 1
O O6 4 0.0000 0.2506 0.0000 1
O O7 4 0.1744 0.5000 0.4989 1
]
|
Ricci_MP
|
KNd2NbO6
|
14.7074
|
mp-29200
|
1
|
412885638800826.8
|
data_[K4N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
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 [4.5616]
_cell_length_b [9.7263]
_cell_length_c [7.2670]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5019]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KNO2]
_chemical_formula_sum '[K4 N4 O8]'
_cell_volume [303.9237]
_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 0.4150 0.1403 0.2100 1
N N1 4 0.0735 0.5878 0.8114 1
O O2 4 0.1630 0.6974 0.9100 1
O O3 4 0.2058 0.0894 0.8055 1
]
|
Ricci_MP
|
KNO2
|
14.6158
|
mp-4006
|
1
|
809472653405581.9
|
data_[Er4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [6.9119]
_cell_length_b [6.9119]
_cell_length_c [6.0189]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [ErPO4]
_chemical_formula_sum '[Er4 P4 O16]'
_cell_volume [287.5445]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 4 0.0000 0.0000 0.5000 1
P P1 4 0.0000 0.0000 0.0000 1
O O2 16 0.0000 0.1753 0.8383 1
]
|
Ricci_MP
|
ErPO4
|
14.9082
|
mp-685048
|
0
|
138651045730272.69
|
data_[Ag14Te7]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.7183]
_cell_length_b [4.7661]
_cell_length_c [27.1924]
_cell_angle_alpha [92.5356]
_cell_angle_beta [91.9557]
_cell_angle_gamma [118.4183]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ag2Te]
_chemical_formula_sum '[Ag14 Te7]'
_cell_volume [536.2189]
_cell_formula_units_Z [7]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1 0.0633 0.1253 0.1016 1
Ag Ag1 1 0.0946 0.1866 0.2175 1
Ag Ag2 1 0.1230 0.2275 0.3296 1
Ag Ag3 1 0.2278 0.4753 0.7444 1
Ag Ag4 1 0.2568 0.4914 0.6396 1
Ag Ag5 1 0.3804 0.7579 0.0540 1
Ag Ag6 1 0.4085 0.1387 0.5083 1
Ag Ag7 1 0.4202 0.8383 0.1837 1
Ag Ag8 1 0.5881 0.1238 0.6083 1
Ag Ag9 1 0.7022 0.3999 0.0224 1
Ag Ag10 1 0.7648 0.5248 0.2568 1
Ag Ag11 1 0.7808 0.5648 0.8008 1
Ag Ag12 1 0.8046 0.6649 0.4522 1
Ag Ag13 1 0.9984 0.9963 0.8862 1
Te Te14 1 0.0255 0.0431 0.9938 1
Te Te15 1 0.1253 0.3092 0.4297 1
Te Te16 1 0.3144 0.6184 0.8594 1
Te Te17 1 0.4390 0.8720 0.2945 1
Te Te18 1 0.5581 0.1373 0.7127 1
Te Te19 1 0.7421 0.4833 0.1436 1
Te Te20 1 0.8896 0.7481 0.5712 1
]
|
Ricci_MP
|
Ag2Te
|
14.1419
|
mp-772180
|
1
|
2316056528130269.0
|
data_[Lu6Sc6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Sc 1.3600 1.6000 0.8850
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3cm]
_cell_length_a [6.1090]
_cell_length_b [6.1090]
_cell_length_c [12.1143]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [185]
_chemical_formula_structural [LuScO3]
_chemical_formula_sum '[Lu6 Sc6 O18]'
_cell_volume [391.5343]
_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
[
Lu Lu0 4 0.3333 0.6667 0.2327 1
Lu Lu1 2 0.0000 0.0000 0.2708 1
Sc Sc2 6 0.0000 0.3334 0.9987 1
O O3 6 0.0000 0.3063 0.1690 1
O O4 6 0.0000 0.3613 0.8301 1
O O5 4 0.3333 0.6667 0.0218 1
O O6 2 0.0000 0.0000 0.4699 1
]
|
Ricci_MP
|
LuScO3
|
15.3647
|
mp-541538
|
1
|
627458977776911.6
|
data_[K16Cd8Si8O32]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [11.4465]
_cell_length_b [5.6930]
_cell_length_c [16.2303]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [K2CdSiO4]
_chemical_formula_sum '[K16 Cd8 Si8 O32]'
_cell_volume [1057.6420]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0087 0.5105 0.5598 1
K K1 4 0.0145 0.0052 0.9400 1
K K2 4 0.2280 0.0475 0.3129 1
K K3 4 0.2392 0.5389 0.1797 1
Cd Cd4 4 0.0114 0.0099 0.6882 1
Cd Cd5 4 0.2418 0.5351 0.4356 1
Si Si6 4 0.0079 0.5146 0.8100 1
Si Si7 4 0.2323 0.0228 0.0666 1
O O8 4 0.0114 0.7723 0.2994 1
O O9 4 0.0306 0.3556 0.2223 1
O O10 4 0.0734 0.3950 0.3886 1
O O11 4 0.1105 0.8774 0.0897 1
O O12 4 0.1464 0.5884 0.8281 1
O O13 4 0.1909 0.8604 0.5013 1
O O14 4 0.1933 0.2769 0.0251 1
O O15 4 0.1939 0.0708 0.6526 1
]
|
Ricci_MP
|
K2CdSiO4
|
14.7976
|
mp-30355
|
0
|
198665758248119.7
|
data_[Sr8Ag8]
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 [Pnma]
_cell_length_a [16.6171]
_cell_length_b [4.8645]
_cell_length_c [6.4057]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SrAg]
_chemical_formula_sum '[Sr8 Ag8]'
_cell_volume [517.8001]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0348 0.2500 0.7459 1
Sr Sr1 4 0.2150 0.7500 0.0125 1
Ag Ag2 4 0.1076 0.2500 0.2564 1
Ag Ag3 4 0.1429 0.7500 0.5033 1
]
|
Ricci_MP
|
SrAg
|
14.2981
|
mp-9390
|
1
|
752510204141710.9
|
data_[Er2Cu2Ge2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Cu 1.9000 1.3500 0.8200
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [4.2517]
_cell_length_b [4.2517]
_cell_length_c [7.1038]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [ErCuGe]
_chemical_formula_sum '[Er2 Cu2 Ge2]'
_cell_volume [111.2130]
_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 0.2385 1
Cu Cu1 2 0.3333 0.6667 0.0261 1
Ge Ge2 2 0.3333 0.6667 0.4617 1
]
|
Ricci_MP
|
ErCuGe
|
14.8765
|
mp-30720
|
0
|
663660760436604.4
|
data_[Mn4Hg10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [10.0051]
_cell_length_b [10.0051]
_cell_length_c [3.0170]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Mn2Hg5]
_chemical_formula_sum '[Mn4 Hg10]'
_cell_volume [302.0088]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.1806 0.3194 0.5000 1
Hg Hg1 8 0.0642 0.7967 0.0000 1
Hg Hg2 2 0.0000 0.5000 0.0000 1
]
|
Ricci_MP
|
Mn2Hg5
|
14.8219
|
mp-606023
|
0
|
397273508871984.2
|
data_[Fe8Te12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.9357]
_cell_length_b [18.0221]
_cell_length_c [5.3530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Fe2(TeO3)3]
_chemical_formula_sum '[Fe8 Te12 O36]'
_cell_volume [765.5783]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 8 0.1991 0.0648 0.2920 1
Te Te1 8 0.1184 0.6263 0.3120 1
Te Te2 4 0.1622 0.2500 0.2239 1
O O3 8 0.0464 0.5712 0.6098 1
O O4 8 0.1631 0.1233 0.9757 1
O O5 8 0.1841 0.5360 0.1229 1
O O6 8 0.2231 0.1706 0.4520 1
O O7 4 0.1266 0.7500 0.5410 1
]
|
Ricci_MP
|
Fe2(TeO3)3
|
14.5991
|
mp-29384
|
0
|
221118139515412.38
|
data_[Rb12Tl4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Tl 1.6200 1.9000 1.3325
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.5028]
_cell_length_b [8.0785]
_cell_length_c [12.9224]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.0561]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb3TlCl6]
_chemical_formula_sum '[Rb12 Tl4 Cl24]'
_cell_volume [1340.1931]
_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 0.1803 0.0651 0.8849 1
Rb Rb1 4 0.1837 0.5641 0.7370 1
Rb Rb2 4 0.4040 0.0406 0.6412 1
Tl Tl3 2 0.0000 0.0000 0.5000 1
Tl Tl4 2 0.5000 0.0000 0.0000 1
Cl Cl5 4 0.0007 0.6398 0.1876 1
Cl Cl6 4 0.1495 0.2089 0.6051 1
Cl Cl7 4 0.1512 0.6984 0.9934 1
Cl Cl8 4 0.3714 0.6864 0.3505 1
Cl Cl9 4 0.3800 0.5013 0.6223 1
Cl Cl10 4 0.4005 0.2268 0.3991 1
]
|
Ricci_MP
|
Rb3TlCl6
|
14.3446
|
mp-752565
|
1
|
119896564687280.56
|
data_[Li4Ag8F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ag 1.9300 1.6000 1.0867
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.0644]
_cell_length_b [7.0005]
_cell_length_c [11.2047]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.1964]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiAg2F4]
_chemical_formula_sum '[Li4 Ag8 F16]'
_cell_volume [411.1375]
_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 0.1030 0.7197 0.9318 1
Ag Ag1 4 0.2461 0.1706 0.9456 1
Ag Ag2 4 0.4953 0.5080 0.7765 1
F F3 4 0.1569 0.6570 0.6007 1
F F4 4 0.2404 0.2446 0.7202 1
F F5 4 0.2422 0.0262 0.4892 1
F F6 4 0.3246 0.6245 0.4001 1
]
|
Ricci_MP
|
LiAg2F4
|
14.0788
|
mp-23199
|
1
|
771706395658504.0
|
data_[Ba4Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.0098]
_cell_length_b [4.8330]
_cell_length_c [9.5504]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaCl2]
_chemical_formula_sum '[Ba4 Cl8]'
_cell_volume [369.7118]
_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 0.2474 0.2500 0.1124 1
Cl Cl1 4 0.0226 0.2500 0.8346 1
Cl Cl2 4 0.1412 0.2500 0.4266 1
]
|
Ricci_MP
|
BaCl2
|
14.8875
|
mp-722910
|
0
|
529128611197882.2
|
data_[K8B24H20N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
B 2.0400 0.8500 0.4100
