Database
stringclasses 1
value | Reduced Formula
stringlengths 1
25
| CIF
stringlengths 762
8.74k
| Bandgap (eV)
stringlengths 3
6
| Energy Above Hull (eV)
stringlengths 3
5
| norm_Bandgap (eV)
stringlengths 3
6
| norm_Energy Above Hull (eV)
stringlengths 3
6
|
|---|---|---|---|---|---|---|
MP | NaAlAsO4F | data_[Na4Al4As4O16F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.6933]
_cell_length_b [8.6198]
_cell_length_c [7.1409]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.7864]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaAlAsO4F]
_chemical_formula_sum '[Na4 Al4 As4 O16 F4]'
_cell_volume [370.9649]
_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 0.3286 0.7500 1
Al Al1 4 0.0000 0.0000 0.0000 1
As As2 4 0.0000 0.3135 0.2500 1
O O3 8 0.1015 0.2022 0.1099 1
O O4 8 0.2003 0.4371 0.4142 1
F F5 4 0.0000 0.0652 0.7500 1
] | 3.477 | 0.0 | 0.5836 | 0.0 |
MP | CuHg3As2Cl3 | data_[Cu12Hg36As24Cl36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Hg 2.0000 1.5000 1.2450
As 2.1800 1.1500 0.6600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [25.3196]
_cell_length_b [9.2511]
_cell_length_c [15.1710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.1938]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CuHg3As2Cl3]
_chemical_formula_sum '[Cu12 Hg36 As24 Cl36]'
_cell_volume [2939.3237]
_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
[
Cu Cu0 8 0.1699 0.2199 0.2730 1
Cu Cu1 4 0.0000 0.3303 0.7500 1
Hg Hg2 8 0.1647 0.4973 0.4968 1
Hg Hg3 8 0.1684 0.2904 0.7494 1
Hg Hg4 8 0.1697 0.0037 0.5025 1
Hg Hg5 4 0.0000 0.0000 0.0000 1
Hg Hg6 4 0.0000 0.2032 0.2500 1
Hg Hg7 4 0.0000 0.5000 0.0000 1
As As8 8 0.0665 0.1334 0.4475 1
As As9 8 0.1004 0.3565 0.5524 1
As As10 8 0.2305 0.3590 0.9459 1
Cl Cl11 8 0.0541 0.2692 0.9151 1
Cl Cl12 8 0.0773 0.4210 0.2496 1
Cl Cl13 8 0.1212 0.0162 0.2542 1
Cl Cl14 8 0.2277 0.3651 0.2452 1
Cl Cl15 4 0.2500 0.2500 0.5000 1
] | 0.19 | 0.016 | 0.1042 | 0.0221 |
MP | Ca11Si4SO18 | data_[Ca22Si8S2O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [10.5405]
_cell_length_b [10.5405]
_cell_length_c [8.9077]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [Ca11Si4SO18]
_chemical_formula_sum '[Ca22 Si8 S2 O36]'
_cell_volume [989.6597]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.0000 0.2423 0.1920 1
Ca Ca1 8 0.0000 0.2545 0.7944 1
Ca Ca2 4 0.0000 0.5000 0.0035 1
Ca Ca3 2 0.0000 0.0000 0.5000 1
Si Si4 8 0.2109 0.2109 0.5000 1
S S5 2 0.0000 0.0000 0.0000 1
O O6 16 0.1356 0.3183 0.9958 1
O O7 16 0.1440 0.1454 0.3507 1
O O8 2 0.0000 0.5000 0.2500 1
O O9 2 0.0000 0.5000 0.7500 1
] | 3.525 | 0.025 | 0.5869 | 0.0315 |
MP | Na3SO4F | data_[Na36S12O48F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.6420]
_cell_length_b [7.0385]
_cell_length_c [18.3251]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3873]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na3SO4F]
_chemical_formula_sum '[Na36 S12 O48 F12]'
_cell_volume [1432.9839]
_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
[
Na Na0 4 0.0324 0.5265 0.2795 1
Na Na1 4 0.1909 0.5182 0.4655 1
Na Na2 4 0.2653 0.0006 0.7547 1
Na Na3 4 0.2920 0.0230 0.0297 1
Na Na4 4 0.4488 0.0226 0.2258 1
Na Na5 2 0.0000 0.0000 0.0000 1
Na Na6 2 0.0912 0.2500 0.6067 1
Na Na7 2 0.1265 0.2500 0.8827 1
Na Na8 2 0.1847 0.2500 0.1473 1
Na Na9 2 0.3029 0.7500 0.3504 1
Na Na10 2 0.3957 0.7500 0.6158 1
Na Na11 2 0.4371 0.7500 0.8928 1
Na Na12 2 0.5000 0.0000 0.5000 1
S S13 2 0.0807 0.7500 0.5967 1
S S14 2 0.1194 0.7500 0.8698 1
S S15 2 0.1933 0.7500 0.1616 1
S S16 2 0.2990 0.2500 0.3464 1
S S17 2 0.3867 0.2500 0.6253 1
S S18 2 0.4559 0.2500 0.9146 1
O O19 4 0.0926 0.5765 0.6455 1
O O20 4 0.1284 0.5770 0.9183 1
O O21 4 0.1801 0.5773 0.1127 1
O O22 4 0.2256 0.0765 0.3472 1
O O23 4 0.4459 0.0768 0.8662 1
O O24 4 0.4612 0.0771 0.6247 1
O O25 2 0.0009 0.7500 0.8084 1
O O26 2 0.0391 0.2500 0.4628 1
O O27 2 0.0987 0.7500 0.2013 1
O O28 2 0.1784 0.7500 0.5593 1
O O29 2 0.2191 0.7500 0.8340 1
O O30 2 0.2778 0.2500 0.5569 1
O O31 2 0.3156 0.7500 0.2196 1
O O32 2 0.3374 0.2500 0.2755 1
O O33 2 0.3489 0.2500 0.6964 1
O O34 2 0.3579 0.2500 0.9517 1
O O35 2 0.4059 0.2500 0.4153 1
O O36 2 0.4240 0.7500 0.0250 1
F F37 2 0.0958 0.7500 0.3778 1
F F38 2 0.1241 0.2500 0.0095 1
F F39 2 0.1348 0.2500 0.7610 1
F F40 2 0.3571 0.7500 0.4802 1
F F41 2 0.3732 0.2500 0.1243 1
F F42 2 0.3944 0.7500 0.7437 1
] | 5.346 | 0.0 | 0.6899 | 0.0 |
MP | Ti4Fe(PO4)6 | data_[Ti24Fe6P36O144]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [8.6427]
_cell_length_b [8.6427]
_cell_length_c [42.3627]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [Ti4Fe(PO4)6]
_chemical_formula_sum '[Ti24 Fe6 P36 O144]'
_cell_volume [2740.3698]
_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
[
Ti Ti0 6 0.0000 0.0000 0.0528 1
Ti Ti1 6 0.0000 0.0000 0.1946 1
Ti Ti2 6 0.0000 0.0000 0.3037 1
Ti Ti3 6 0.0000 0.0000 0.4441 1
Fe Fe4 6 0.0000 0.0000 0.1245 1
P P5 18 0.0077 0.2921 0.7523 1
P P6 9 0.0000 0.7110 0.0000 1
P P7 9 0.0000 0.7132 0.5000 1
O O8 18 0.0006 0.1863 0.2770 1
O O9 18 0.0085 0.1909 0.4190 1
O O10 18 0.0126 0.1924 0.7825 1
O O11 18 0.0155 0.8200 0.4704 1
O O12 18 0.0229 0.8344 0.1622 1
O O13 18 0.0255 0.8294 0.0295 1
O O14 18 0.0270 0.8329 0.6700 1
O O15 18 0.0408 0.1900 0.9132 1
] | 2.328 | 0.0 | 0.4892 | 0.0 |
MP | Sb2(CN2)3 | data_[Sb4C6N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.8460]
_cell_length_b [3.8581]
_cell_length_c [5.2475]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.9927]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sb2(CN2)3]
_chemical_formula_sum '[Sb4 C6 N12]'
_cell_volume [298.3232]
_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
[
Sb Sb0 4 0.1328 0.0000 0.0824 1
C C1 4 0.1730 0.5000 0.5783 1
C C2 2 0.0000 0.0000 0.5000 1
N N3 4 0.0011 0.0000 0.7359 1
N N4 4 0.1541 0.5000 0.3419 1
N N5 4 0.1947 0.5000 0.8128 1
] | 1.431 | 0.171 | 0.384 | 0.139 |
MP | ErAlO3 | data_[Er4Al4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.3797]
_cell_length_b [7.4098]
_cell_length_c [5.1764]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ErAlO3]
_chemical_formula_sum '[Er4 Al4 O12]'
_cell_volume [206.3410]
_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 0.0593 0.2500 0.9845 1
Al Al1 4 0.0000 0.0000 0.5000 1
O O2 8 0.2039 0.5492 0.2030 1
O O3 4 0.0273 0.7500 0.5940 1
] | 6.036 | 0.018 | 0.7206 | 0.0243 |
MP | Dy2MgS4 | data_[Dy16Mg8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Mg 1.3100 1.5000 0.8600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [12.6630]
_cell_length_b [7.5654]
_cell_length_c [12.7888]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Dy2MgS4]
_chemical_formula_sum '[Dy16 Mg8 S32]'
_cell_volume [1225.1829]
_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
[
Dy Dy0 4 0.1091 0.8828 0.3146 1
Dy Dy1 4 0.1276 0.3818 0.6735 1
Dy Dy2 4 0.1334 0.6287 0.0077 1
Dy Dy3 4 0.1338 0.1289 0.0086 1
Mg Mg4 4 0.1101 0.3813 0.3090 1
Mg Mg5 4 0.1258 0.8783 0.6788 1
S S6 4 0.0129 0.8778 0.1223 1
S S7 4 0.0215 0.3730 0.1305 1
S S8 4 0.0326 0.3774 0.8696 1
S S9 4 0.0421 0.8730 0.8630 1
S S10 4 0.2124 0.8793 0.4983 1
S S11 4 0.2129 0.3796 0.4804 1
S S12 4 0.2315 0.6321 0.2228 1
S S13 4 0.2321 0.1291 0.2238 1
] | 1.312 | 0.013 | 0.3665 | 0.0188 |
MP | Na3CaPCO7 | data_[Na6Ca2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
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 [5.2794]
_cell_length_b [7.0886]
_cell_length_c [9.1907]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2019]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na3CaPCO7]
_chemical_formula_sum '[Na6 Ca2 P2 C2 O14]'
_cell_volume [343.9451]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.2482 0.5067 0.2586 1
Na Na1 2 0.2401 0.2500 0.9164 1
Ca Ca2 2 0.2278 0.7500 0.6388 1
P P3 2 0.3001 0.2500 0.5932 1
C C4 2 0.2647 0.7500 0.9434 1
O O5 4 0.2106 0.0733 0.6799 1
O O6 2 0.0413 0.7500 0.8816 1
O O7 2 0.1981 0.2500 0.4335 1
O O8 2 0.2856 0.7500 0.0837 1
O O9 2 0.4050 0.7500 0.4135 1
O O10 2 0.4679 0.7500 0.8622 1
] | 4.475 | 0.0 | 0.6455 | 0.0 |
MP | RbGaCl4 | data_[Rb4Ga4Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ga 1.8100 1.3000 0.7600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.4395]
_cell_length_b [7.2793]
_cell_length_c [9.5887]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [RbGaCl4]
_chemical_formula_sum '[Rb4 Ga4 Cl16]'
_cell_volume [798.4644]
_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 0.1823 0.7500 0.6729 1
Ga Ga1 4 0.0673 0.7500 0.1888 1
Cl Cl2 8 0.0788 0.5048 0.3244 1
Cl Cl3 4 0.1005 0.2500 0.9213 1
Cl Cl4 4 0.2177 0.7500 0.0462 1
] | 4.408 | 0.0 | 0.6417 | 0.0 |
MP | Li3Sb17S27 | data_[Li3Sb17S27]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.8403]
_cell_length_b [8.8491]
_cell_length_c [15.4929]
_cell_angle_alpha [103.8628]
_cell_angle_beta [95.3825]
_cell_angle_gamma [96.3173]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3Sb17S27]
_chemical_formula_sum '[Li3 Sb17 S27]'
_cell_volume [1160.4297]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.1678 0.1703 0.5061 1
Li Li1 1 0.5017 0.4986 0.5016 1
Li Li2 1 0.8358 0.8325 0.5016 1
Sb Sb3 1 0.0524 0.3319 0.0672 1
Sb Sb4 1 0.1264 0.5941 0.6175 1
Sb Sb5 1 0.1347 0.9957 0.1875 1
Sb Sb6 1 0.2059 0.7236 0.3873 1
Sb Sb7 1 0.2833 0.9940 0.9211 1
Sb Sb8 1 0.3793 0.6599 0.0677 1
Sb Sb9 1 0.4526 0.9524 0.6109 1
Sb Sb10 1 0.4679 0.3199 0.1830 1
Sb Sb11 1 0.5345 0.6541 0.8072 1
Sb Sb12 1 0.5369 0.0590 0.3864 1
Sb Sb13 1 0.6224 0.3325 0.9210 1
Sb Sb14 1 0.7103 0.0024 0.0693 1
Sb Sb15 1 0.7954 0.6578 0.1864 1
Sb Sb16 1 0.8149 0.2815 0.6180 1
Sb Sb17 1 0.8703 0.3883 0.3857 1
Sb Sb18 1 0.8867 0.0057 0.8078 1
Sb Sb19 1 0.9584 0.6633 0.9291 1
S S20 1 0.0970 0.6497 0.1250 1
S S21 1 0.1044 0.3292 0.6539 1
S S22 1 0.1567 0.0149 0.7742 1
S S23 1 0.1572 0.8790 0.5348 1
S S24 1 0.1683 0.3035 0.2224 1
S S25 1 0.1803 0.4678 0.4628 1
S S26 1 0.2208 0.0150 0.3508 1
S S27 1 0.2359 0.6889 0.8808 1
S S28 1 0.3248 0.3474 0.0102 1
S S29 1 0.4325 0.9925 0.1301 1
S S30 1 0.4387 0.6484 0.6478 1
S S31 1 0.4771 0.1986 0.5353 1
S S32 1 0.5036 0.3628 0.7745 1
S S33 1 0.5083 0.6417 0.2232 1
S S34 1 0.5130 0.7957 0.4662 1
S S35 1 0.5592 0.3437 0.3534 1
S S36 1 0.5608 0.0228 0.8733 1
S S37 1 0.6645 0.6719 0.0040 1
S S38 1 0.7570 0.3169 0.1308 1
S S39 1 0.7823 0.9925 0.6471 1
S S40 1 0.8196 0.5381 0.5345 1
S S41 1 0.8291 0.6916 0.7762 1
S S42 1 0.8377 0.9710 0.2213 1
S S43 1 0.8416 0.1299 0.4626 1
S S44 1 0.8917 0.6789 0.3526 1
S S45 1 0.8989 0.3529 0.8794 1
S S46 1 0.9941 0.0036 0.0014 1
] | 0.739 | 0.013 | 0.2629 | 0.0188 |
MP | Bi3Pb3N5 | data_[Bi6Pb6N10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Pb 2.3300 1.8000 1.1225
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6226]
_cell_length_b [7.6366]
_cell_length_c [10.2780]
_cell_angle_alpha [92.7839]
_cell_angle_beta [91.0479]
_cell_angle_gamma [102.8160]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Bi3Pb3N5]
_chemical_formula_sum '[Bi6 Pb6 N10]'
_cell_volume [506.0265]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 2 0.1529 0.2549 0.8661 1
Bi Bi1 2 0.2533 0.9574 0.5831 1
Bi Bi2 2 0.2595 0.2011 0.2196 1
Pb Pb3 2 0.2149 0.4027 0.5260 1
Pb Pb4 2 0.2988 0.8402 0.9172 1
Pb Pb5 2 0.3259 0.7174 0.2634 1
N N6 2 0.0473 0.9828 0.7533 1
N N7 2 0.1626 0.6881 0.4788 1
N N8 2 0.3292 0.1301 0.0133 1
N N9 2 0.3721 0.3876 0.7268 1
N N10 2 0.4930 0.0386 0.2666 1
] | 0.738 | 0.443 | 0.2627 | 0.2729 |
MP | SrZr4(PO4)6 | data_[Sr3Zr12P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Zr 1.3300 1.5500 0.8600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [8.8572]
_cell_length_b [8.8572]
_cell_length_c [23.6158]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [SrZr4(PO4)6]
_chemical_formula_sum '[Sr3 Zr12 P18 O72]'
_cell_volume [1604.4373]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 3 -0.0000 0.0000 0.5000 1
Zr Zr1 6 0.0000 0.0000 0.1438 1
Zr Zr2 6 0.0000 0.0000 0.3502 1
P P3 18 0.0073 0.7162 0.2478 1
O O4 18 0.0004 0.1812 0.4121 1
O O5 18 0.0045 0.1958 0.6971 1
O O6 18 0.0522 0.8354 0.9042 1
O O7 18 0.0588 0.8420 0.1972 1
] | 4.372 | 0.0 | 0.6397 | 0.0 |
MP | Li3MnSiCO7 | data_[Li6Mn2Si2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Si 1.9000 1.1000 0.5400
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 [5.0640]
_cell_length_b [6.3170]
_cell_length_c [8.5453]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.4373]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li3MnSiCO7]
_chemical_formula_sum '[Li6 Mn2 Si2 C2 O14]'
_cell_volume [272.8678]
_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 0.2569 0.5337 0.7829 1
Li Li1 2 0.2569 0.2500 0.3841 1
Mn Mn2 2 0.3053 0.7500 0.1693 1
Si Si3 2 0.2133 0.2500 0.0750 1
C C4 2 0.2303 0.7500 0.4720 1
O O5 4 0.3279 0.0533 0.1883 1
O O6 2 0.0597 0.7500 0.3489 1
O O7 2 0.1110 0.7500 0.9413 1
O O8 2 0.1388 0.7500 0.6107 1
O O9 2 0.3246 0.2500 0.8991 1
O O10 2 0.4778 0.7500 0.4479 1
] | 1.036 | 0.041 | 0.3213 | 0.0465 |
MP | SiAg2O3 | data_[Si4Ag8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.6126]
_cell_length_b [7.1296]
_cell_length_c [10.2538]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [SiAg2O3]
_chemical_formula_sum '[Si4 Ag8 O12]'
_cell_volume [337.2013]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 4 0.0469 0.6420 0.0629 1
Ag Ag1 4 0.0235 0.0922 0.7763 1
Ag Ag2 4 0.1003 0.1361 0.1180 1
O O3 4 0.0967 0.9375 0.4630 1
O O4 4 0.1962 0.6546 0.2088 1
O O5 4 0.1986 0.3127 0.4515 1
] | 0.637 | 0.044 | 0.2397 | 0.0492 |
MP | Cs2Sn(HO2)6 | data_[Cs2Sn1H6O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [7.8626]
_cell_length_b [7.8626]
_cell_length_c [5.0996]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [Cs2Sn(HO2)6]
_chemical_formula_sum '[Cs2 Sn1 H6 O12]'
_cell_volume [273.0229]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.3333 0.6667 0.3789 1
Sn Sn1 1 0.0000 0.0000 0.5000 1
H H2 6 0.0123 0.7282 0.9999 1
O O3 6 0.0609 0.7114 0.8215 1
O O4 6 0.0842 0.2583 0.7292 1
] | 2.564 | 0.0 | 0.5114 | 0.0 |
MP | KLiTi2(PO5)2 | data_[K4Li4Ti8P8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [12.8356]
_cell_length_b [6.5086]
_cell_length_c [10.6161]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [KLiTi2(PO5)2]
_chemical_formula_sum '[K4 Li4 Ti8 P8 O40]'
_cell_volume [886.8948]
_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 0.0913 0.6357 0.0997 1
Li Li1 4 0.1063 0.0699 0.9939 1
Ti Ti2 4 0.1337 0.9983 0.5129 1
Ti Ti3 4 0.2476 0.7469 0.7639 1
P P4 4 0.0012 0.1574 0.2612 1
P P5 4 0.1834 0.5013 0.5123 1
O O6 4 0.0024 0.9753 0.6390 1
O O7 4 0.0063 0.0237 0.3819 1
O O8 4 0.0967 0.7031 0.7739 1
O O9 4 0.0978 0.3005 0.2488 1
O O10 4 0.1144 0.6902 0.4862 1
O O11 4 0.1158 0.3118 0.5401 1
O O12 4 0.2244 0.9584 0.6400 1
O O13 4 0.2260 0.0456 0.3874 1
O O14 4 0.2377 0.0444 0.1224 1
O O15 4 0.2391 0.9616 0.9004 1
] | 3.062 | 0.031 | 0.5531 | 0.0374 |
MP | Sc2(WO4)3 | data_[Sc4W6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [6.9742]
_cell_length_b [5.8072]
_cell_length_c [11.0463]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9984]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Sc2(WO4)3]
_chemical_formula_sum '[Sc4 W6 O24]'
_cell_volume [430.0601]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 4 0.3200 0.3385 0.9068 1
W W1 4 0.1618 0.1683 0.5760 1
W W2 2 0.5000 0.1777 0.2500 1
O O3 4 0.0190 0.3656 0.8892 1
O O4 4 0.0316 0.0986 0.4075 1
O O5 4 0.3079 0.1081 0.7572 1
O O6 4 0.3315 0.3816 0.2910 1
O O7 4 0.3554 0.3703 0.5449 1
O O8 4 0.3564 0.1167 0.0716 1
] | 3.449 | 0.029 | 0.5816 | 0.0354 |
MP | KMn2Zn3(Si2O5)6 | data_[K2Mn4Zn6Si24O60]
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
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 [P6cc]
_cell_length_a [10.3265]
_cell_length_b [10.3265]
_cell_length_c [14.3757]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [184]
_chemical_formula_structural [KMn2Zn3(Si2O5)6]
_chemical_formula_sum '[K2 Mn4 Zn6 Si24 O60]'
_cell_volume [1327.6032]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.0000 0.2472 1
Mn Mn1 4 0.3333 0.6667 0.2504 1
Zn Zn2 6 0.0000 0.5000 0.2506 1
Si Si3 12 0.1128 0.3481 0.6119 1
Si Si4 12 0.1129 0.3481 0.3893 1
O O5 12 0.0583 0.2761 0.1404 1
O O6 12 0.0583 0.2764 0.8610 1
O O7 12 0.1226 0.3784 0.5006 1
O O8 12 0.1553 0.4976 0.6712 1
O O9 12 0.1556 0.4976 0.3298 1
] | 0.0 | 0.11 | 0.0 | 0.0999 |