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 [Cmcm]
_cell_length_a [6.0541]
_cell_length_b [16.9993]
_cell_length_c [8.2194]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [K2B6H5NO2]
_chemical_formula_sum '[K8 B24 H20 N4 O8]'
_cell_volume [845.9035]
_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 0.0000 0.0000 0.0000 1
K K1 4 0.0000 0.2896 0.7500 1
B B2 16 0.1431 0.3523 0.1450 1
B B3 4 0.0000 0.2810 0.2500 1
B B4 4 0.0000 0.4221 0.2500 1
H H5 16 0.2191 0.1496 0.5395 1
H H6 4 0.0000 0.2105 0.2500 1
N N7 4 0.0000 0.4895 0.7500 1
O O8 8 0.1803 0.4514 0.7500 1
]
|
Ricci_MP
|
K2B6H5NO2
|
14.7236
|
mp-416
|
0
|
67762306386818.59
|
data_[Cr6Os2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [4.6482]
_cell_length_b [4.6482]
_cell_length_c [4.6482]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [Cr3Os]
_chemical_formula_sum '[Cr6 Os2]'
_cell_volume [100.4299]
_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
[
Cr Cr0 6 0.0000 0.5000 0.2500 1
Os Os1 2 0.0000 0.0000 0.0000 1
]
|
Ricci_MP
|
Cr3Os
|
13.831
|
mp-643427
|
1
|
284118769746919.06
|
data_[Mn4H8S4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.9076]
_cell_length_b [8.0924]
_cell_length_c [7.9409]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.9007]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [MnH2SO5]
_chemical_formula_sum '[Mn4 H8 S4 O20]'
_cell_volume [402.6276]
_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 0.2500 0.2500 0.0000 1
H H1 8 0.0930 0.0393 0.7121 1
S S2 4 0.0000 0.4139 0.2500 1
O O3 8 0.0204 0.3096 0.1055 1
O O4 8 0.1941 0.4776 0.8352 1
O O5 4 0.0000 0.1107 0.7500 1
]
|
Ricci_MP
|
MnH2SO5
|
14.4535
|
mp-23712
|
0
|
1668343314643815.2
|
data_[Mg4H8]
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
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.3008]
_cell_length_b [3.1133]
_cell_length_c [5.9968]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [MgH2]
_chemical_formula_sum '[Mg4 H8]'
_cell_volume [98.9653]
_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 0.2485 0.2500 0.1033 1
H H1 4 0.0226 0.7500 0.3331 1
H H2 4 0.1391 0.7500 0.9253 1
]
|
Ricci_MP
|
MgH2
|
15.2223
|
mp-3704
|
0
|
975358781620854.6
|
data_[Cs8Mn12Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mn 1.5500 1.4000 0.6483
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [6.3324]
_cell_length_b [12.2367]
_cell_length_c [14.7434]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Cs2Mn3Se4]
_chemical_formula_sum '[Cs8 Mn12 Se16]'
_cell_volume [1142.4343]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2346 0.1210 0.0000 1
Mn Mn1 8 0.0000 0.2297 0.2500 1
Mn Mn2 4 0.0000 0.5000 0.2500 1
Se Se3 16 0.2204 0.3665 0.1526 1
]
|
Ricci_MP
|
Cs2Mn3Se4
|
14.9892
|
mp-767214
|
0
|
372141733505883.2
|
data_[Li4Al2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.0194]
_cell_length_b [6.1915]
_cell_length_c [8.3699]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.7477]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li2AlPCO7]
_chemical_formula_sum '[Li4 Al2 P2 C2 O14]'
_cell_volume [259.5624]
_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 0.2259 0.0167 0.7893 1
Al Al1 2 0.2092 0.7500 0.3457 1
P P2 2 0.2767 0.2500 0.4262 1
C C3 2 0.2666 0.7500 0.0614 1
O O4 4 0.1896 0.0507 0.3268 1
O O5 2 0.0313 0.7500 0.1206 1
O O6 2 0.1431 0.2500 0.5895 1
O O7 2 0.3033 0.7500 0.9130 1
O O8 2 0.4157 0.7500 0.5362 1
O O9 2 0.4644 0.7500 0.1743 1
]
|
Ricci_MP
|
Li2AlPCO7
|
14.5707
|
mp-169
|
1
|
5018618180422213.0
|
data_[C6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [2.4684]
_cell_length_b [2.4684]
_cell_length_c [12.0611]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [C]
_chemical_formula_sum '[C6]'
_cell_volume [63.6401]
_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
[
C C0 6 0.0000 0.0000 0.1667 1
]
|
Ricci_MP
|
C
|
15.7006
|
mp-707175
|
0
|
140915023773485.78
|
data_[Be4H24N8F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4290]
_cell_length_b [7.8542]
_cell_length_c [9.9474]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5424]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BeH6(NF2)2]
_chemical_formula_sum '[Be4 H24 N8 F16]'
_cell_volume [424.1403]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Be Be0 4 0.2267 0.2117 0.4259 1
H H1 4 0.0527 0.5760 0.2552 1
H H2 4 0.1902 0.6567 0.8392 1
H H3 4 0.2032 0.6946 0.4654 1
H H4 4 0.3228 0.6350 0.1862 1
H H5 4 0.3290 0.0168 0.8121 1
H H6 4 0.4673 0.7364 0.8815 1
N N7 4 0.2430 0.5961 0.2750 1
N N8 4 0.2777 0.7311 0.3714 1
F F9 4 0.0146 0.6820 0.5891 1
F F10 4 0.2109 0.0592 0.3219 1
F F11 4 0.2703 0.1500 0.5729 1
F F12 4 0.4521 0.1757 0.8824 1
]
|
Ricci_MP
|
BeH6(NF2)2
|
14.149
|
mp-776906
|
1
|
78485574620326.9
|
data_[Ti9Mn3Fe6P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
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 [R3]
_cell_length_a [8.7245]
_cell_length_b [8.7245]
_cell_length_c [20.8033]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Ti3MnFe2(PO4)6]
_chemical_formula_sum '[Ti9 Mn3 Fe6 P18 O72]'
_cell_volume [1371.3297]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 3 0.0000 0.0000 0.3540 1
Ti Ti1 3 0.0000 0.0000 0.6452 1
Ti Ti2 3 0.0000 0.0000 0.8570 1
Mn Mn3 3 0.0000 0.0000 0.1432 1
Fe Fe4 3 0.0000 0.0000 0.0029 1
Fe Fe5 3 0.0000 0.0000 0.5014 1
P P6 9 0.0362 0.3682 0.9157 1
P P7 9 0.0437 0.6713 0.4164 1
O O8 9 0.0027 0.1890 0.3092 1
O O9 9 0.0034 0.8138 0.8107 1
O O10 9 0.0163 0.1808 0.9255 1
O O11 9 0.0243 0.8388 0.4246 1
O O12 9 0.1243 0.4542 0.8540 1
O O13 9 0.1594 0.6901 0.7373 1
O O14 9 0.1627 0.6919 0.3581 1
O O15 9 0.1643 0.4886 0.2474 1
]
|
Ricci_MP
|
Ti3MnFe2(PO4)6
|
13.8948
|
mp-768051
|
1
|
2053325912459110.8
|
data_[Li9Ti3Co9O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.6823]
_cell_length_b [5.6823]
_cell_length_c [14.5806]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li3TiCo3O8]
_chemical_formula_sum '[Li9 Ti3 Co9 O24]'
_cell_volume [407.7071]
_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 9 0.0000 0.5000 0.5000 1
Ti Ti1 3 0.0000 0.0000 0.0000 1
Co Co2 9 0.0000 0.5000 0.0000 1
O O3 18 0.0008 0.5004 0.2605 1
O O4 6 0.0000 0.0000 0.2627 1
]
|
Ricci_MP
|
Li3TiCo3O8
|
15.3125
|
mp-14561
|
0
|
85013571761455.14
|
data_[Ba4Si8Ir8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Si 1.9000 1.1000 0.5400
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.9773]
_cell_length_b [6.7746]
_cell_length_c [7.7905]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8390]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba(SiIr)2]
_chemical_formula_sum '[Ba4 Si8 Ir8]'
_cell_volume [420.8064]
_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 0.2355 0.1191 0.4985 1
Si Si1 4 0.0734 0.5805 0.3710 1
Si Si2 4 0.4369 0.6481 0.6871 1
Ir Ir3 4 0.1374 0.6668 0.6700 1
Ir Ir4 4 0.3785 0.6053 0.3863 1
]
|
Ricci_MP
|
Ba(SiIr)2
|
13.9295
|
mp-753854
|
0
|
190335387380667.3
|
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 [Pc]
_cell_length_a [7.7450]
_cell_length_b [7.8040]
_cell_length_c [9.9789]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.7691]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Rb2PH3SeO8]
_chemical_formula_sum '[Rb4 P2 H6 Se2 O16]'
_cell_volume [470.2583]
_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 0.3774 0.4357 0.9549 1
Rb Rb1 2 0.5851 0.0653 0.3823 1
P P2 2 0.1411 0.0575 0.4181 1
H H3 2 0.0122 0.2379 0.1916 1
H H4 2 0.1148 0.2727 0.5542 1
H H5 2 0.8838 0.1493 0.7908 1
Se Se6 2 0.8470 0.4368 0.9225 1
O O7 2 0.0954 0.4685 0.5614 1
O O8 2 0.1564 0.2057 0.3192 1
O O9 2 0.1565 0.1449 0.5692 1
O O10 2 0.3207 0.0729 0.9917 1
O O11 2 0.6413 0.4239 0.3403 1
O O12 2 0.8196 0.2810 0.0260 1
O O13 2 0.8341 0.3430 0.7646 1
O O14 2 0.8977 0.0177 0.7858 1
]
|
Ricci_MP
|
Rb2PH3SeO8
|
14.2795
|
mp-12984
|
0
|
1390839723973645.8
|
data_[Tb4Cu4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6189]
_cell_length_b [7.3417]
_cell_length_c [7.1012]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.0730]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TbCuSe2]
_chemical_formula_sum '[Tb4 Cu4 Se8]'
_cell_volume [343.1419]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.1960 0.0419 0.7989 1