MP | LiSi3BiO8 | data_[Li8Si24Bi8O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Si 1.9000 1.1000 0.5400
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [8.5475]
_cell_length_b [12.9298]
_cell_length_c [12.9576]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.6350]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [LiSi3BiO8]
_chemical_formula_sum '[Li8 Si24 Bi8 O64]'
_cell_volume [1402.6147]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.1316 0.0664 0.3766 1
Li Li1 4 0.2250 0.3619 0.1766 1
Si Si2 4 0.1380 0.4145 0.4015 1
Si Si3 4 0.2414 0.1315 0.1620 1
Si Si4 4 0.2661 0.3819 0.8351 1
Si Si5 4 0.2694 0.1424 0.8286 1
Si Si6 4 0.3623 0.0862 0.6039 1
Si Si7 4 0.3799 0.4443 0.6230 1
Bi Bi8 4 0.0087 0.2019 0.5662 1
Bi Bi9 4 0.4130 0.2303 0.4160 1
O O10 4 0.0360 0.3859 0.0861 1
O O11 4 0.0440 0.1219 0.1296 1
O O12 4 0.1329 0.4621 0.8671 1
O O13 4 0.1391 0.0724 0.8632 1
O O14 4 0.1918 0.2641 0.8324 1
O O15 4 0.2269 0.3424 0.3281 1
O O16 4 0.2453 0.1437 0.5001 1
O O17 4 0.2509 0.4003 0.5200 1
O O18 4 0.2895 0.2379 0.1103 1
O O19 4 0.2925 0.4139 0.7195 1
O O20 4 0.2948 0.1382 0.7048 1
O O21 4 0.2951 0.1287 0.2912 1
O O22 4 0.3251 0.0369 0.1095 1
O O23 4 0.4094 0.4325 0.1276 1
O O24 4 0.4351 0.3790 0.9175 1
O O25 4 0.4562 0.1312 0.9034 1
] | 3.539 | 0.085 | 0.5879 | 0.082 |
MP | NaBi5O8 | data_[Na2Bi10O16]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.5286]
_cell_length_b [7.7717]
_cell_length_c [10.1067]
_cell_angle_alpha [71.5393]
_cell_angle_beta [73.7251]
_cell_angle_gamma [81.3010]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaBi5O8]
_chemical_formula_sum '[Na2 Bi10 O16]'
_cell_volume [537.1671]
_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 0.2585 0.5839 0.0264 1
Bi Bi1 2 0.0486 0.3030 0.6569 1
Bi Bi2 2 0.1225 0.7533 0.6591 1
Bi Bi3 2 0.2477 0.0632 0.0346 1
Bi Bi4 2 0.4514 0.1744 0.2814 1
Bi Bi5 2 0.4567 0.6015 0.3211 1
O O6 2 0.0992 0.4663 0.7751 1
O O7 2 0.1573 0.1907 0.2138 1
O O8 2 0.1717 0.5346 0.4349 1
O O9 2 0.1922 0.7960 0.1683 1
O O10 2 0.2370 0.8425 0.7923 1
O O11 2 0.4516 0.6600 0.5543 1
O O12 2 0.4644 0.4512 0.1678 1
O O13 2 0.4993 0.0860 0.0888 1
] | 2.28 | 0.031 | 0.4845 | 0.0374 |
MP | YOF | data_[Y4O4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.4406]
_cell_length_b [5.4406]
_cell_length_c [5.4406]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [YOF]
_chemical_formula_sum '[Y4 O4 F4]'
_cell_volume [161.0444]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.0000 0.0000 0.0000 1
O O1 4 0.2500 0.2500 0.7500 1
F F2 4 0.2500 0.2500 0.2500 1
] | 5.633 | 0.056 | 0.7031 | 0.0594 |
MP | Ti4Bi2O11 | data_[Ti8Bi4O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.9306]
_cell_length_b [3.7969]
_cell_length_c [10.3112]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.8840]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti4Bi2O11]
_chemical_formula_sum '[Ti8 Bi4 O22]'
_cell_volume [428.3192]
_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 4 0.1188 0.5000 0.5317 1
Ti Ti1 4 0.1608 0.5000 0.2179 1
Bi Bi2 4 0.1108 0.0000 0.8581 1
O O3 4 0.0631 0.5000 0.6671 1
O O4 4 0.1235 0.5000 0.3528 1
O O5 4 0.1458 0.0000 0.5704 1
O O6 4 0.2009 0.0000 0.2419 1
O O7 4 0.2074 0.5000 0.0487 1
O O8 2 0.0000 0.5000 0.0000 1
] | 2.041 | 0.01 | 0.4596 | 0.0152 |
MP | Er6Mg(GeS7)2 | data_[Er6Mg1Ge2S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Mg 1.3100 1.5000 0.8600
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [9.7346]
_cell_length_b [9.7346]
_cell_length_c [5.8794]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [Er6Mg(GeS7)2]
_chemical_formula_sum '[Er6 Mg1 Ge2 S14]'
_cell_volume [482.4968]
_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
[
Er Er0 3 0.1156 0.3090 0.7651 1
Er Er1 3 0.4743 0.4457 0.2600 1
Mg Mg2 1 0.3333 0.6667 0.4544 1
Ge Ge3 1 0.0000 0.0000 0.3415 1
Ge Ge4 1 0.6667 0.3333 0.8374 1
S S5 3 0.0815 0.5635 0.6924 1
S S6 3 0.1825 0.4139 0.2087 1
S S7 3 0.2382 0.1460 0.5048 1
S S8 3 0.4283 0.1863 0.9995 1
S S9 1 0.0000 0.0000 0.9645 1
S S10 1 0.6667 0.3333 0.4615 1
] | 2.093 | 0.015 | 0.4652 | 0.021 |
MP | SiCl4 | data_[Si4Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.3991]
_cell_length_b [6.8559]
_cell_length_c [10.4867]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.8898]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SiCl4]
_chemical_formula_sum '[Si4 Cl16]'
_cell_volume [728.8152]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 4 0.2497 0.5717 0.8569 1
Cl Cl1 4 0.0899 0.5691 0.7043 1
Cl Cl2 4 0.2042 0.0660 0.5130 1
Cl Cl3 4 0.3029 0.6478 0.4060 1
Cl Cl4 4 0.4021 0.0691 0.3041 1
] | 5.566 | 0.0 | 0.7001 | 0.0 |
MP | PBr2N | data_[P10Br20N10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.6674]
_cell_length_b [10.5871]
_cell_length_c [12.2778]
_cell_angle_alpha [101.1469]
_cell_angle_beta [112.2221]
_cell_angle_gamma [93.3953]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [PBr2N]
_chemical_formula_sum '[P10 Br20 N10]'
_cell_volume [1129.1715]
_cell_formula_units_Z [10]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 2 0.1674 0.7052 0.8305 1
P P1 2 0.1948 0.9891 0.8550 1
P P2 2 0.3076 0.9562 0.6630 1
P P3 2 0.3483 0.5244 0.7518 1
P P4 2 0.3854 0.6870 0.5966 1
Br Br5 2 0.0066 0.3336 0.3587 1
Br Br6 2 0.0269 0.9541 0.1560 1
Br Br7 2 0.0394 0.6205 0.9233 1
Br Br8 2 0.1984 0.9901 0.4803 1
Br Br9 2 0.2025 0.3351 0.6979 1
Br Br10 2 0.2793 0.6482 0.3973 1
Br Br11 2 0.3565 0.1394 0.0083 1
Br Br12 2 0.3703 0.2757 0.3625 1
Br Br13 2 0.4276 0.5184 0.1363 1
Br Br14 2 0.4726 0.9131 0.2588 1
N N15 2 0.2054 0.0064 0.7329 1
N N16 2 0.2145 0.8552 0.8939 1
N N17 2 0.3066 0.6291 0.8413 1
N N18 2 0.3333 0.8097 0.6580 1
N N19 2 0.3489 0.5551 0.6302 1
] | 3.112 | 0.0 | 0.5569 | 0.0 |
MP | Zn3P2 | data_[Zn48P32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Ia-3]
_cell_length_a [11.4383]
_cell_length_b [11.4383]
_cell_length_c [11.4383]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [206]
_chemical_formula_structural [Zn3P2]
_chemical_formula_sum '[Zn48 P32]'
_cell_volume [1496.5235]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 48 0.1083 0.1438 0.6194 1
P P1 24 0.0000 0.2500 0.2602 1
P P2 8 0.0000 0.0000 0.0000 1
] | 0.373 | 0.024 | 0.1684 | 0.0305 |
MP | Li3CuSiO4 | data_[Li48Cu16Si16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [10.7482]
_cell_length_b [10.7482]
_cell_length_c [12.9340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [Li3CuSiO4]
_chemical_formula_sum '[Li48 Cu16 Si16 O64]'
_cell_volume [1494.1740]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 16 0.0009 0.6388 0.9511 1
Li Li1 16 0.0134 0.3465 0.6793 1
Li Li2 16 0.0289 0.3377 0.1868 1
Si Si3 16 0.0330 0.3159 0.4290 1
Cu Cu4 16 0.2234 0.2680 0.9513 1
O O5 16 0.0466 0.1525 0.7136 1
O O6 16 0.0519 0.1723 0.9273 1
O O7 16 0.0754 0.1680 0.4386 1
O O8 16 0.0956 0.1583 0.1743 1
] | 0.84 | 0.099 | 0.2842 | 0.0922 |
MP | Zn3In2O6 | data_[Zn9In6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.4567]
_cell_length_b [3.4567]
_cell_length_c [42.4880]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Zn3In2O6]
_chemical_formula_sum '[Zn9 In6 O18]'
_cell_volume [439.6597]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 3 0.0000 0.0000 0.2616 1
Zn Zn1 3 0.0000 0.0000 0.7374 1
Zn Zn2 3 0.0000 0.0000 0.8688 1
In In3 3 0.0000 0.0000 0.1368 1
In In4 3 0.0000 0.0000 0.9993 1
O O5 3 0.0000 0.0000 0.0849 1
O O6 3 0.0000 0.0000 0.1896 1
O O7 3 0.0000 0.0000 0.3087 1
O O8 3 0.0000 0.0000 0.6910 1
O O9 3 0.0000 0.0000 0.8059 1
O O10 3 0.0000 0.0000 0.9160 1
] | 0.535 | 0.072 | 0.2143 | 0.0722 |
MP | Li6OsN4 | data_[Li12Os2N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Os 2.2000 1.3000 0.6730
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4_2/nmc]
_cell_length_a [6.7536]
_cell_length_b [6.7536]
_cell_length_c [4.8209]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [137]
_chemical_formula_structural [Li6OsN4]
_chemical_formula_sum '[Li12 Os2 N8]'
_cell_volume [219.8887]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2105 0.2105 0.5000 1
Li Li1 4 0.0000 0.5000 0.3882 1
Os Os2 2 0.0000 0.0000 0.0000 1
N N3 8 0.0000 0.2516 0.1705 1