Cu Cu1 4 0.4257 0.6588 0.9550 1
Se Se2 4 0.0714 0.7243 0.9973 1
Se Se3 4 0.4001 0.1120 0.2177 1
]
|
Ricci_MP
|
TbCuSe2
|
15.1433
|
mp-698325
|
1
|
20859883015556.16
|
data_[Ba8H32C24O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
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 [I-4]
_cell_length_a [14.2869]
_cell_length_b [14.2869]
_cell_length_c [7.1391]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [BaH4(CO2)3]
_chemical_formula_sum '[Ba8 H32 C24 O48]'
_cell_volume [1457.2027]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.0256 0.8286 0.8065 1
H H1 8 0.0331 0.3970 0.4146 1
H H2 8 0.0475 0.7747 0.3373 1
H H3 8 0.1255 0.3505 0.7755 1
H H4 8 0.2218 0.7750 0.4220 1
C C5 8 0.0025 0.8375 0.3204 1
C C6 8 0.0896 0.3972 0.5204 1
C C7 8 0.2101 0.2784 0.9928 1
O O8 8 0.0161 0.8899 0.1772 1
O O9 8 0.0593 0.1480 0.4437 1
O O10 8 0.0613 0.6639 0.0090 1
O O11 8 0.0674 0.3497 0.6717 1
O O12 8 0.1487 0.7020 0.6124 1
O O13 8 0.1527 0.2123 0.0030 1
]
|
Ricci_MP
|
BaH4(CO2)3
|
13.3193
|
mp-775447
|
1
|
288534627385845.9
|
data_[Li8Ti4V6Cr8O36]
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
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [8.9626]
_cell_length_b [24.9849]
_cell_length_c [2.9769]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Li4Ti2V3Cr4O18]
_chemical_formula_sum '[Li8 Ti4 V6 Cr8 O36]'
_cell_volume [666.6266]
_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 0.1878 0.4938 0.0000 1
Li Li1 4 0.2080 0.6900 0.0000 1
Ti Ti2 4 0.0068 0.3974 0.0000 1
V V3 4 0.1454 0.3025 0.5000 1
V V4 2 0.0000 0.0000 0.0000 1
Cr Cr5 4 0.0191 0.8106 0.0000 1
Cr Cr6 4 0.1484 0.0863 0.5000 1
O O7 4 0.0005 0.0758 0.0000 1
O O8 4 0.0458 0.6598 0.5000 1
O O9 4 0.0608 0.4418 0.5000 1
O O10 4 0.0908 0.2562 0.0000 1
O O11 4 0.1133 0.1646 0.5000 1
O O12 4 0.1504 0.0047 0.5000 1
O O13 4 0.1525 0.7848 0.5000 1
O O14 4 0.1877 0.3537 0.0000 1
O O15 4 0.2019 0.5857 0.0000 1
]
|
Ricci_MP
|
Li4Ti2V3Cr4O18
|
14.4602
|
mp-777465
|
1
|
313585549418423.06
|
data_[Li18P18W12O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
P 2.1900 1.0000 0.5500
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [8.6937]
_cell_length_b [8.6937]
_cell_length_c [23.3745]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Li3P3(WO6)2]
_chemical_formula_sum '[Li18 P18 W12 O72]'
_cell_volume [1529.9710]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 18 0.0190 0.3778 0.7169 1
P P1 18 0.0004 0.7069 0.7493 1
W W2 6 0.0000 0.0000 0.1443 1
W W3 6 0.0000 0.0000 0.3467 1
O O4 18 0.0028 0.7985 0.8043 1
O O5 18 0.0581 0.8329 0.0876 1
O O6 18 0.0831 0.5697 0.3658 1
O O7 18 0.0923 0.5654 0.0636 1
]
|
Ricci_MP
|
Li3P3(WO6)2
|
14.4964
|
mp-20482
|
0
|
1051698378767955.2
|
data_[Eu2Ag2P2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.4080]
_cell_length_b [4.4080]
_cell_length_c [8.0425]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [EuAgP]
_chemical_formula_sum '[Eu2 Ag2 P2]'
_cell_volume [135.3320]
_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
[
Eu Eu0 2 0.0000 0.0000 0.0000 1
Ag Ag1 2 0.3333 0.6667 0.7500 1
P P2 2 0.3333 0.6667 0.2500 1
]
|
Ricci_MP
|
EuAgP
|
15.0219
|
mp-30500
|
0
|
340600017389978.6
|
data_[Ti2Cd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [2.9109]
_cell_length_b [2.9109]
_cell_length_c [9.1073]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [TiCd]
_chemical_formula_sum '[Ti2 Cd2]'
_cell_volume [77.1706]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.0000 0.5000 0.3927 1
Cd Cd1 2 0.0000 0.5000 0.8641 1
]
|
Ricci_MP
|
TiCd
|
14.5322
|
mp-22691
|
0
|
1415136341726201.2
|
data_[In6Se6]
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 [R3m]
_cell_length_a [4.0949]
_cell_length_b [4.0949]
_cell_length_c [26.8897]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [InSe]
_chemical_formula_sum '[In6 Se6]'
_cell_volume [390.4871]
_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
[
In In0 3 0.0000 0.0000 0.8913 1
In In1 3 0.0000 0.0000 0.9966 1
Se Se2 3 0.0000 0.0000 0.1774 1
Se Se3 3 0.0000 0.0000 0.3770 1
]
|
Ricci_MP
|
InSe
|
15.1508
|
mp-775402
|
1
|
216262269626616.6
|
data_[Li4Ni7O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.9200]
_cell_length_b [6.4320]
_cell_length_c [7.6546]
_cell_angle_alpha [87.7965]
_cell_angle_beta [79.3805]
_cell_angle_gamma [83.7305]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li4(NiO2)7]
_chemical_formula_sum '[Li4 Ni7 O14]'
_cell_volume [236.6205]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0722 0.8573 0.8589 1
Li Li1 2 0.2203 0.5743 0.5734 1
Ni Ni2 2 0.1403 0.7116 0.2189 1
Ni Ni3 2 0.2874 0.4238 0.9314 1
Ni Ni4 2 0.4299 0.1380 0.6445 1
Ni Ni5 1 0.0000 0.0000 0.5000 1
O O6 2 0.0142 0.4557 0.1740 1
O O7 2 0.0875 0.2662 0.5553 1
O O8 2 0.1613 0.1674 0.8796 1
O O9 2 0.2256 0.9772 0.2724 1
O O10 2 0.3063 0.8846 0.5964 1
O O11 2 0.3739 0.6895 0.9932 1
O O12 2 0.4523 0.6056 0.3192 1
]
|
Ricci_MP
|
Li4(NiO2)7
|
14.335
|
mp-34475
|
0
|
512320504336431.5
|
data_[Ta8Mn4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [4.7938]
_cell_length_b [17.4166]
_cell_length_c [5.2007]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Ta2MnO6]
_chemical_formula_sum '[Ta8 Mn4 O24]'
_cell_volume [434.2172]
_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 0.2186 0.7500 1
Ta Ta1 4 0.0000 0.4460 0.2500 1
Mn Mn2 4 0.0000 0.1072 0.2500 1
O O3 8 0.2146 0.4654 0.5672 1
O O4 8 0.2306 0.1284 0.6084 1
O O5 8 0.2381 0.2127 0.0729 1
]
|
Ricci_MP
|
Ta2MnO6
|
14.7095
|
mp-541612
|
1
|
16154453109451.064
|
data_[La8Os12O38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Os 2.2000 1.3000 0.6730
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I23]
_cell_length_a [9.1497]
_cell_length_b [9.1497]
_cell_length_c [9.1497]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [197]
_chemical_formula_structural [La4Os6O19]
_chemical_formula_sum '[La8 Os12 O38]'
_cell_volume [765.9820]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 8 0.1572 0.1572 0.8428 1
Os Os1 12 0.0000 0.1372 0.5000 1
O O2 24 0.0115 0.2837 0.3436 1
O O3 12 0.0000 0.0000 0.3240 1
O O4 2 0.0000 0.0000 0.0000 1
]
|
Ricci_MP
|
La4Os6O19
|
13.2083
|
mp-15501
|
0
|
720626169550623.2
|
data_[Sr32Ti8As32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ti 1.5400 1.4000 0.8517
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P-43n]
_cell_length_a [12.9848]
_cell_length_b [12.9848]
_cell_length_c [12.9848]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [218]
_chemical_formula_structural [Sr4TiAs4]
_chemical_formula_sum '[Sr32 Ti8 As32]'
_cell_volume [2189.2844]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 24 0.0952 0.1374 0.6472 1
Sr Sr1 8 0.1474 0.1474 0.1474 1
Ti Ti2 6 0.0000 0.5000 0.2500 1
Ti Ti3 2 0.0000 0.0000 0.0000 1
As As4 24 0.1085 0.3845 0.6445 1
As As5 8 0.1097 0.1097 0.8903 1
]
|
Ricci_MP
|
Sr4TiAs4
|
14.8577
|
mp-768633
|
1
|
6786542726978.823
|
data_[Sr4La2Cl14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
La 1.1000 1.9500 1.1720
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.9659]
_cell_length_b [10.6005]
_cell_length_c [8.4518]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.6686]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Sr2LaCl7]
_chemical_formula_sum '[Sr4 La2 Cl14]'
_cell_volume [667.7535]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.2324 0.0288 0.7623 1
La La1 2 0.2580 0.7500 0.2050 1
Cl Cl2 4 0.1552 0.5769 0.4203 1
Cl Cl3 4 0.3749 0.5088 0.1383 1
Cl Cl4 2 0.1240 0.2500 0.9297 1
Cl Cl5 2 0.1940 0.7500 0.8480 1
Cl Cl6 2 0.3605 0.2500 0.6147 1
]
|
Ricci_MP
|
Sr2LaCl7
|
12.8316
|
mp-571330
|
0
|
145594737946542.7
|
data_[Nd3Al1C1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Al 1.6100 1.2500 0.6750
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.1001]
_cell_length_b [5.1001]
_cell_length_c [5.1001]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Nd3AlC]
_chemical_formula_sum '[Nd3 Al1 C1]'
_cell_volume [132.6605]
_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
[
Nd Nd0 3 0.0000 0.5000 0.5000 1
Al Al1 1 0.0000 0.0000 0.0000 1
C C2 1 0.5000 0.5000 0.5000 1
]
|
Ricci_MP
|