] | 0.085 | 0.0 | 0.0569 | 0.0 |
MP | Cs2KNF6 | data_[Cs8K4N4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
K 0.8200 2.2000 1.5200
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.9731]
_cell_length_b [8.9731]
_cell_length_c [8.9731]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2KNF6]
_chemical_formula_sum '[Cs8 K4 N4 F24]'
_cell_volume [722.4838]
_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
K K1 4 0.0000 0.0000 0.5000 1
N N2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2066 1
] | 2.986 | 0.038 | 0.5471 | 0.0438 |
MP | BaScZn3GaO7 | data_[Ba2Sc2Zn6Ga2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sc 1.3600 1.6000 0.8850
Zn 1.6500 1.3500 0.8800
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [6.2859]
_cell_length_b [6.2859]
_cell_length_c [10.2087]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [BaScZn3GaO7]
_chemical_formula_sum '[Ba2 Sc2 Zn6 Ga2 O14]'
_cell_volume [349.3293]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.3333 0.6667 0.4987 1
Sc Sc1 2 0.3333 0.6667 0.1321 1
Zn Zn2 6 0.1731 0.3462 0.8126 1
Ga Ga3 2 0.0000 0.0000 0.0636 1
O O4 6 0.0153 0.5077 0.2451 1
O O5 6 0.1644 0.3287 0.0073 1
O O6 2 0.0000 0.0000 0.2474 1
] | 2.312 | 0.006 | 0.4877 | 0.0101 |
MP | PdCl2 | data_[Pd2Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pd 2.2000 1.4000 0.8462
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [4.3703]
_cell_length_b [3.4202]
_cell_length_c [11.8752]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.1620]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [PdCl2]
_chemical_formula_sum '[Pd2 Cl4]'
_cell_volume [177.2341]
_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
[
Pd Pd0 1 0.0000 0.5000 0.0000 1
Pd Pd1 1 0.5000 0.0000 0.5000 1
Cl Cl2 2 0.1337 0.0000 0.8786 1
Cl Cl3 2 0.4430 0.5000 0.3672 1
] | 1.097 | 0.03 | 0.332 | 0.0364 |
MP | Cr3O5 | data_[Cr3O5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.8098]
_cell_length_b [5.2859]
_cell_length_c [5.2959]
_cell_angle_alpha [113.0131]
_cell_angle_beta [91.6467]
_cell_angle_gamma [114.8341]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cr3O5]
_chemical_formula_sum '[Cr3 O5]'
_cell_volume [109.4274]
_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
[
Cr Cr0 1 0.2108 0.3075 0.4659 1
Cr Cr1 1 0.2716 0.6231 0.0162 1
Cr Cr2 1 0.8522 0.7654 0.5609 1
O O3 1 0.1117 0.8722 0.2827 1
O O4 1 0.1225 0.6592 0.6742 1
O O5 1 0.4806 0.5248 0.2737 1
O O6 1 0.5683 0.5699 0.7725 1
O O7 1 0.9819 0.1784 0.7531 1
] | 0.698 | 0.36 | 0.2538 | 0.237 |
MP | LiMnPO4F | data_[Li2Mn2P2O8F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
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 [5.1780]
_cell_length_b [5.3241]
_cell_length_c [7.3870]
_cell_angle_alpha [108.4249]
_cell_angle_beta [104.4810]
_cell_angle_gamma [97.9915]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiMnPO4F]
_chemical_formula_sum '[Li2 Mn2 P2 O8 F2]'
_cell_volume [181.7201]
_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 0.0890 0.4357 0.8126 1
Mn Mn1 1 0.0000 0.0000 0.0000 1
Mn Mn2 1 0.5000 0.5000 0.5000 1
P P3 2 0.4511 0.1184 0.7665 1
O O4 2 0.2327 0.7825 0.1173 1
O O5 2 0.2931 0.1649 0.9239 1
O O6 2 0.3611 0.3194 0.6629 1
O O7 2 0.3702 0.8236 0.6200 1
F F8 2 0.1181 0.3400 0.2684 1
] | 0.87 | 0.0 | 0.2902 | 0.0 |
MP | LiP2WO8 | data_[Li4P8W4O32]
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 [P2_1/c]
_cell_length_a [4.9843]
_cell_length_b [8.0658]
_cell_length_c [16.1784]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.7289]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiP2WO8]
_chemical_formula_sum '[Li4 P8 W4 O32]'
_cell_volume [647.1656]
_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 0.3744 0.6634 0.9729 1
P P1 4 0.1244 0.6293 0.2454 1
P P2 4 0.1537 0.1940 0.4186 1
W W3 4 0.3536 0.5378 0.6431 1
O O4 4 0.0272 0.0756 0.3433 1
O O5 4 0.0660 0.6761 0.5657 1
O O6 4 0.0699 0.1183 0.1878 1
O O7 4 0.2179 0.6923 0.7365 1
O O8 4 0.2417 0.0803 0.4894 1
O O9 4 0.3610 0.5084 0.2586 1
O O10 4 0.4041 0.2237 0.8881 1
O O11 4 0.4650 0.1184 0.0779 1
] | 0.897 | 0.061 | 0.2955 | 0.0635 |
MP | LiMo(PO4)2 | data_[Li4Mo4P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.2986]
_cell_length_b [10.8996]
_cell_length_c [11.4698]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [LiMo(PO4)2]
_chemical_formula_sum '[Li4 Mo4 P8 O32]'
_cell_volume [662.4149]
_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 0.2457 0.2335 0.3938 1
Mo Mo1 4 0.2362 0.4053 0.1467 1
P P2 4 0.2400 0.1397 0.6686 1
P P3 4 0.2408 0.0909 0.0430 1
O O4 4 0.0072 0.5576 0.5174 1
O O5 4 0.0231 0.6710 0.7799 1
O O6 4 0.0307 0.9530 0.4723 1
O O7 4 0.0446 0.8274 0.2536 1
O O8 4 0.2167 0.8021 0.0526 1
O O9 4 0.2428 0.7765 0.5804 1
O O10 4 0.2438 0.4539 0.7114 1
O O11 4 0.2494 0.0097 0.1610 1
] | 2.687 | 0.043 | 0.5223 | 0.0483 |
MP | LiFePO4 | data_[Li4Fe4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.8571]
_cell_length_b [5.2514]
_cell_length_c [8.8178]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.6087]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LiFePO4]
_chemical_formula_sum '[Li4 Fe4 P4 O16]'
_cell_volume [359.7265]
_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 0.0017 0.9489 0.8954 1
Li Li1 2 0.4805 0.0776 0.7013 1
Fe Fe2 2 0.1954 0.5312 0.5862 1
Fe Fe3 2 0.3557 0.9415 0.0825 1
P P4 2 0.2337 0.0230 0.4143 1
P P5 2 0.2833 0.4537 0.9466 1
O O6 2 0.0396 0.9875 0.3566 1
O O7 2 0.1729 0.2382 0.0045 1
O O8 2 0.1830 0.7087 0.9431 1
O O9 2 0.2825 0.3108 0.4278 1
O O10 2 0.2838 0.8966 0.5756 1
O O11 2 0.3372 0.3906 0.7896 1
O O12 2 0.3390 0.8877 0.3016 1
O O13 2 0.4526 0.4916 0.0643 1
] | 3.319 | 0.082 | 0.5724 | 0.0798 |
MP | Li5Cu(PO4)2 | data_[Li5Cu1P2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.9749]
_cell_length_b [6.2170]
_cell_length_c [5.3078]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3506]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Li5Cu(PO4)2]
_chemical_formula_sum '[Li5 Cu1 P2 O8]'
_cell_volume [164.1610]
_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 0.4906 0.2539 0.6734 1
Li Li1 2 0.9920 0.2490 0.3266 1
Li Li2 1 0.4907 0.0000 0.1556 1
Cu Cu3 1 0.9936 0.5000 0.8279 1
P P4 1 0.4986 0.5000 0.1814 1
P P5 1 0.9998 0.0000 0.8258 1
O O6 2 0.3903 0.2930 0.3130 1
O O7 2 0.8893 0.2016 0.6820 1
O O8 1 0.3122 0.0000 0.8195 1
O O9 1 0.4134 0.5000 0.8974 1
O O10 1 0.8110 0.5000 0.1992 1
O O11 1 0.8989 0.0000 0.1031 1
] | 1.886 | 0.029 | 0.4423 | 0.0354 |
MP | Cs2KInF6 | data_[Cs8K4In4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
K 0.8200 2.2000 1.5200
In 1.7800 1.5500 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.4527]
_cell_length_b [9.4527]
_cell_length_c [9.4527]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2KInF6]
_chemical_formula_sum '[Cs8 K4 In4 F24]'
_cell_volume [844.6300]
_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
K K1 4 0.0000 0.0000 0.5000 1
In In2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2240 1
] | 5.463 | 0.0 | 0.6954 | 0.0 |
MP | LiCdBO3 | data_[Li3Cd3B3O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cd 1.6900 1.5500 1.0900
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-6]
_cell_length_a [8.4339]
_cell_length_b [8.4339]
_cell_length_c [3.3159]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [174]
_chemical_formula_structural [LiCdBO3]
_chemical_formula_sum '[Li3 Cd3 B3 O9]'
_cell_volume [204.2658]
_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 3 0.2910 0.0081 0.5000 1
Cd Cd1 3 0.0049 0.6355 0.0000 1
B B2 1 0.0000 0.0000 0.0000 1
B B3 1 0.3333 0.6667 0.5000 1
B B4 1 0.6667 0.3333 0.5000 1
O O5 3 0.1877 0.0632 0.0000 1
O O6 3 0.2268 0.7504 0.5000 1
O O7 3 0.5613 0.1434 0.5000 1
] | 2.116 | 0.0 | 0.4677 | 0.0 |
MP | Tl8Ge5O14 | data_[Tl48Ge30O84]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [9.7711]
_cell_length_b [9.7711]
_cell_length_c [41.3144]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Tl8Ge5O14]
_chemical_formula_sum '[Tl48 Ge30 O84]'
_cell_volume [3415.9820]
_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
[
Tl Tl0 36 0.0447 0.2529 0.6321 1
Tl Tl1 12 0.0000 0.0000 0.0544 1
Ge Ge2 18 0.0000 0.2698 0.7500 1
Ge Ge3 12 0.0000 0.0000 0.2033 1
O O4 36 0.0437 0.2160 0.4039 1
O O5 36 0.0693 0.1967 0.7173 1
O O6 12 0.0000 0.0000 0.1611 1
] | 2.267 | 0.0 | 0.4832 | 0.0 |
MP | Bi6Cl7 | data_[Bi48Cl56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [15.4212]
_cell_length_b [23.4275]
_cell_length_c [8.8712]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Bi6Cl7]
_chemical_formula_sum '[Bi48 Cl56]'
_cell_volume [3204.9877]
_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
[
Bi Bi0 8 0.1543 0.6526 0.2365 1
Bi Bi1 8 0.1609 0.2004 0.1838 1
Bi Bi2 8 0.2172 0.0498 0.1879 1
Bi Bi3 4 0.0467 0.9127 0.5000 1
Bi Bi4 4 0.0670 0.1028 0.0000 1
Bi Bi5 4 0.0975 0.4111 0.0000 1
Bi Bi6 4 0.1087 0.5682 0.5000 1
Bi Bi7 4 0.1711 0.7408 0.5000 1
Bi Bi8 4 0.1843 0.3575 0.5000 1
Cl Cl9 8 0.0569 0.8360 0.2854 1
Cl Cl10 8 0.0818 0.4414 0.3059 1
Cl Cl11 8 0.2074 0.3363 0.1926 1
Cl Cl12 4 0.0000 0.0000 0.2836 1
Cl Cl13 4 0.0123 0.3131 0.0000 1
Cl Cl14 4 0.0489 0.2898 0.5000 1
Cl Cl15 4 0.0754 0.5520 0.0000 1
Cl Cl16 4 0.1241 0.1087 0.5000 1
Cl Cl17 4 0.1773 0.9394 0.0000 1
Cl Cl18 4 0.2176 0.7635 0.0000 1
Cl Cl19 4 0.2202 0.9626 0.5000 1
] | 1.648 | 0.002 | 0.4133 | 0.0042 |
MP | Ba(CuS)2 | data_[Ba4Cu8S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.2843]
_cell_length_b [4.0512]
_cell_length_c [10.4164]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba(CuS)2]
_chemical_formula_sum '[Ba4 Cu8 S8]'
_cell_volume [391.7812]
_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 0.2404 0.2500 0.8242 1
Cu Cu1 4 0.0566 0.2500 0.1144 1
Cu Cu2 4 0.0833 0.2500 0.5438 1
S S3 4 0.0196 0.7500 0.6669 1
S S4 4 0.1564 0.7500 0.0412 1
] | 0.903 | 0.0 | 0.2967 | 0.0 |
MP | Li13Mn2O9 | data_[Li26Mn4O18]
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
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.6897]
_cell_length_b [8.2226]
_cell_length_c [10.0387]
_cell_angle_alpha [90.0204]
_cell_angle_beta [89.9955]
_cell_angle_gamma [91.5777]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li13Mn2O9]
_chemical_formula_sum '[Li26 Mn4 O18]'
_cell_volume [469.4709]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0173 0.7841 0.9825 1
Li Li1 1 0.1278 0.5576 0.1522 1
Li Li2 1 0.1458 0.0555 0.8550 1
Li Li3 1 0.1506 0.0636 0.4726 1
Li Li4 1 0.1638 0.5828 0.8152 1
Li Li5 1 0.1760 0.0602 0.1514 1
Li Li6 1 0.1870 0.5781 0.5243 1
Li Li7 1 0.3024 0.4094 0.3351 1
Li Li8 1 0.3210 0.4137 0.9857 1
Li Li9 1 0.3222 0.9405 0.6587 1
Li Li10 1 0.4362 0.7831 0.1529 1
Li Li11 1 0.4858 0.2533 0.8091 1
Li Li12 1 0.4935 0.2487 0.5082 1
Li Li13 1 0.5208 0.7866 0.4956 1
Li Li14 1 0.6195 0.0353 0.3461 1
Li Li15 1 0.6388 0.5763 0.6640 1
Li Li16 1 0.6482 0.0659 0.9706 1
Li Li17 1 0.6512 0.5789 0.3104 1
Li Li18 1 0.6824 0.5714 0.0244 1
Li Li19 1 0.6847 0.0550 0.6569 1
Li Li20 1 0.8069 0.9320 0.1520 1
Li Li21 1 0.8155 0.4259 0.8381 1
Li Li22 1 0.8218 0.4301 0.4841 1
Li Li23 1 0.9541 0.2491 0.3082 1
Li Li24 1 0.9693 0.2488 0.0126 1
Li Li25 1 0.9704 0.7849 0.6674 1
Mn Mn26 1 0.0239 0.7763 0.3387 1
Mn Mn27 1 0.0360 0.2651 0.6626 1
Mn Mn28 1 0.5212 0.7826 0.8495 1
Mn Mn29 1 0.5322 0.2577 0.1633 1
O O30 1 0.0213 0.0326 0.6617 1
O O31 1 0.1313 0.3226 0.4865 1
O O32 1 0.1363 0.3283 0.8357 1
O O33 1 0.1745 0.3242 0.1625 1
O O34 1 0.3011 0.6490 0.3332 1
O O35 1 0.3307 0.6512 0.9977 1
O O36 1 0.3377 0.6931 0.6680 1
O O37 1 0.4749 0.0142 0.5066 1
O O38 1 0.4799 0.0211 0.8133 1
O O39 1 0.5006 0.0090 0.1616 1
O O40 1 0.6382 0.3445 0.3442 1
O O41 1 0.6438 0.3352 0.9807 1
O O42 1 0.7069 0.3456 0.6597 1
O O43 1 0.8358 0.6603 0.8303 1
O O44 1 0.8478 0.6930 0.1748 1
O O45 1 0.8486 0.6729 0.4919 1
O O46 1 0.9595 0.9980 0.3207 1
O O47 1 0.9705 0.0125 0.0063 1
] | 0.422 | 0.056 | 0.1831 | 0.0594 |
MP | K3NpO2F5 | data_[K24Np8O16F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Np 1.3600 1.7500 1.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [9.2833]
_cell_length_b [9.2833]
_cell_length_c [18.3824]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [K3NpO2F5]
_chemical_formula_sum '[K24 Np8 O16 F40]'
_cell_volume [1584.1903]
_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 16 0.2104 0.2652 0.1133 1
K K1 4 0.0000 0.0000 0.0000 1
K K2 4 0.0000 0.0000 0.5000 1
Np Np3 8 0.0000 0.0000 0.2713 1
O O4 16 0.0409 0.1928 0.7283 1
F F5 16 0.0195 0.6434 0.8808 1
F F6 16 0.0473 0.2285 0.2298 1
F F7 8 0.0000 0.0000 0.1454 1
] | 0.318 | 0.0 | 0.1508 | 0.0 |
MP | As(NO2)2 | data_[As4N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
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 [10.8496]
_cell_length_b [6.7459]
_cell_length_c [8.8527]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.5228]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [As(NO2)2]
_chemical_formula_sum '[As4 N8 O16]'
_cell_volume [598.5167]
_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
[
As As0 4 0.3197 0.1666 0.4166 1
N N1 4 0.1097 0.6261 0.2666 1
N N2 4 0.4378 0.7437 0.1446 1
O O3 4 0.0432 0.7299 0.1617 1
O O4 4 0.2559 0.1267 0.2187 1
O O5 4 0.3264 0.6766 0.1039 1
O O6 4 0.4880 0.7131 0.0234 1
] | 0.101 | 0.491 | 0.0649 | 0.2922 |
MP | CsEr10(C2I9)2 | data_[Cs1Er10C4I18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Er 1.2400 1.7500 1.0300
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [11.4420]
_cell_length_b [11.4418]
_cell_length_c [11.4645]
_cell_angle_alpha [93.2440]
_cell_angle_beta [109.8486]
_cell_angle_gamma [119.9112]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CsEr10(C2I9)2]
_chemical_formula_sum '[Cs1 Er10 C4 I18]'
_cell_volume [1175.7845]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 1 0.0000 0.5000 0.5000 1
Er Er1 2 0.0378 0.0731 0.3217 1
Er Er2 2 0.0547 0.1577 0.9992 1
Er Er3 2 0.2723 0.9548 0.2847 1
Er Er4 2 0.3497 0.0747 0.0151 1
Er Er5 2 0.3852 0.2930 0.2880 1
C C6 2 0.1414 0.0673 0.1952 1
C C7 2 0.2178 0.0671 0.1185 1
I I8 2 0.0408 0.6588 0.1576 1
I I9 2 0.0966 0.7810 0.8304 1
I I10 2 0.1426 0.9234 0.4965 1
I I11 2 0.2428 0.2166 0.8311 1
I I12 2 0.2969 0.3626 0.4976 1
I I13 2 0.3076 0.4697 0.1522 1
I I14 2 0.3827 0.6405 0.8187 1
I I15 2 0.4409 0.7945 0.5058 1
I I16 2 0.4678 0.9205 0.1664 1
] | 0.291 | 0.0 | 0.1417 | 0.0 |
MP | La4PdO7 | data_[La8Pd2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Pd 2.2000 1.4000 0.8462
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.3965]
_cell_length_b [4.0929]
_cell_length_c [9.4232]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.0070]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La4PdO7]
_chemical_formula_sum '[La8 Pd2 O14]'
_cell_volume [377.8295]
_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 4 0.0847 0.5000 0.3886 1
La La1 4 0.2494 0.5000 0.1597 1
Pd Pd2 2 0.0000 0.0000 0.0000 1
O O3 4 0.0897 0.0000 0.8898 1
O O4 4 0.1321 0.5000 0.6930 1
O O5 4 0.2028 0.0000 0.5533 1
O O6 2 0.0000 0.5000 0.0000 1
] | 0.452 | 0.026 | 0.1918 | 0.0325 |
MP | Ca3(AlN2)2 | data_[Ca12Al8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.6309]
_cell_length_b [8.2895]
_cell_length_c [5.5371]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0357]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca3(AlN2)2]
_chemical_formula_sum '[Ca12 Al8 N16]'
_cell_volume [487.6488]
_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 8 0.1160 0.1376 0.5448 1
Ca Ca1 4 0.0000 0.3993 0.2500 1
Al Al2 8 0.2044 0.3811 0.9122 1
N N3 8 0.1221 0.1805 0.0208 1
N N4 8 0.1626 0.4263 0.5818 1
] | 2.526 | 0.005 | 0.5079 | 0.0088 |
MP | FeSbAs | data_[Fe2Sb2As2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Sb 2.0500 1.4500 0.8300
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [3.0510]
_cell_length_b [5.5633]
_cell_length_c [6.2673]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [FeSbAs]
_chemical_formula_sum '[Fe2 Sb2 As2]'
_cell_volume [106.3784]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.0000 0.2734 0.6921 1
Sb Sb1 2 0.0000 0.0707 0.0574 1
As As2 2 0.0000 0.4418 0.3429 1
] | 0.018 | 0.028 | 0.0168 | 0.0345 |
MP | CaSmAl3O7 | data_[Ca4Sm4Al12O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sm 1.1700 1.8500 1.2290
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmm2]
_cell_length_a [10.9815]
_cell_length_b [11.0799]