Nd3AlC
|
14.1631
|
mp-10871
|
0
|
910013484128633.4
|
data_[Al1Au1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.2239]
_cell_length_b [3.2239]
_cell_length_c [3.2239]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [AlAu]
_chemical_formula_sum '[Al1 Au1]'
_cell_volume [33.5090]
_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
[
Al Al0 1 0.0000 0.0000 0.0000 1
Au Au1 1 0.5000 0.5000 0.5000 1
]
|
Ricci_MP
|
AlAu
|
14.959
|
mp-686076
|
1
|
806929826374764.4
|
data_[Ga36Te60Pb6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Te 2.1000 1.4000 1.2933
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [P3_221]
_cell_length_a [14.8646]
_cell_length_b [14.8646]
_cell_length_c [18.0950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [154]
_chemical_formula_structural [Ga6Te10Pb]
_chemical_formula_sum '[Ga36 Te60 Pb6]'
_cell_volume [3462.5405]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 6 0.0114 0.0842 0.0805 1
Ga Ga1 6 0.0751 0.8558 0.5976 1
Ga Ga2 6 0.1147 0.5931 0.6022 1
Ga Ga3 6 0.1880 0.7435 0.0746 1
Ga Ga4 6 0.2523 0.5759 0.9184 1
Ga Ga5 6 0.2524 0.5950 0.4158 1
Te Te6 6 0.0027 0.6705 0.0024 1
Te Te7 6 0.0337 0.1352 0.7292 1
Te Te8 6 0.0608 0.5394 0.4606 1
Te Te9 6 0.0824 0.4249 0.6785 1
Te Te10 6 0.1288 0.8536 0.4569 1
Te Te11 6 0.1727 0.6613 0.8309 1
Te Te12 6 0.1743 0.7822 0.2144 1
Te Te13 6 0.1972 0.5673 0.0627 1
Te Te14 6 0.2352 0.5361 0.2723 1
Te Te15 3 0.0000 0.2466 0.3333 1
Te Te16 3 0.0000 0.8448 0.8333 1
Pb Pb17 6 0.0819 0.3452 0.5128 1
]
|
Ricci_MP
|
Ga6Te10Pb
|
14.9068
|
mp-554252
|
1
|
593622562775964.6
|
data_[K8Na4Cr4F24]
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
Cr 1.6600 1.4000 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.4312]
_cell_length_b [8.4312]
_cell_length_c [8.4312]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2NaCrF6]
_chemical_formula_sum '[K8 Na4 Cr4 F24]'
_cell_volume [599.3253]
_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 0.2500 0.2500 0.2500 1
Na Na1 4 0.0000 0.0000 0.5000 1
Cr Cr2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2312 1
]
|
Ricci_MP
|
K2NaCrF6
|
14.7735
|
mp-778268
|
1
|
100915329719439.31
|
data_[Ti9Cr3Sb6P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Cr 1.6600 1.4000 0.9400
Sb 2.0500 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.6472]
_cell_length_b [8.6472]
_cell_length_c [21.9253]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Ti3CrSb2(PO4)6]
_chemical_formula_sum '[Ti9 Cr3 Sb6 P18 O72]'
_cell_volume [1419.7957]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 3 0.0000 0.0000 0.1476 1
Ti Ti1 3 0.0000 0.0000 0.3516 1
Ti Ti2 3 0.0000 0.0000 0.6475 1
Cr Cr3 3 0.0000 0.0000 0.8534 1
Sb Sb4 3 0.0000 0.0000 0.4979 1
Sb Sb5 3 0.0000 0.0000 0.9992 1
P P6 9 0.0423 0.6668 0.9167 1
P P7 9 0.0440 0.3766 0.4174 1
O O8 9 0.0057 0.8087 0.1917 1
O O9 9 0.0062 0.1978 0.6914 1
O O10 9 0.0193 0.1835 0.4164 1
O O11 9 0.0214 0.8359 0.9188 1
O O12 9 0.1396 0.4637 0.4754 1
O O13 9 0.1427 0.6720 0.9748 1
O O14 9 0.1680 0.4818 0.7487 1
O O15 9 0.1686 0.6876 0.2496 1
]
|
Ricci_MP
|
Ti3CrSb2(PO4)6
|
14.004
|
mp-542196
|
0
|
180343292542392.28
|
data_[Cr8Bi24O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ccc2]
_cell_length_a [12.7654]
_cell_length_b [20.2042]
_cell_length_c [5.9916]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [37]
_chemical_formula_structural [Cr2(Bi2O5)3]
_chemical_formula_sum '[Cr8 Bi24 O60]'
_cell_volume [1545.3217]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 8 0.1282 0.3373 0.1460 1
Bi Bi1 8 0.0961 0.2018 0.6698 1
Bi Bi2 8 0.1086 0.0626 0.2760 1
Bi Bi3 8 0.1834 0.4314 0.6754 1
O O4 8 0.0128 0.1559 0.3898 1
O O5 8 0.0510 0.2729 0.0773 1
O O6 8 0.0618 0.4068 0.1400 1
O O7 8 0.1560 0.0982 0.6199 1
O O8 8 0.1803 0.3270 0.3991 1
O O9 8 0.2233 0.3432 0.9492 1
O O10 8 0.2480 0.4978 0.4100 1
O O11 4 0.0000 0.0000 0.4597 1
]
|
Ricci_MP
|
Cr2(Bi2O5)3
|
14.2561
|
mp-766723
|
0
|
618665536961442.2
|
data_[Co4Te8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [7.4136]
_cell_length_b [10.7666]
_cell_length_c [6.0421]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [CoTe2O5]
_chemical_formula_sum '[Co4 Te8 O20]'
_cell_volume [482.2804]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.0000 0.0608 0.7500 1
Te Te1 8 0.1361 0.3469 0.5099 1
O O2 8 0.1481 0.0636 0.0513 1
O O3 8 0.1920 0.2065 0.6893 1
O O4 4 0.0000 0.4415 0.7500 1
]
|
Ricci_MP
|
CoTe2O5
|
14.7915
|
mp-561090
|
0
|
102084687229663.69
|
data_[Si136O272]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [20.0156]
_cell_length_b [20.0156]
_cell_length_c [20.0156]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si136 O272]'
_cell_volume [8018.7058]
_cell_formula_units_Z [136]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 96 0.0042 0.1925 0.8075 1
Si Si1 32 0.0923 0.0923 0.4077 1
Si Si2 8 0.0000 0.0000 0.5000 1
O O3 96 0.0323 0.1250 0.2177 1
O O4 96 0.0756 0.0756 0.3307 1
O O5 48 0.0000 0.0000 0.2510 1
O O6 32 0.0461 0.0461 0.4539 1
]
|
Ricci_MP
|
SiO2
|
14.009
|
mp-773305
|
0
|
12020701059640.8
|
data_[Mn9Fe3O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.8218]
_cell_length_b [5.8218]
_cell_length_c [14.6038]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Mn3FeO8]
_chemical_formula_sum '[Mn9 Fe3 O24]'
_cell_volume [428.6579]
_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
[
Mn Mn0 9 0.0000 0.5000 0.0000 1
Fe Fe1 3 -0.0000 -0.0000 0.5000 1
O O2 18 0.0363 0.5181 0.2576 1
O O3 6 0.0000 0.0000 0.2660 1
]
|
Ricci_MP
|
Mn3FeO8
|
13.0799
|
mp-778026
|
0
|
260841265981336.5
|
data_[Li8Mn4F16]
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 [P4_322]
_cell_length_a [6.1300]
_cell_length_b [6.1300]
_cell_length_c [8.6247]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [95]
_chemical_formula_structural [Li2MnF4]
_chemical_formula_sum '[Li8 Mn4 F16]'
_cell_volume [324.0899]
_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 0.2164 0.0000 1
Li Li1 4 0.2475 0.2475 0.6250 1
Mn Mn2 4 0.2277 0.5000 0.2500 1
F F3 8 0.0030 0.2429 0.2378 1
F F4 8 0.2486 0.4803 0.0017 1
]
|
Ricci_MP
|
Li2MnF4
|
14.4164
|
mp-6507
|
1
|
623195245885957.6
|
data_[Na8Zn8Si8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [13.8208]
_cell_length_b [9.3764]
_cell_length_c [5.1697]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [Na2Zn2Si2O7]
_chemical_formula_sum '[Na8 Zn8 Si8 O28]'
_cell_volume [669.9388]
_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 0.0078 1
Na Na1 4 0.2500 0.0361 0.0214 1
Zn Zn2 8 0.0800 0.2145 0.5573 1
Si Si3 8 0.1403 0.3803 0.0487 1
O O4 8 0.0634 0.2662 0.1839 1
O O5 8 0.1260 0.3878 0.7364 1
O O6 8 0.1290 0.0366 0.6849 1
O O7 4 0.2500 0.3147 0.1225 1
]
|
Ricci_MP
|
Na2Zn2Si2O7
|
14.7946
|
mp-31469
|
0
|
51753715456939.125
|
data_[Hf10Cu2Sn6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Cu 1.9000 1.3500 0.8200
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [8.5880]
_cell_length_b [8.5880]
_cell_length_c [5.8299]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [Hf5CuSn3]
_chemical_formula_sum '[Hf10 Cu2 Sn6]'
_cell_volume [372.3694]
_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
[
Hf Hf0 6 0.0000 0.2626 0.2500 1
Hf Hf1 4 0.3333 0.6667 0.0000 1
Cu Cu2 2 0.0000 0.0000 0.0000 1
Sn Sn3 6 0.0000 0.3874 0.7500 1
]
|
Ricci_MP
|
Hf5CuSn3
|
13.7139
|
mp-19861
|
1
|
358758859910833.6
|
data_[La4Cr4Sb12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Cr 1.6600 1.4000 0.9400
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [13.4250]
_cell_length_b [6.2723]
_cell_length_c [6.1637]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [LaCrSb3]
_chemical_formula_sum '[La4 Cr4 Sb12]'
_cell_volume [519.0103]
_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 0.3073 0.0058 0.2500 1
Cr Cr1 4 0.0888 0.7500 0.0000 1
Sb Sb2 4 0.0624 0.0997 0.2500 1
Sb Sb3 4 0.2146 0.5052 0.2500 1
Sb Sb4 4 0.4988 0.7500 0.0000 1
]
|
Ricci_MP
|
LaCrSb3
|
14.5548
|
mp-3848
|
0
|
706975804263300.8
|
data_[Ba3Ge12O27]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P321]
_cell_length_a [11.7933]
_cell_length_b [11.7933]
_cell_length_c [4.8258]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [150]
_chemical_formula_structural [BaGe4O9]
_chemical_formula_sum '[Ba3 Ge12 O27]'
_cell_volume [581.2533]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 3 0.0000 0.6683 0.0000 1
Ge Ge1 6 0.1501 0.4875 0.4114 1
Ge Ge2 3 0.0000 0.1792 0.5000 1
Ge Ge3 2 0.3333 0.6667 0.9028 1
Ge Ge4 1 0.0000 0.0000 0.0000 1
O O5 6 0.0640 0.9115 0.7649 1
O O6 6 0.1129 0.3252 0.3107 1
O O7 6 0.1815 0.5939 0.1287 1
O O8 6 0.2502 0.7370 0.6784 1
O O9 3 0.0000 0.4826 0.5000 1
]
|
Ricci_MP
|
BaGe4O9
|
14.8494
|
mp-673673
|
1
|
20188633980076.254
|
data_[Nd2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.1886]
_cell_length_b [4.1959]
_cell_length_c [7.7741]
_cell_angle_alpha [82.8135]
_cell_angle_beta [74.4528]
_cell_angle_gamma [60.6985]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NdO3]
_chemical_formula_sum '[Nd2 O6]'
_cell_volume [114.7879]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 1 0.3985 0.8357 0.3561 1
Nd Nd1 1 0.5337 0.1883 0.7426 1
O O2 1 0.1008 0.6041 0.1789 1
O O3 1 0.2385 0.8460 0.6606 1
O O4 1 0.3174 0.2740 0.0945 1
O O5 1 0.6934 0.1874 0.4181 1
O O6 1 0.8057 0.5193 0.8669 1
O O7 1 0.9153 0.5417 0.6804 1
]
|
Ricci_MP
|
NdO3
|
13.3051
|
mp-28577
|
1
|
609834631429202.4
|
data_[Rb4Br4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Br 2.9600 1.1500 0.8825
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [7.1513]
_cell_length_b [7.1513]
_cell_length_c [11.1273]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [RbBrF4]
_chemical_formula_sum '[Rb4 Br4 F16]'
_cell_volume [569.0708]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.0000 0.0000 1
Br Br1 4 0.0000 0.5000 0.0000 1
F F2 16 0.1402 0.3598 0.3819 1
]
|
Ricci_MP
|
RbBrF4
|
14.7852
|
mp-774072
|
0
|
30104970398926.902
|
data_[Fe7O3F13]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.1675]
_cell_length_b [6.1991]
_cell_length_c [10.5987]
_cell_angle_alpha [106.7074]
_cell_angle_beta [90.5634]
_cell_angle_gamma [118.5724]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Fe7O3F13]
_chemical_formula_sum '[Fe7 O3 F13]'
_cell_volume [335.5803]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 1 0.0177 0.4923 0.4948 1
Fe Fe1 1 0.2434 0.0119 0.7513 1
Fe Fe2 1 0.4701 0.4838 0.9946 1
Fe Fe3 1 0.7340 0.9959 0.2593 1
Fe Fe4 1 0.7340 0.4976 0.2635 1
Fe Fe5 1 0.7544 0.4822 0.7479 1
Fe Fe6 1 0.8177 0.1379 0.9278 1
O O7 1 0.1215 0.2358 0.8851 1
O O8 1 0.6354 0.2788 0.8706 1
O O9 1 0.6853 0.2730 0.3652 1
F F10 1 0.0745 0.7005 0.3731 1
F F11 1 0.0801 0.2305 0.3709 1
F F12 1 0.0868 0.7403 0.8492 1
F F13 1 0.3226 0.7447 0.6156 1
F F14 1 0.4131 0.2785 0.6547 1
F F15 1 0.4351 0.2920 0.1313 1
F F16 1 0.4377 0.7801 0.1248 1
F F17 1 0.6454 0.7566 0.3618 1
F F18 1 0.6531 0.7512 0.8759 1
F F19 1 0.8393 0.7397 0.1482 1
F F20 1 0.8455 0.2355 0.1267 1
F F21 1 0.8744 0.7024 0.6228 1
F F22 1 0.8798 0.2903 0.6189 1
]
|
Ricci_MP
|
Fe7O3F13
|
13.4786
|
mp-4558
|
1
|
661134596896984.1
|
data_[Li16Ge4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [7.8796]
_cell_length_b [7.4325]
_cell_length_c [6.1384]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Li4GeO4]
_chemical_formula_sum '[Li16 Ge4 O16]'
_cell_volume [359.4944]
_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 0.1479 0.2733 0.7500 1
Li Li1 8 0.1619 0.0000 0.0000 1
Ge Ge2 4 0.0000 0.3387 0.2500 1
O O3 8 0.0000 0.2037 0.0075 1
O O4 8 0.1945 0.4613 0.2500 1
]
|
Ricci_MP
|
Li4GeO4
|
14.8203
|
mp-570319
|
1
|
867993955133420.1
|
data_[Y9Co27H18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.9409]
_cell_length_b [4.9409]
_cell_length_c [27.3881]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [YCo3H2]
_chemical_formula_sum '[Y9 Co27 H18]'
_cell_volume [579.0412]
_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
[
Y Y0 6 0.0000 0.0000 0.1281 1
Y Y1 3 0.0000 0.0000 0.0000 1
Co Co2 18 0.0015 0.5008 0.0717 1
Co Co3 6 0.0000 0.0000 0.3321 1
Co Co4 3 -0.0000 -0.0000 0.5000 1
H H5 18 0.0061 0.5031 0.1345 1
]
|
Ricci_MP
|
YCo3H2
|
14.9385
|
mp-850814
|
0
|
942131999192578.6
|
data_[Na8Sb8O16]
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 [Pbca]
_cell_length_a [5.5082]
_cell_length_b [16.6171]
_cell_length_c [6.7697]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [NaSbO2]
_chemical_formula_sum '[Na8 Sb8 O16]'
_cell_volume [619.6319]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.2392 0.2040 0.5929 1
Sb Sb1 8 0.2491 0.0832 0.0833 1
O O2 8 0.0777 0.6246 0.3278 1
O O3 8 0.1813 0.6740 0.9196 1
]
|
Ricci_MP
|
NaSbO2
|
14.9741
|
mp-27808
|
1
|
1143355919017714.2
|
data_[Te24Cl8O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [11.9260]
_cell_length_b [6.9606]
_cell_length_c [15.6802]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Te6Cl2O11]
_chemical_formula_sum '[Te24 Cl8 O44]'
_cell_volume [1301.6511]
_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 16 0.1566 0.3669 0.0860 1
Te Te1 8 0.0000 0.0752 0.6420 1
Cl Cl2 8 0.1608 0.2910 0.7500 1
O O3 16 0.1199 0.0785 0.0950 1
O O4 16 0.1510 0.3348 0.5362 1
O O5 8 0.0000 0.4233 0.1148 1
O O6 4 0.0000 0.0707 0.2500 1
]
|
Ricci_MP
|
Te6Cl2O11
|
15.0582
|
mp-554175
|
1
|
669949830413813.1
|
data_[Si32O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [13.6892]
_cell_length_b [13.6892]
_cell_length_c [10.4856]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si32 O64]'
_cell_volume [1964.9201]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 16 0.0000 0.3539 0.2500 1
Si Si1 16 0.1901 0.3099 0.3574 1
O O2 32 0.0717 0.2887 0.3410 1
O O3 16 0.0750 0.4250 0.1678 1
O O4 8 0.2236 0.2764 0.5000 1
O O5 8 0.2500 0.2500 0.2500 1
]
|
Ricci_MP
|
SiO2
|
14.826
|
mp-5860
|
1
|
1127210313414548.8
|
data_[K4Hg2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Hg 2.0000 1.5000 1.2450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.9951]
_cell_length_b [3.9951]
_cell_length_c [14.1626]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [K2HgO2]
_chemical_formula_sum '[K4 Hg2 O4]'
_cell_volume [226.0414]
_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 0.0000 0.3306 1
Hg Hg1 2 0.0000 0.0000 0.0000 1
O O2 4 0.0000 0.0000 0.1416 1
]
|
Ricci_MP
|
K2HgO2
|
15.052
|
mp-775214
|
1
|
441604507694911.75
|
data_[Li4V4Cu4O16]
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
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_322]
_cell_length_a [6.0952]
_cell_length_b [6.0952]
_cell_length_c [7.7968]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [95]
_chemical_formula_structural [LiVCuO4]
_chemical_formula_sum '[Li4 V4 Cu4 O16]'
_cell_volume [289.6661]
_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 0.2632 0.5000 0.7500 1
V V1 4 0.0000 0.2835 0.5000 1
Cu Cu2 4 0.2406 0.2406 0.1250 1
O O3 8 0.0273 0.2301 0.7393 1
O O4 8 0.2251 0.4664 0.4823 1
]
|
Ricci_MP
|
LiVCuO4
|
14.645
|
mp-684652
|
0
|
18325259496529.543
|
data_[Be6F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [8.5388]
_cell_length_b [4.8748]
_cell_length_c [9.0322]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.5399]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [BeF2]
_chemical_formula_sum '[Be6 F12]'
_cell_volume [375.5971]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Be Be0 4 0.2351 0.1781 0.6666 1
Be Be1 2 0.0000 0.5488 0.5000 1
F F2 4 0.1044 0.3624 0.6048 1
F F3 4 0.1107 0.7350 0.4092 1
F F4 4 0.2131 0.9501 0.7600 1
]
|
Ricci_MP
|
BeF2
|
13.2631
|
mp-6533
|
0
|
362061892429484.5
|
data_[Na1Lu1Pd6O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Lu 1.2700 1.7500 1.0010
Pd 2.2000 1.4000 0.8462
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3]
_cell_length_a [5.8168]
_cell_length_b [5.8168]
_cell_length_c [5.8168]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [200]
_chemical_formula_structural [NaLu(Pd3O4)2]
_chemical_formula_sum '[Na1 Lu1 Pd6 O8]'
_cell_volume [196.8160]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.5000 0.5000 0.5000 1
Lu Lu1 1 0.0000 0.0000 0.0000 1
Pd Pd2 6 0.0000 0.2486 0.5000 1
O O3 8 0.2363 0.2363 0.2363 1
]
|
Ricci_MP
|
NaLu(Pd3O4)2
|
14.5588
|
mp-27768
|
0
|
343469727046973.1
|
data_[Co4B12W12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
B 2.0400 0.8500 0.4100