_cell_length_c [5.1405]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [CaSmAl3O7]
_chemical_formula_sum '[Ca4 Sm4 Al12 O28]'
_cell_volume [625.4654]
_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 0.1604 0.5000 0.5168 1
Sm Sm1 4 0.0000 0.1625 0.4882 1
Al Al2 4 0.0000 0.3565 0.0430 1
Al Al3 4 0.1440 0.0000 0.9586 1
Al Al4 4 0.2500 0.2500 0.9972 1
O O5 8 0.1234 0.2814 0.1994 1
O O6 8 0.2114 0.1253 0.7998 1
O O7 4 0.0000 0.3517 0.7047 1
O O8 4 0.1342 0.0000 0.2979 1
O O9 2 0.0000 0.0000 0.8039 1
O O10 2 0.0000 0.5000 0.1866 1
] | 4.235 | 0.004 | 0.6318 | 0.0073 |
MP | LiGdSe2 | data_[Li4Gd4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Gd 1.2000 1.8000 1.0750
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [5.7564]
_cell_length_b [5.7564]
_cell_length_c [11.6071]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [LiGdSe2]
_chemical_formula_sum '[Li4 Gd4 Se8]'
_cell_volume [384.6145]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.0000 1
Gd Gd1 4 0.0000 0.0000 0.5000 1
Se Se2 8 0.0000 0.0000 0.2511 1
] | 1.267 | 0.013 | 0.3596 | 0.0188 |
MP | IrCl3 | data_[Ir4Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ir 2.2000 1.3500 0.7650
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.1442]
_cell_length_b [10.6378]
_cell_length_c [6.5152]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7362]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [IrCl3]
_chemical_formula_sum '[Ir4 Cl12]'
_cell_volume [405.6004]
_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
[
Ir Ir0 4 0.0000 0.1667 0.0000 1
Cl Cl1 8 0.2444 0.3230 0.2084 1
Cl Cl2 4 0.2133 0.0000 0.2087 1
] | 1.897 | 0.001 | 0.4435 | 0.0024 |
MP | Sr6Li2Cr2N8O | data_[Sr6Li2Cr2N8O1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.2114]
_cell_length_b [6.8701]
_cell_length_c [7.6009]
_cell_angle_alpha [82.2992]
_cell_angle_beta [75.0782]
_cell_angle_gamma [69.9576]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sr6Li2Cr2N8O]
_chemical_formula_sum '[Sr6 Li2 Cr2 N8 O1]'
_cell_volume [294.0581]
_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 2 0.1999 0.3794 0.3020 1
Sr Sr1 2 0.2928 0.8646 0.0704 1
Sr Sr2 2 0.2999 0.8120 0.5320 1
Li Li3 2 0.2254 0.5097 0.9083 1
Cr Cr4 2 0.2118 0.2120 0.7492 1
N N5 2 0.0130 0.1799 0.6351 1
N N6 2 0.0775 0.2553 0.9795 1
N N7 2 0.2849 0.4314 0.6425 1
N N8 2 0.4664 0.9886 0.7345 1
O O9 1 0.5000 0.5000 0.0000 1
] | 1.829 | 0.247 | 0.4356 | 0.1818 |
MP | Ca13Nb3(Si2O9)4 | data_[Ca13Nb3Si8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Nb 1.6000 1.4500 0.8200
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.3825]
_cell_length_b [10.5364]
_cell_length_c [10.9927]
_cell_angle_alpha [89.9539]
_cell_angle_beta [70.6208]
_cell_angle_gamma [89.8201]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca13Nb3(Si2O9)4]
_chemical_formula_sum '[Ca13 Nb3 Si8 O36]'
_cell_volume [806.6083]
_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
[
Ca Ca0 1 0.0324 0.0922 0.9326 1
Ca Ca1 1 0.0337 0.4024 0.4277 1
Ca Ca2 1 0.1674 0.6139 0.6671 1
Ca Ca3 1 0.3259 0.1113 0.3292 1
Ca Ca4 1 0.3453 0.3720 0.8118 1
Ca Ca5 1 0.4617 0.8969 0.5659 1
Ca Ca6 1 0.4759 0.5934 0.0598 1
Ca Ca7 1 0.5277 0.4120 0.4430 1
Ca Ca8 1 0.5321 0.0940 0.9386 1
Ca Ca9 1 0.6497 0.6197 0.6873 1
Ca Ca10 1 0.6772 0.8745 0.1698 1
Ca Ca11 1 0.9622 0.5802 0.0751 1
Ca Ca12 1 0.9639 0.8980 0.5667 1
Nb Nb13 1 0.1591 0.8800 0.1801 1
Nb Nb14 1 0.8431 0.1083 0.3141 1
Nb Nb15 1 0.8503 0.3843 0.8079 1
Si Si16 1 0.2278 0.1861 0.6109 1
Si Si17 1 0.2281 0.3042 0.1179 1
Si Si18 1 0.3384 0.8192 0.8780 1
Si Si19 1 0.3437 0.6855 0.3704 1
Si Si20 1 0.6566 0.3136 0.1249 1
Si Si21 1 0.6572 0.1657 0.6281 1
Si Si22 1 0.7725 0.8035 0.8871 1
Si Si23 1 0.7769 0.6850 0.3783 1
O O24 1 0.0260 0.4769 0.8672 1
O O25 1 0.0396 0.9934 0.3488 1
O O26 1 0.0700 0.2357 0.7461 1
O O27 1 0.0717 0.2466 0.2509 1
O O28 1 0.1967 0.7568 0.0154 1
O O29 1 0.2073 0.0392 0.5735 1
O O30 1 0.2103 0.4556 0.0995 1
O O31 1 0.2382 0.7726 0.4956 1
O O32 1 0.2476 0.2266 0.9860 1
O O33 1 0.2546 0.2720 0.4820 1
O O34 1 0.2919 0.5374 0.4012 1
O O35 1 0.3121 0.9717 0.8835 1
O O36 1 0.3235 0.7357 0.2337 1
O O37 1 0.3389 0.7570 0.7434 1
O O38 1 0.3896 0.9768 0.1461 1
O O39 1 0.4296 0.2677 0.1507 1
O O40 1 0.4306 0.2044 0.6452 1
O O41 1 0.4379 0.4955 0.6397 1
O O42 1 0.5515 0.7695 0.8837 1
O O43 1 0.5794 0.7103 0.3382 1
O O44 1 0.6106 0.4734 0.8710 1
O O45 1 0.6133 0.0109 0.3596 1
O O46 1 0.6726 0.4647 0.1369 1
O O47 1 0.6792 0.2377 0.7544 1
O O48 1 0.6819 0.0145 0.6333 1
O O49 1 0.6946 0.2408 0.2467 1
O O50 1 0.7476 0.7604 0.5124 1
O O51 1 0.7695 0.7189 0.0134 1
O O52 1 0.7772 0.2513 0.9840 1
O O53 1 0.7850 0.9528 0.9256 1
O O54 1 0.7877 0.2223 0.4844 1
O O55 1 0.8128 0.5344 0.3870 1
O O56 1 0.9078 0.7580 0.7453 1
O O57 1 0.9221 0.4648 0.6454 1
O O58 1 0.9310 0.7517 0.2499 1
O O59 1 0.9513 0.0063 0.1482 1
] | 0.376 | 0.017 | 0.1693 | 0.0232 |
MP | Rb3BrO | data_[Rb3Br1O1]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.5785]
_cell_length_b [5.5785]
_cell_length_c [5.5785]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Rb3BrO]
_chemical_formula_sum '[Rb3 Br1 O1]'
_cell_volume [173.6024]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 3 0.0000 0.5000 0.5000 1
Br Br1 1 0.0000 0.0000 0.0000 1
O O2 1 0.5000 0.5000 0.5000 1
] | 0.385 | 0.003 | 0.1721 | 0.0058 |
MP | UO3 | data_[U10O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [4.0746]
_cell_length_b [14.5100]
_cell_length_c [10.4861]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.4767]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [UO3]
_chemical_formula_sum '[U10 O30]'
_cell_volume [614.6846]
_cell_formula_units_Z [10]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0026 0.9818 0.0014 1
U U1 2 0.1602 0.2177 0.3430 1
U U2 2 0.2017 0.2339 0.8015 1
U U3 2 0.3447 0.4979 0.6656 1
U U4 2 0.3854 0.9577 0.6992 1
O O5 2 0.0043 0.3661 0.9243 1
O O6 2 0.0177 0.1006 0.9390 1
O O7 2 0.0926 0.4368 0.2278 1
O O8 2 0.0971 0.2222 0.1706 1
O O9 2 0.1527 0.0352 0.3279 1
O O10 2 0.1982 0.7259 0.2976 1
O O11 2 0.2248 0.2178 0.5160 1
O O12 2 0.2964 0.4778 0.4720 1
O O13 2 0.3094 0.3610 0.7009 1
O O14 2 0.3385 0.6446 0.6505 1
O O15 2 0.3519 0.0864 0.7177 1
O O16 2 0.3561 0.8267 0.6577 1
O O17 2 0.4229 0.5123 0.8604 1
O O18 2 0.4525 0.7364 0.0733 1
O O19 2 0.4613 0.9573 0.9102 1
] | 1.454 | 0.134 | 0.3872 | 0.1159 |
MP | SiO2 | data_[Si96O192]
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 [P2_1/c]
_cell_length_a [13.6063]
_cell_length_b [20.4781]
_cell_length_c [24.2642]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.4673]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si96 O192]'
_cell_volume [5639.8439]
_cell_formula_units_Z [96]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 4 0.0091 0.7205 0.0624 1
Si Si1 4 0.0136 0.0761 0.8280 1
Si Si2 4 0.0213 0.1945 0.3193 1
Si Si3 4 0.0255 0.6240 0.5623 1
Si Si4 4 0.0458 0.5715 0.3706 1
Si Si5 4 0.0473 0.6879 0.8735 1
Si Si6 4 0.1480 0.5745 0.8286 1
Si Si7 4 0.1489 0.6908 0.3348 1
Si Si8 4 0.1916 0.0725 0.3692 1
Si Si9 4 0.1943 0.6862 0.0307 1
Si Si10 4 0.2001 0.1873 0.8685 1
Si Si11 4 0.2036 0.5768 0.5279 1
Si Si12 4 0.2107 0.1191 0.1764 1
Si Si13 4 0.2118 0.2269 0.6760 1
Si Si14 4 0.2222 0.0717 0.0570 1
Si Si15 4 0.2446 0.1874 0.5621 1
Si Si16 4 0.3390 0.1877 0.0270 1
Si Si17 4 0.3485 0.0710 0.5269 1
Si Si18 4 0.3685 0.1189 0.3299 1
Si Si19 4 0.3691 0.6957 0.5558 1
Si Si20 4 0.3755 0.5795 0.0554 1
Si Si21 4 0.3767 0.2270 0.8310 1
Si Si22 4 0.4016 0.6216 0.9356 1
Si Si23 4 0.4094 0.7230 0.4387 1
O O24 4 0.0012 0.7015 0.5476 1
O O25 4 0.0241 0.7073 0.1324 1
O O26 4 0.0403 0.6061 0.6317 1
O O27 4 0.0619 0.0024 0.8525 1
O O28 4 0.0758 0.6230 0.8467 1
O O29 4 0.0820 0.1231 0.3324 1
O O30 4 0.0852 0.0847 0.9984 1
O O31 4 0.0908 0.5762 0.7497 1
O O32 4 0.0916 0.6987 0.2563 1
O O33 4 0.0937 0.0886 0.1689 1
O O34 4 0.0946 0.1951 0.6668 1
O O35 4 0.1008 0.6810 0.9516 1
O O36 4 0.1026 0.5780 0.4493 1
O O37 4 0.1047 0.7483 0.3622 1
O O38 4 0.1108 0.1862 0.4970 1
O O39 4 0.1117 0.6206 0.3490 1
O O40 4 0.1164 0.2500 0.3307 1
O O41 4 0.1223 0.6896 0.0661 1
O O42 4 0.1239 0.1204 0.8411 1
O O43 4 0.1401 0.5013 0.8518 1