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.1873]
_cell_length_b [8.4799]
_cell_length_c [10.8045]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Co(BW)3]
_chemical_formula_sum '[Co4 B12 W12]'
_cell_volume [292.0270]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.0000 0.5000 0.0000 1
B B1 8 0.0000 0.0861 0.6027 1
B B2 4 0.0000 0.2092 0.7500 1
W W3 8 0.0000 0.2114 0.1069 1
W W4 4 0.0000 0.4977 0.2500 1
]
|
Ricci_MP
|
Co(BW)3
|
14.5359
|
mp-643387
|
1
|
882008538270962.4
|
data_[Al2H4Pb2O4F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0816]
_cell_length_b [6.3966]
_cell_length_c [6.9234]
_cell_angle_alpha [74.5219]
_cell_angle_beta [89.6113]
_cell_angle_gamma [72.3819]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [AlH2PbO2F3]
_chemical_formula_sum '[Al2 H4 Pb2 O4 F6]'
_cell_volume [206.0403]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 2 0.1618 0.8147 0.6740 1
H H1 2 0.2661 0.1857 0.5231 1
H H2 2 0.2684 0.1442 0.1379 1
Pb Pb3 2 0.2044 0.6890 0.1934 1
O O4 2 0.0957 0.1031 0.1370 1
O O5 2 0.0991 0.1362 0.5473 1
F F6 2 0.1880 0.5144 0.7715 1
F F7 2 0.4288 0.7940 0.8631 1
F F8 2 0.4447 0.7398 0.5113 1
]
|
Ricci_MP
|
AlH2PbO2F3
|
14.9455
|
mp-13619
|
0
|
234216394927389.75
|
data_[Sc6Si42Rh18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Si 1.9000 1.1000 0.5400
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [7.5682]
_cell_length_b [7.5682]
_cell_length_c [19.8195]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [ScSi7Rh3]
_chemical_formula_sum '[Sc6 Si42 Rh18]'
_cell_volume [983.1334]
_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
[
Sc Sc0 6 0.0000 0.0000 0.0000 1
Si Si1 36 0.0119 0.8089 0.6366 1
Si Si2 6 0.0000 0.0000 0.2500 1
Rh Rh3 18 0.0000 0.3220 0.2500 1
]
|
Ricci_MP
|
ScSi7Rh3
|
14.3696
|
mp-1934
|
0
|
23769320542141.45
|
data_[Li8Zn8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [6.1746]
_cell_length_b [6.1746]
_cell_length_c [6.1746]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [LiZn]
_chemical_formula_sum '[Li8 Zn8]'
_cell_volume [235.4083]
_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 8 0.0000 0.0000 0.5000 1
Zn Zn1 8 0.0000 0.0000 0.0000 1
]
|
Ricci_MP
|
LiZn
|
13.376
|
mp-776811
|
0
|
63682521661351.23
|
data_[Li12Mn4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7131]
_cell_length_b [5.5739]
_cell_length_c [9.8069]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.9313]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li3MnF6]
_chemical_formula_sum '[Li12 Mn4 F24]'
_cell_volume [469.1465]
_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 0.1240 0.5105 0.3197 1
Li Li1 4 0.2419 0.1370 0.1442 1
Li Li2 4 0.4252 0.5834 0.1370 1
Mn Mn3 2 0.0000 0.0000 0.5000 1
Mn Mn4 2 0.5000 0.0000 0.0000 1
F F5 4 0.0096 0.1883 0.0789 1
F F6 4 0.0772 0.1389 0.3496 1
F F7 4 0.2219 0.0132 0.6584 1
F F8 4 0.2947 0.6215 0.4562 1
F F9 4 0.4167 0.1901 0.4803 1
F F10 4 0.4371 0.5241 0.7020 1
]
|
Ricci_MP
|
Li3MnF6
|
13.804
|
mp-770337
|
1
|
644382281957725.1
|
data_[Fe15Ni3P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.6823]
_cell_length_b [8.6823]
_cell_length_c [20.3201]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Fe5Ni(PO4)6]
_chemical_formula_sum '[Fe15 Ni3 P18 O72]'
_cell_volume [1326.5509]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 3 0.0000 0.0000 0.1455 1
Fe Fe1 3 0.0000 0.0000 0.3533 1
Fe Fe2 3 0.0000 0.0000 0.4997 1
Fe Fe3 3 0.0000 0.0000 0.6470 1
Fe Fe4 3 0.0000 0.0000 0.9982 1
Ni Ni5 3 0.0000 0.0000 0.8564 1
P P6 9 0.0356 0.6671 0.9164 1
P P7 9 0.0362 0.3694 0.4173 1
O O8 9 0.0072 0.1754 0.4272 1
O O9 9 0.0074 0.2063 0.8129 1
O O10 9 0.0101 0.8309 0.9287 1
O O11 9 0.0138 0.8089 0.3114 1
O O12 9 0.1407 0.4623 0.3550 1
O O13 9 0.1413 0.6795 0.8546 1
O O14 9 0.1651 0.4890 0.7381 1
O O15 9 0.1663 0.6777 0.2383 1
]
|
Ricci_MP
|
Fe5Ni(PO4)6
|
14.8091
|
mp-625320
|
0
|
867639945003616.0
|
data_[Al2H6O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0629]
_cell_length_b [5.1467]
_cell_length_c [5.5966]
_cell_angle_alpha [64.6215]
_cell_angle_beta [64.6059]
_cell_angle_gamma [61.4388]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Al(HO)3]
_chemical_formula_sum '[Al2 H6 O6]'
_cell_volume [111.0213]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 2 0.3252 0.3331 0.0067 1
H H1 2 0.1070 0.8639 0.7714 1
H H2 2 0.1527 0.6253 0.3668 1
H H3 2 0.4975 0.8462 0.4053 1
O O4 2 0.0802 0.6862 0.7768 1
O O5 2 0.3123 0.5543 0.2093 1
O O6 2 0.4341 0.0638 0.7925 1
]
|
Ricci_MP
|
Al(HO)3
|
14.9383
|
mp-768971
|
0
|
159122758816825.03
|
data_[Li8Bi24O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I2_13]
_cell_length_a [10.7982]
_cell_length_b [10.7982]
_cell_length_c [10.7982]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [199]
_chemical_formula_structural [Li(BiO2)3]
_chemical_formula_sum '[Li8 Bi24 O48]'
_cell_volume [1259.0690]
_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 8 0.2345 0.2655 0.7345 1
Bi Bi1 12 0.0000 0.2500 0.4631 1
Bi Bi2 12 0.0000 0.2500 0.9634 1
O O3 24 0.0881 0.3547 0.1143 1
O O4 24 0.1188 0.3760 0.8433 1
]
|
Ricci_MP
|
Li(BiO2)3
|
14.2017
|
mp-770332
|
0
|
26026954376473.93
|
data_[Na2Bi2C2S2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Bi 2.0200 1.6000 1.0350
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.7271]
_cell_length_b [7.0706]
_cell_length_c [9.4247]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5271]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [NaBiCSO7]
_chemical_formula_sum '[Na2 Bi2 C2 S2 O14]'
_cell_volume [381.6303]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.2467 0.9919 0.2062 1
Bi Bi1 2 0.2199 0.7638 0.6491 1
C C2 2 0.2784 0.7344 0.9292 1
S S3 2 0.2780 0.2595 0.5854 1
O O4 2 0.0670 0.7365 0.8639 1
O O5 2 0.1578 0.4281 0.6483 1
O O6 2 0.1968 0.2311 0.4348 1
O O7 2 0.2100 0.0953 0.6751 1
O O8 2 0.3058 0.7511 0.0577 1
O O9 2 0.4560 0.7179 0.8369 1
O O10 2 0.4655 0.7882 0.4150 1
]
|
Ricci_MP
|
NaBiCSO7
|
13.4154
|
mp-10378
|
1
|
229982424642735.9
|
data_[Cs12Sb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.3508]
_cell_length_b [9.3508]
_cell_length_c [9.3508]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs3Sb]
_chemical_formula_sum '[Cs12 Sb4]'
_cell_volume [817.6002]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Cs Cs1 4 0.0000 0.0000 0.5000 1
Sb Sb2 4 0.0000 0.0000 0.0000 1
]
|
Ricci_MP
|
Cs3Sb
|
14.3617
|
mp-565648
|
0
|
504971262918767.2
|
data_[K1Mn1Se2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mn 1.5500 1.4000 0.6483
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 [4.9410]
_cell_length_b [5.1167]
_cell_length_c [8.1497]
_cell_angle_alpha [83.2528]
_cell_angle_beta [85.6525]
_cell_angle_gamma [67.6808]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KMn(SeO4)2]
_chemical_formula_sum '[K1 Mn1 Se2 O8]'
_cell_volume [189.1730]
_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
[
K K0 1 0.0000 0.0000 0.5000 1
Mn Mn1 1 0.0000 0.0000 0.0000 1
Se Se2 2 0.3820 0.3702 0.7967 1
O O3 2 0.2371 0.2337 0.9640 1
O O4 2 0.2452 0.7777 0.1865 1
O O5 2 0.2760 0.7172 0.8115 1
O O6 2 0.3140 0.3062 0.6148 1
]
|
Ricci_MP
|
KMn(SeO4)2
|
14.7033
|
mp-559864
|
1
|
1490154556066131.0
|
data_[In4Sb8S16Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [20.6593]
_cell_length_b [3.9128]
_cell_length_c [12.1390]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.3527]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [InSb2S4Br]
_chemical_formula_sum '[In4 Sb8 S16 Br4]'
_cell_volume [846.7637]
_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
[
In In0 4 0.1638 0.5000 0.4336 1
Sb Sb1 4 0.0482 0.0000 0.7845 1
Sb Sb2 4 0.2066 0.5000 0.0941 1
S S3 4 0.0344 0.5000 0.2143 1
S S4 4 0.1039 0.0000 0.0227 1
S S5 4 0.1807 0.5000 0.8699 1
S S6 4 0.2117 0.0000 0.3505 1
Br Br7 4 0.1024 0.0000 0.5272 1
]
|
Ricci_MP
|
InSb2S4Br
|
15.1732
|
mp-752693
|
0
|
897934597247549.5
|
data_[Ba12Cl8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.6330]
_cell_length_b [6.3479]
_cell_length_c [10.7934]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba3(ClO)2]
_chemical_formula_sum '[Ba12 Cl8 O8]'
_cell_volume [865.5584]
_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 0.0468 0.2500 0.7020 1