O O44 4 0.1450 0.6031 0.5669 1
O O45 4 0.1880 0.1960 0.1562 1
O O46 4 0.2401 0.0815 0.1284 1
O O47 4 0.2442 0.1902 0.6288 1
O O48 4 0.2550 0.5033 0.5515 1
O O49 4 0.2560 0.1945 0.9471 1
O O50 4 0.2647 0.0850 0.4482 1
O O51 4 0.2731 0.7482 0.5478 1
O O52 4 0.2783 0.6221 0.0587 1
O O53 4 0.2790 0.0825 0.3440 1
O O54 4 0.2849 0.5978 0.8663 1
O O55 4 0.2914 0.6949 0.3727 1
O O56 4 0.3032 0.1855 0.8540 1
O O57 4 0.3087 0.1201 0.0497 1
O O58 4 0.3118 0.1207 0.5647 1
O O59 4 0.3134 0.6230 0.5444 1
O O60 4 0.3147 0.2494 0.0598 1
O O61 4 0.3200 0.2178 0.7526 1
O O62 4 0.3216 0.1102 0.2525 1
O O63 4 0.3325 0.5039 0.0425 1
O O64 4 0.3757 0.1961 0.3484 1
O O65 4 0.3851 0.6076 0.9959 1
O O66 4 0.4033 0.7098 0.5027 1
O O67 4 0.4222 0.6990 0.9319 1
O O68 4 0.4768 0.1860 0.0520 1
O O69 4 0.4856 0.0815 0.5523 1
O O70 4 0.4884 0.7004 0.6296 1
O O71 4 0.4977 0.0856 0.3748 1
] | 5.709 | 0.016 | 0.7065 | 0.0221 |
MP | LiMn2O3F | data_[Li8Mn16O24F8]
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 [Imm2]
_cell_length_a [6.1115]
_cell_length_b [11.9012]
_cell_length_c [8.5302]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [LiMn2O3F]
_chemical_formula_sum '[Li8 Mn16 O24 F8]'
_cell_volume [620.4398]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.1227 0.1015 1
Li Li1 4 0.0000 0.3711 0.8882 1
Mn Mn2 8 0.2431 0.1243 0.7512 1
Mn Mn3 4 0.0000 0.2499 0.5074 1
Mn Mn4 2 0.0000 0.0000 0.4870 1
Mn Mn5 2 0.0000 0.5000 0.5143 1
O O6 8 0.2124 0.3731 0.4795 1
O O7 8 0.2142 0.1251 0.5213 1
O O8 4 0.0000 0.2337 0.7586 1
O O9 2 0.0000 0.0000 0.7580 1
O O10 2 0.0000 0.5000 0.2470 1
F F11 4 0.0000 0.2501 0.2384 1
F F12 2 0.0000 0.0000 0.2396 1
F F13 2 0.0000 0.5000 0.7577 1
] | 0.004 | 0.076 | 0.0051 | 0.0752 |
MP | Co3OF5 | data_[Co12O4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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/m]
_cell_length_a [6.6023]
_cell_length_b [6.7729]
_cell_length_c [9.4216]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1325]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Co3OF5]
_chemical_formula_sum '[Co12 O4 F20]'
_cell_volume [421.2197]
_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 0.0027 0.5000 0.8254 1
Co Co1 4 0.0242 0.0000 0.3370 1
Co Co2 2 0.0000 0.0000 0.0000 1
Co Co3 2 0.0000 0.5000 0.5000 1
O O4 4 0.1740 0.5000 0.6469 1
F F5 8 0.0093 0.1960 0.1689 1
F F6 4 0.0000 0.2015 0.5000 1
F F7 4 0.1937 0.5000 0.0023 1
F F8 4 0.2120 0.5000 0.3403 1
] | 0.158 | 0.067 | 0.0909 | 0.0682 |
MP | P3RhO9 | data_[P36Rh12O108]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Rh 2.2800 1.3500 0.7450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [13.2604]
_cell_length_b [19.3764]
_cell_length_c [9.4983]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.0860]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [P3RhO9]
_chemical_formula_sum '[P36 Rh12 O108]'
_cell_volume [1946.8427]
_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
[
P P0 4 0.0139 0.0185 0.7710 1
P P1 4 0.0984 0.1374 0.6565 1
P P2 4 0.1023 0.8036 0.6572 1
P P3 4 0.1173 0.4679 0.6833 1
P P4 4 0.3745 0.3034 0.8036 1
P P5 4 0.3769 0.3642 0.3081 1
P P6 4 0.3942 0.0259 0.3378 1
P P7 4 0.4758 0.8542 0.7146 1
P P8 4 0.4995 0.1862 0.7530 1
Rh Rh9 4 0.2304 0.2550 0.9706 1
Rh Rh10 4 0.2497 0.4194 0.4996 1
Rh Rh11 4 0.2518 0.9122 0.0036 1
O O12 4 0.0227 0.5954 0.1296 1
O O13 4 0.0306 0.4783 0.0263 1
O O14 4 0.0788 0.0620 0.7020 1
O O15 4 0.0819 0.2682 0.2186 1
O O16 4 0.0846 0.3224 0.8856 1
O O17 4 0.0851 0.3663 0.3905 1
O O18 4 0.1048 0.1870 0.7836 1
O O19 4 0.1170 0.0179 0.4389 1
O O20 4 0.1180 0.1394 0.2762 1
O O21 4 0.1498 0.4955 0.8546 1
O O22 4 0.2083 0.1394 0.6482 1
O O23 4 0.2087 0.2075 0.1439 1
O O24 4 0.2301 0.4486 0.6890 1
O O25 4 0.2584 0.2903 0.7940 1
O O26 4 0.2691 0.3870 0.3102 1
O O27 4 0.2913 0.9684 0.8596 1
O O28 4 0.3424 0.3319 0.1405 1
O O29 4 0.3474 0.3332 0.6371 1
O O30 4 0.3797 0.8100 0.5602 1
O O31 4 0.3833 0.0327 0.7255 1
O O32 4 0.3846 0.1630 0.5743 1
O O33 4 0.4042 0.0978 0.2650 1
O O34 4 0.4089 0.4795 0.6130 1
O O35 4 0.4607 0.2365 0.8494 1
O O36 4 0.4670 0.6464 0.4653 1
O O37 4 0.4676 0.4277 0.3490 1
O O38 4 0.4688 0.3128 0.4686 1
] | 1.692 | 0.0 | 0.4189 | 0.0 |
MP | K3NaP2H8O11 | data_[K12Na4P8H32O44]
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
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.7784]
_cell_length_b [12.0943]
_cell_length_c [17.5226]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.3079]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K3NaP2H8O11]
_chemical_formula_sum '[K12 Na4 P8 H32 O44]'
_cell_volume [1223.5876]
_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 0.2294 0.1563 0.0289 1
K K1 4 0.2361 0.5447 0.3236 1
K K2 4 0.2818 0.0732 0.4251 1
Na Na3 4 0.1985 0.0868 0.6404 1
P P4 4 0.2693 0.6356 0.7623 1
P P5 4 0.2773 0.7070 0.9271 1
H H6 4 0.1061 0.2057 0.8478 1
H H7 4 0.1902 0.6023 0.6164 1
H H8 4 0.1941 0.6259 0.0595 1
H H9 4 0.2238 0.6738 0.1441 1
H H10 4 0.2260 0.5996 0.5285 1
H H11 4 0.2498 0.0910 0.2279 1
H H12 4 0.3409 0.2150 0.2189 1
H H13 4 0.3686 0.1875 0.8336 1
O O14 4 0.0737 0.6429 0.9604 1
O O15 4 0.1410 0.5273 0.7781 1
O O16 4 0.1673 0.6990 0.6923 1
O O17 4 0.1763 0.5525 0.5717 1
O O18 4 0.2145 0.7181 0.8339 1
O O19 4 0.2384 0.6054 0.1130 1
O O20 4 0.2627 0.2091 0.8740 1
O O21 4 0.2855 0.6714 0.4510 1
O O22 4 0.3103 0.1458 0.1912 1
O O23 4 0.4665 0.1243 0.7418 1
O O24 4 0.4937 0.1449 0.5617 1
] | 4.537 | 0.011 | 0.6489 | 0.0164 |
MP | CuBrO2 | data_[Cu4Br4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [7.1404]
_cell_length_b [11.1518]
_cell_length_c [3.8568]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [CuBrO2]
_chemical_formula_sum '[Cu4 Br4 O8]'
_cell_volume [307.1134]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.2351 0.5000 0.5000 1
Br Br1 4 0.0000 0.3672 0.2500 1
O O2 8 0.0904 0.0869 0.7169 1
] | 0.442 | 0.195 | 0.1889 | 0.1532 |
MP | TlNO2 | data_[Tl1N1O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.8407]
_cell_length_b [4.2925]
_cell_length_c [4.6545]
_cell_angle_alpha [80.4986]
_cell_angle_beta [85.2406]
_cell_angle_gamma [87.6763]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TlNO2]
_chemical_formula_sum '[Tl1 N1 O2]'
_cell_volume [75.3919]
_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
[
Tl Tl0 1 0.9845 0.9782 0.0281 1
N N1 1 0.4779 0.4324 0.5686 1
O O2 1 0.3927 0.4143 0.3133 1
O O3 1 0.6449 0.6751 0.5900 1
] | 1.732 | 0.112 | 0.4239 | 0.1012 |
MP | PrSBr | data_[Pr8S8Br8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.9631]
_cell_length_b [13.9203]
_cell_length_c [7.1404]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [PrSBr]
_chemical_formula_sum '[Pr8 S8 Br8]'
_cell_volume [692.1043]
_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
[
Pr Pr0 8 0.2403 0.5928 0.9673 1
S S1 8 0.0018 0.5245 0.2589 1
Br Br2 8 0.1796 0.2029 0.5993 1
] | 2.748 | 0.002 | 0.5275 | 0.0042 |
MP | Tb2Mn3Sb3O14 | data_[Tb4Mn6Sb6O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Mn 1.5500 1.4000 0.6483
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.3630]
_cell_length_b [7.3697]
_cell_length_c [7.2965]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.0440]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tb2Mn3Sb3O14]
_chemical_formula_sum '[Tb4 Mn6 Sb6 O28]'
_cell_volume [550.8536]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.2500 0.2500 0.0000 1
Mn Mn1 2 0.0000 0.0000 0.0000 1
Mn Mn2 2 0.0000 0.0000 0.5000 1
Mn Mn3 2 0.0000 0.5000 0.5000 1
Sb Sb4 4 0.2500 0.2500 0.5000 1
Sb Sb5 2 0.0000 0.5000 0.0000 1
O O6 8 0.1248 0.2956 0.1744 1
O O7 8 0.1275 0.3006 0.5870 1
O O8 4 0.0912 0.5000 0.8520 1
O O9 4 0.1167 0.0000 0.8698 1
O O10 4 0.1716 0.0000 0.4280 1
] | 1.281 | 0.129 | 0.3618 | 0.1127 |
MP | ZnCu(SiO3)2 | data_[Zn4Cu4Si8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.0551]
_cell_length_b [9.4589]
_cell_length_c [5.2937]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.5713]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ZnCu(SiO3)2]
_chemical_formula_sum '[Zn4 Cu4 Si8 O24]'
_cell_volume [464.9214]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0000 0.2381 0.2500 1