Ba Ba1 4 0.0824 0.2500 0.0587 1
Ba Ba2 4 0.2132 0.7500 0.8588 1
Cl Cl3 4 0.1347 0.7500 0.5577 1
Cl Cl4 4 0.1954 0.7500 0.1775 1
O O5 8 0.0727 0.5001 0.8722 1
]
|
Ricci_MP
|
Ba3(ClO)2
|
14.9532
|
mp-779169
|
0
|
143234183004073.12
|
data_[Li12Mn4F24]
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 [Cc]
_cell_length_a [5.0996]
_cell_length_b [8.9510]
_cell_length_c [9.6467]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.6167]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li3MnF6]
_chemical_formula_sum '[Li12 Mn4 F24]'
_cell_volume [439.8796]
_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 0.0047 0.3297 0.4486 1
Li Li1 4 0.0130 0.9935 0.2491 1
Li Li2 4 0.4879 0.1564 0.5511 1
Mn Mn3 4 0.0006 0.3339 0.7503 1
F F4 4 0.1485 0.1706 0.6237 1
F F5 4 0.1576 0.4794 0.6332 1
F F6 4 0.1932 0.1674 0.1337 1
F F7 4 0.3042 0.3402 0.8685 1
F F8 4 0.3370 0.0053 0.3747 1
F F9 4 0.3546 0.3154 0.3667 1
]
|
Ricci_MP
|
Li3MnF6
|
14.156
|
mp-15558
|
0
|
90012367463120.67
|
data_[Li36Ga12F72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ga 1.8100 1.3000 0.7600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.6112]
_cell_length_b [8.7167]
_cell_length_c [10.1859]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.8999]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li3GaF6]
_chemical_formula_sum '[Li36 Ga12 F72]'
_cell_volume [1292.5574]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0227 0.3484 0.5383 1
Li Li1 8 0.1399 0.1473 0.7702 1
Li Li2 8 0.1682 0.2910 0.0524 1
Li Li3 8 0.2029 0.1415 0.4312 1
Li Li4 4 0.0000 0.1882 0.2500 1
Ga Ga5 8 0.1622 0.4969 0.2963 1
Ga Ga6 4 0.0000 0.0000 0.0000 1
F F7 8 0.0709 0.0053 0.1647 1
F F8 8 0.0733 0.1634 0.4344 1
F F9 8 0.0760 0.1629 0.9381 1
F F10 8 0.0785 0.4927 0.9320 1
F F11 8 0.0947 0.3402 0.1981 1
F F12 8 0.1019 0.3425 0.6945 1
F F13 8 0.2299 0.3409 0.8898 1
F F14 8 0.2376 0.3467 0.3939 1
F F15 8 0.2478 0.0215 0.8352 1
]
|
Ricci_MP
|
Li3GaF6
|
13.9543
|
mp-765772
|
1
|
15874948958390.85
|
data_[V3O1F11]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.4295]
_cell_length_b [5.9901]
_cell_length_c [7.3259]
_cell_angle_alpha [94.5492]
_cell_angle_beta [99.2488]
_cell_angle_gamma [97.5218]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [V3OF11]
_chemical_formula_sum '[V3 O1 F11]'
_cell_volume [231.9099]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 1 0.3737 0.8297 0.6292 1
V V1 1 0.6036 0.1596 0.3665 1
V V2 1 0.9419 0.0118 0.9710 1
O O3 1 0.6675 0.0167 0.8404 1
F F4 1 0.1142 0.8949 0.7772 1
F F5 1 0.1259 0.2761 0.9637 1
F F6 1 0.1349 0.7102 0.4417 1
F F7 1 0.3638 0.1343 0.5411 1
F F8 1 0.3832 0.9928 0.1756 1
F F9 1 0.4536 0.5990 0.7464 1
F F10 1 0.5332 0.4212 0.2861 1
F F11 1 0.6275 0.8446 0.4770 1
F F12 1 0.8598 0.2666 0.5461 1
F F13 1 0.8722 0.1218 0.2039 1
F F14 1 0.9285 0.7366 0.0411 1
]
|
Ricci_MP
|
V3OF11
|
13.2007
|
mp-769359
|
1
|
4203828706742.1
|
data_[Y16Bi16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.9375]
_cell_length_b [10.9375]
_cell_length_c [10.9375]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Y2Bi2O7]
_chemical_formula_sum '[Y16 Bi16 O56]'
_cell_volume [1308.4541]
_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
[
Y Y0 16 0.1250 0.1250 0.1250 1
Bi Bi1 16 0.1250 0.1250 0.6250 1
O O2 48 0.0000 0.0000 0.2721 1
O O3 8 0.0000 0.0000 0.0000 1
]
|
Ricci_MP
|
Y2Bi2O7
|
12.6236
|
mp-16445
|
0
|
1152513807949565.5
|
data_[Cs4Sm8Cu4Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sm 1.1700 1.8500 1.2290
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.2334]
_cell_length_b [14.8730]
_cell_length_c [14.6799]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CsSm2CuSe4]
_chemical_formula_sum '[Cs4 Sm8 Cu4 Se16]'
_cell_volume [924.2856]
_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 0.1068 0.2500 1
Sm Sm1 8 0.0000 0.3659 0.0620 1
Cu Cu2 4 0.0000 0.1658 0.7500 1
Se Se3 8 0.0000 0.2586 0.6089 1
Se Se4 4 0.0000 0.0000 0.0000 1
Se Se5 4 0.0000 0.4219 0.2500 1
]
|
Ricci_MP
|
CsSm2CuSe4
|
15.0616
|
mp-558358
|
0
|
222127459193680.6
|
data_[Ca4B24O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
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 [9.9392]
_cell_length_b [8.8196]
_cell_length_c [9.1781]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.8818]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca(B3O5)2]
_chemical_formula_sum '[Ca4 B24 O40]'
_cell_volume [717.6155]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.2220 0.6139 0.4632 1
B B1 4 0.0790 0.2329 0.3762 1
B B2 4 0.0827 0.5261 0.7638 1
B B3 4 0.2173 0.0295 0.5608 1
B B4 4 0.3261 0.0560 0.2552 1
B B5 4 0.4430 0.6197 0.2787 1
B B6 4 0.4973 0.7283 0.0575 1
O O7 4 0.0208 0.1308 0.2485 1
O O8 4 0.0475 0.1153 0.8503 1
O O9 4 0.1552 0.5771 0.9354 1
O O10 4 0.1689 0.1808 0.5323 1
O O11 4 0.1969 0.5298 0.6989 1
O O12 4 0.3197 0.5065 0.2168 1
O O13 4 0.3754 0.1396 0.3983 1
O O14 4 0.4057 0.0493 0.1659 1
O O15 4 0.4211 0.7305 0.1508 1
O O16 4 0.4300 0.6887 0.4178 1
]
|
Ricci_MP
|
Ca(B3O5)2
|
14.3466
|
mp-763440
|
0
|
216261933812934.16
|
data_[Li16Mn2O8F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.5675]
_cell_length_b [5.5742]
_cell_length_c [11.0893]
_cell_angle_alpha [75.9372]
_cell_angle_beta [76.1594]
_cell_angle_gamma [60.0953]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li8Mn(O2F)2]
_chemical_formula_sum '[Li16 Mn2 O8 F4]'
_cell_volume [286.5198]
_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 0.0536 0.7240 0.8303 1
Li Li1 2 0.0896 0.4260 0.6706 1
Li Li2 2 0.2235 0.8882 0.3235 1
Li Li3 2 0.2370 0.1869 0.4871 1
Li Li4 2 0.3109 0.5907 0.1812 1
Li Li5 2 0.4121 0.0670 0.8146 1
Li Li6 2 0.4176 0.2722 0.0083 1
Li Li7 2 0.4284 0.7940 0.6862 1
Mn Mn8 1 0.0000 0.0000 0.0000 1
Mn Mn9 1 0.5000 0.5000 0.5000 1
O O10 2 0.2363 0.5294 0.3765 1
O O11 2 0.2863 0.9602 0.1191 1
O O12 2 0.3584 0.7317 0.8759 1
O O13 2 0.4599 0.1334 0.6199 1
F F14 2 0.0396 0.3828 0.8554 1
F F15 2 0.1125 0.7787 0.6426 1
]
|
Ricci_MP
|
Li8Mn(O2F)2
|
14.335
|
mp-29809
|
0
|
419406198228449.7
|
data_[Ca16Ge8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ge 2.0100 1.2500 0.7700
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4_2/mbc]
_cell_length_a [11.2480]
_cell_length_b [11.2480]
_cell_length_c [5.0559]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [135]
_chemical_formula_structural [Ca2GeN2]
_chemical_formula_sum '[Ca16 Ge8 N16]'
_cell_volume [639.6566]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.0212 0.6499 0.5000 1
Ca Ca1 8 0.0747 0.8672 0.0000 1
Ge Ge2 8 0.1559 0.2545 0.0000 1
N N3 8 0.0087 0.3366 0.0000 1
N N4 8 0.0894 0.8641 0.5000 1
]
|
Ricci_MP
|
Ca2GeN2
|
14.6226
|
mp-23009
|
0
|
831053175359864.6
|
data_[Ca6Br3N3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.7244]
_cell_length_b [3.7244]
_cell_length_c [20.7947]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ca2BrN]
_chemical_formula_sum '[Ca6 Br3 N3]'
_cell_volume [249.7958]
_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
[
Ca Ca0 6 0.0000 0.0000 0.2254 1
Br Br1 3 0.0000 0.0000 0.0000 1
N N2 3 -0.0000 -0.0000 0.5000 1
]
|
Ricci_MP
|
Ca2BrN
|
14.9196
|
mp-1113
|
0
|
565959992396078.4
|
data_[B4W8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [5.5921]
_cell_length_b [5.5921]
_cell_length_c [4.7967]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [BW2]
_chemical_formula_sum '[B4 W8]'
_cell_volume [150.0023]
_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
[
B B0 4 0.0000 0.0000 0.2500 1
W W1 8 0.1702 0.3298 0.5000 1
]
|
Ricci_MP
|
BW2
|
14.7528
|
mp-504474
|
1
|
1550850186842893.2
|
data_[Tb2H2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [3.6857]
_cell_length_b [4.5092]
_cell_length_c [5.5535]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [TbHO2]
_chemical_formula_sum '[Tb2 H2 O4]'
_cell_volume [92.2982]
_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 0.0000 0.8095 1
H H1 2 0.0000 0.5000 0.6074 1
O O2 2 0.0000 0.5000 0.4295 1
O O3 2 0.0000 0.5000 0.9232 1
]
|
Ricci_MP
|
TbHO2
|
15.1906
|
mp-8703
|
1
|
580628570006858.1
|
data_[Na6Sb2Se8]
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
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [7.5690]
_cell_length_b [7.5690]
_cell_length_c [7.5690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [Na3SbSe4]
_chemical_formula_sum '[Na6 Sb2 Se8]'
_cell_volume [433.6183]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 6 0.0000 0.0000 0.5000 1
Sb Sb1 2 0.0000 0.0000 0.0000 1
Se Se2 8 0.1923 0.1923 0.8077 1
]
|
Ricci_MP
|
Na3SbSe4
|
14.7639
|
mp-764000
|
1
|
35338990051492.77
|
data_[Li12Co4O4F12]
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
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [9.8367]
_cell_length_b [2.9861]
_cell_length_c [10.2047]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.1157]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li3CoOF3]
_chemical_formula_sum '[Li12 Co4 O4 F12]'
_cell_volume [294.1207]
_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 0.0005 0.9994 0.2537 1
Li Li1 4 0.2489 0.9996 0.1191 1
Li Li2 2 0.0000 0.4924 0.5000 1
Li Li3 2 0.0000 0.4998 0.0000 1
Co Co4 4 0.2446 0.5047 0.3871 1
O O5 4 0.1230 0.9843 0.4347 1
F F6 4 0.1243 0.9993 0.9379 1
F F7 4 0.1253 0.4951 0.1816 1
F F8 4 0.1305 0.5084 0.7004 1
]
|
Ricci_MP
|
Li3CoOF3
|
13.5483
|
mp-638
|
0
|
387943298816217.0
|
data_[Sr1Zn5]
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
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.5982]
_cell_length_b [5.5982]
_cell_length_c [4.2370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [SrZn5]
_chemical_formula_sum '[Sr1 Zn5]'
_cell_volume [114.9950]
_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
Zn Zn1 3 0.0000 0.5000 0.5000 1
Zn Zn2 2 0.3333 0.6667 0.0000 1
]
|
Ricci_MP
|
SrZn5
|
14.5888
|
mp-9789
|
0
|
1006320244803561.6
|
data_[Ca4P4S12]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6246]
_cell_length_b [7.3560]
_cell_length_c [11.1817]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.0519]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaPS3]
_chemical_formula_sum '[Ca4 P4 S12]'
_cell_volume [451.4637]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.2858 0.1195 0.7477 1
P P1 4 0.3648 0.6087 0.9339 1
S S2 4 0.1166 0.0065 0.2406 1
S S3 4 0.2265 0.6938 0.0472 1
S S4 4 0.4208 0.1939 0.0680 1
]
|
Ricci_MP
|
CaPS3
|
15.0027
|
mp-5284
|
0
|
580256314106775.5
|
data_[U2Cr4Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Cr 1.6600 1.4000 0.9400
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.9254]
_cell_length_b [3.9254]
_cell_length_c [10.1936]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [U(CrSi)2]
_chemical_formula_sum '[U2 Cr4 Si4]'
_cell_volume [157.0736]
_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
[
U U0 2 0.0000 0.0000 0.0000 1
Cr Cr1 4 0.0000 0.5000 0.2500 1
Si Si2 4 0.0000 0.0000 0.3838 1
]
|
Ricci_MP
|
U(CrSi)2
|
14.7636
|
mp-866813
|
1
|
524912581657933.5
|
data_[Ca16Sn8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [16.8075]
_cell_length_b [7.1708]
_cell_length_c [11.7826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Ca2SnS4]
_chemical_formula_sum '[Ca16 Sn8 S32]'
_cell_volume [1420.0771]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0506 0.2901 0.7452 1
Ca Ca1 4 0.1199 0.3073 0.3826 1
Ca Ca2 4 0.1233 0.7719 0.9948 1
Ca Ca3 4 0.1880 0.8185 0.6314 1
Sn Sn4 4 0.0285 0.2192 0.1028 1
Sn Sn5 4 0.2362 0.8116 0.2746 1
S S6 4 0.0177 0.4531 0.9621 1
S S7 4 0.0332 0.0694 0.5434 1
S S8 4 0.0475 0.6948 0.7668 1
S S9 4 0.1187 0.6382 0.2250 1
S S10 4 0.1591 0.1413 0.1657 1
S S11 4 0.1772 0.0451 0.8256 1
S S12 4 0.1821 0.4124 0.6110 1
S S13 4 0.2400 0.0258 0.4349 1
]
|
Ricci_MP
|
Ca2SnS4
|
14.7201
|
mp-9535
|
1
|
446759061659936.2
|
data_[Al12Cd8Te2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Cd 1.6900 1.5500 1.0900
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [9.0783]
_cell_length_b [9.0783]
_cell_length_c [9.0783]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [Al6Cd4TeO12]
_chemical_formula_sum '[Al12 Cd8 Te2 O24]'
_cell_volume [748.1904]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 12 0.0000 0.2500 0.5000 1
Cd Cd1 8 0.1793 0.8207 0.8207 1
Te Te2 2 0.0000 0.0000 0.0000 1
O O3 24 0.0788 0.3567 0.6433 1
]
|
Ricci_MP
|
Al6Cd4TeO12
|
14.6501
|
mp-31541
|
1
|
187518342592041.5
|
data_[Li18Co18P18O72]
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 [R3]
_cell_length_a [13.8858]
_cell_length_b [13.8858]
_cell_length_c [9.2541]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [LiCoPO4]
_chemical_formula_sum '[Li18 Co18 P18 O72]'
_cell_volume [1545.2718]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 9 0.0212 0.2125 0.0867 1
Li Li1 9 0.1412 0.6794 0.2499 1
Co Co2 9 0.0125 0.2087 0.7525 1
Co Co3 9 0.1378 0.6861 0.9168 1
P P4 9 0.0134 0.2094 0.4178 1
P P5 9 0.1361 0.6786 0.5827 1
O O6 9 0.0021 0.3154 0.4149 1
O O7 9 0.0214 0.6734 0.5828 1
O O8 9 0.0727 0.2055 0.5584 1
O O9 9 0.0788 0.2071 0.2823 1
O O10 9 0.1094 0.2188 0.9170 1
O O11 9 0.2018 0.7375 0.4440 1
O O12 9 0.2035 0.7417 0.7199 1
O O13 9 0.2129 0.1061 0.4168 1
]
|
Ricci_MP
|
LiCoPO4
|
14.273
|
mp-767622
|
0
|
381399978222071.5
|
data_[Li8V4O4F12]
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 [Pnc2]
_cell_length_a [5.1786]
_cell_length_b [5.0188]
_cell_length_c [11.5961]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [30]
_chemical_formula_structural [Li2VOF3]
_chemical_formula_sum '[Li8 V4 O4 F12]'
_cell_volume [301.3865]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.3725 1
Li Li1 2 0.0000 0.0000 0.7920 1
Li Li2 2 0.5000 0.0000 0.2216 1
Li Li3 2 0.5000 0.0000 0.6479 1
V V4 2 0.0000 0.0000 0.0572 1
V V5 2 0.5000 0.0000 0.9285 1
O O6 4 0.1787 0.7003 0.4395 1
F F7 4 0.1799 0.7167 0.6877 1
F F8 4 0.3282 0.2223 0.8026 1
F F9 4 0.3368 0.2246 0.0603 1
]
|
Ricci_MP
|
Li2VOF3
|
14.5814
|
mp-637226
|
0
|
57524411987847.695
|
data_[Fe16P8O36]
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 [P2_1/c]
_cell_length_a [6.6662]
_cell_length_b [11.4251]
_cell_length_c [9.5257]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3379]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Fe4P2O9]
_chemical_formula_sum '[Fe16 P8 O36]'
_cell_volume [702.8995]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.0452 0.0946 0.3826 1
Fe Fe1 4 0.1805 0.1036 0.0348 1
Fe Fe2 4 0.2287 0.6189 0.7516 1
Fe Fe3 4 0.4698 0.6341 0.1822 1
P P4 4 0.2403 0.1301 0.6848 1
P P5 4 0.2967 0.6711 0.4256 1
O O6 4 0.1086 0.1193 0.7978 1
O O7 4 0.1377 0.2141 0.5571 1
O O8 4 0.1640 0.5952 0.5069 1
O O9 4 0.1780 0.6927 0.2616 1
O O10 4 0.2305 0.0079 0.6041 1
O O11 4 0.2480 0.0590 0.2674 1
O O12 4 0.3278 0.7023 0.9843 1
O O13 4 0.4615 0.1692 0.7574 1
O O14 4 0.4954 0.6073 0.4182 1
]
|
Ricci_MP
|
Fe4P2O9
|
13.7599
|
mp-28243
|
1
|
575730416611911.4
|
data_[Rb4Li4Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Li 0.9800 1.4500 0.9000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.1805]
_cell_length_b [14.5920]
_cell_length_c [7.3186]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [RbLiCl2]
_chemical_formula_sum '[Rb4 Li4 Cl8]'
_cell_volume [446.4419]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.3707 0.7500 1
Li Li1 4 0.0000 0.1039 0.7500 1
Cl Cl2 4 0.0000 0.0000 0.0000 1
Cl Cl3 4 0.0000 0.3100 0.2500 1
]
|
Ricci_MP
|
RbLiCl2
|
14.7602
|
mp-1207
|
0
|
276291090509246.6
|
data_[Nd8Fe16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.4443]
_cell_length_b [7.4443]
_cell_length_c [7.4443]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [NdFe2]
_chemical_formula_sum '[Nd8 Fe16]'
_cell_volume [412.5522]
_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 0.5000 1
Fe Fe1 16 0.1250 0.1250 0.1250 1
]
|
Ricci_MP
|
NdFe2
|
14.4414
|
mp-580941
|
1
|
287921611513662.9
|
data_[Ag4I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [4.8486]
_cell_length_b [4.8486]
_cell_length_c [14.4872]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [AgI]
_chemical_formula_sum '[Ag4 I4]'
_cell_volume [294.9544]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 2 0.0000 0.0000 0.2685 1
Ag Ag1 2 0.3333 0.6667 0.9703 1
I I2 2 0.0000 0.0000 0.0063 1
I I3 2 0.3333 0.6667 0.7550 1
]
|
Ricci_MP
|
AgI
|
14.4593
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.