Si Si1 8 0.2027 0.4144 0.7461 1
Cu Cu2 4 0.0000 0.1084 0.7500 1
O O3 8 0.1189 0.0929 0.1312 1
O O4 8 0.1227 0.2659 0.6275 1
O O5 8 0.1547 0.4704 0.9930 1
] | 0.243 | 0.093 | 0.1246 | 0.0879 |
MP | KRbTi4(PO4)6 | data_[K3Rb3Ti12P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
Ti 1.5400 1.4000 0.8517
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [8.4552]
_cell_length_b [8.4552]
_cell_length_c [23.6106]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [KRbTi4(PO4)6]
_chemical_formula_sum '[K3 Rb3 Ti12 P18 O72]'
_cell_volume [1461.7767]
_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
[
Rb Rb0 3 -0.0000 0.0000 0.5000 1
K K1 3 0.0000 0.0000 0.0000 1
Ti Ti2 6 0.0000 0.0000 0.1502 1
Ti Ti3 6 0.0000 0.0000 0.3497 1
P P4 18 0.0002 0.7190 0.7499 1
O O5 18 0.0304 0.1988 0.9002 1
O O6 18 0.0306 0.8312 0.3997 1
O O7 18 0.0588 0.2106 0.1984 1
O O8 18 0.0592 0.8487 0.6984 1
] | 2.575 | 0.001 | 0.5124 | 0.0024 |
MP | CaTlF3 | data_[Ca2Tl2F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Tl 1.6200 1.9000 1.3325
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [6.3814]
_cell_length_b [6.3773]
_cell_length_c [4.5086]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1032]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CaTlF3]
_chemical_formula_sum '[Ca2 Tl2 F6]'
_cell_volume [183.4818]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0009 0.5000 0.4874 1
Tl Tl1 2 0.0082 0.0000 0.9939 1
F F2 4 0.2495 0.2490 0.4831 1
F F3 2 0.4885 0.0000 0.9869 1
] | 4.457 | 0.018 | 0.6445 | 0.0243 |
MP | NaNb3O8 | data_[Na4Nb12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [7.4824]
_cell_length_b [10.4212]
_cell_length_c [7.1814]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [NaNb3O8]
_chemical_formula_sum '[Na4 Nb12 O32]'
_cell_volume [559.9677]
_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 0.2500 1
Nb Nb1 8 0.2451 0.2365 0.5000 1
Nb Nb2 4 0.0000 0.5000 0.2500 1
O O3 16 0.1983 0.3613 0.2999 1
O O4 8 0.0180 0.1646 0.5000 1
O O5 8 0.1044 0.4218 0.0000 1
] | 2.245 | 0.023 | 0.481 | 0.0295 |
MP | Li3Mn(PO4)2 | data_[Li24Mn8P16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.6679]
_cell_length_b [9.9025]
_cell_length_c [16.3924]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.9587]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li3Mn(PO4)2]
_chemical_formula_sum '[Li24 Mn8 P16 O64]'
_cell_volume [1265.0662]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0192 0.5996 0.4467 1
Li Li1 4 0.0396 0.1150 0.7553 1
Li Li2 4 0.2525 0.5886 0.9992 1
Li Li3 4 0.2814 0.0781 0.9908 1
Li Li4 4 0.3945 0.0960 0.8024 1
Li Li5 4 0.4080 0.1226 0.2247 1
Mn Mn6 4 0.0218 0.6420 0.1123 1
Mn Mn7 4 0.4471 0.6209 0.8641 1
P P8 4 0.1724 0.1547 0.6001 1
P P9 4 0.2164 0.6407 0.6415 1
P P10 4 0.2588 0.6375 0.3422 1
P P11 4 0.3611 0.1695 0.4108 1
O O12 4 0.0199 0.0577 0.5821 1
O O13 4 0.0551 0.6591 0.6591 1
O O14 4 0.1128 0.2436 0.0207 1
O O15 4 0.1364 0.5683 0.2516 1
O O16 4 0.1836 0.5272 0.5729 1
O O17 4 0.2017 0.0898 0.4054 1
O O18 4 0.2180 0.5884 0.4187 1
O O19 4 0.2287 0.7033 0.8344 1
O O20 4 0.2293 0.7134 0.1061 1
O O21 4 0.2341 0.2262 0.6922 1
O O22 4 0.3196 0.0640 0.5996 1
O O23 4 0.3211 0.1806 0.8891 1
O O24 4 0.3894 0.6087 0.7267 1
O O25 4 0.4145 0.0959 0.3448 1
O O26 4 0.4475 0.6145 0.3557 1
O O27 4 0.4883 0.6492 0.9918 1
] | 1.174 | 0.056 | 0.3448 | 0.0594 |
MP | LiCoH24C8(N2O3)4 | data_[Li1Co1H24C8N8O12]
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
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [9.0666]
_cell_length_b [9.0666]
_cell_length_c [7.1864]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [LiCoH24C8(N2O3)4]
_chemical_formula_sum '[Li1 Co1 H24 C8 N8 O12]'
_cell_volume [511.5994]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0000 0.0000 0.5000 1
Co Co1 1 0.0000 0.0000 0.0000 1
H H2 12 0.0895 0.4452 0.6589 1
H H3 6 0.1543 0.5771 0.8625 1
H H4 6 0.2672 0.7328 0.3823 1
C C5 6 0.1530 0.5765 0.7104 1
C C6 2 0.3333 0.6667 0.4316 1
N N7 6 0.1065 0.2131 0.1508 1
N N8 2 0.3333 0.6667 0.6407 1
O O9 6 0.1057 0.2115 0.3257 1
O O10 6 0.1759 0.3518 0.0679 1
] | 2.728 | 0.513 | 0.5258 | 0.3008 |
MP | Li4CoTeO6 | data_[Li8Co2Te2O12]
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
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [5.2632]
_cell_length_b [9.0298]
_cell_length_c [5.2275]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.6301]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li4CoTeO6]
_chemical_formula_sum '[Li8 Co2 Te2 O12]'
_cell_volume [232.5108]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.1698 0.5000 1
Li Li1 2 0.0000 0.5016 0.5000 1
Li Li2 2 0.0000 0.6661 0.0000 1
Li Li3 2 0.0000 0.8287 0.5000 1
Co Co4 2 0.0000 0.3343 0.0000 1
Te Te5 2 0.0000 0.0002 0.0000 1
O O6 4 0.2247 0.1556 0.2358 1
O O7 4 0.2288 0.9965 0.7759 1
O O8 4 0.2360 0.8475 0.2338 1
] | 2.369 | 0.0 | 0.4932 | 0.0 |
MP | BaAs2Xe5F22 | data_[Ba4As8Xe20F88]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
As 2.1800 1.1500 0.6600
Xe 2.6000 2.16 0.6200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [12.0320]
_cell_length_b [14.2081]
_cell_length_c [14.2119]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [BaAs2Xe5F22]
_chemical_formula_sum '[Ba4 As8 Xe20 F88]'
_cell_volume [2429.5447]
_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 0.0000 0.0000 0.0000 1
As As1 8 0.2500 0.0000 0.2500 1
Xe Xe2 8 0.0000 0.2500 0.2500 1
Xe Xe3 8 0.2500 0.2500 0.0000 1
Xe Xe4 4 0.0000 0.0000 0.5000 1
F F5 32 0.1875 0.0885 0.6794 1
F F6 16 0.0000 0.1776 0.1227 1
F F7 16 0.1300 0.0000 0.8245 1
F F8 16 0.1883 0.1132 0.0000 1
F F9 8 0.0000 0.1464 0.5000 1
] | 2.601 | 0.0 | 0.5147 | 0.0 |
MP | Ti3Fe2P6WO24 | data_[Ti9Fe6P18W3O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
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 [R3]
_cell_length_a [8.7455]
_cell_length_b [8.7455]
_cell_length_c [20.9865]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Ti3Fe2P6WO24]
_chemical_formula_sum '[Ti9 Fe6 P18 W3 O72]'
_cell_volume [1390.0757]
_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 0.3552 1
Ti Ti1 3 0.0000 0.0000 0.6449 1
Ti Ti2 3 0.0000 0.0000 0.8561 1
Fe Fe3 3 0.0000 0.0000 0.5012 1
Fe Fe4 3 0.0000 0.0000 0.9979 1
P P5 9 0.0003 0.2972 0.2509 1
P P6 9 0.0458 0.6733 0.4162 1
W W7 3 0.0000 0.0000 0.1397 1
O O8 9 0.0038 0.1925 0.3102 1
O O9 9 0.0039 0.8103 0.8102 1
O O10 9 0.0175 0.1832 0.9249 1
O O11 9 0.0248 0.8393 0.4242 1
O O12 9 0.1265 0.4589 0.8562 1
O O13 9 0.1556 0.6844 0.3574 1
O O14 9 0.1581 0.6860 0.7379 1
O O15 9 0.1659 0.4871 0.2468 1
] | 0.073 | 0.035 | 0.0506 | 0.0411 |
MP | HfTl2PbSe4 | data_[Hf4Tl8Pb4Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Tl 1.6200 1.9000 1.3325
Pb 2.3300 1.8000 1.1225
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.1373]
_cell_length_b [8.5949]
_cell_length_c [7.1119]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0375]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [HfTl2PbSe4]
_chemical_formula_sum '[Hf4 Tl8 Pb4 Se16]'
_cell_volume [932.4633]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 4 0.0000 0.1238 0.2500 1
Tl Tl1 8 0.2482 0.3738 0.2294 1
Pb Pb2 4 0.0000 0.3767 0.7500 1
Se Se3 8 0.0973 0.1016 0.0039 1
Se Se4 8 0.1074 0.3406 0.4645 1
] | 0.633 | 0.0 | 0.2387 | 0.0 |
MP | K5NaCe2(SO4)6 | data_[K10Na2Ce4S12O48]
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
Ce 1.1200 1.8500 1.0800
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.3447]
_cell_length_b [16.5419]
_cell_length_c [7.8597]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.0035]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K5NaCe2(SO4)6]
_chemical_formula_sum '[K10 Na2 Ce4 S12 O48]'
_cell_volume [1134.2278]
_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 8 0.2238 0.1552 0.1201 1
K K1 2 0.0000 0.5000 0.5000 1
Na Na2 2 0.0000 0.5000 0.0000 1
Ce Ce3 4 0.0000 0.1434 0.5000 1
S S4 8 0.1267 0.3345 0.3178 1
S S5 4 0.0954 0.0000 0.8034 1
O O6 8 0.0001 0.9254 0.7891 1
O O7 8 0.0182 0.3989 0.2222 1
O O8 8 0.0373 0.2586 0.3119 1
O O9 8 0.2161 0.3592 0.5099 1
O O10 8 0.2432 0.3187 0.2305 1
O O11 4 0.1422 0.0000 0.6391 1
O O12 4 0.2280 0.0000 0.9752 1
] | 0.077 | 0.0 | 0.0527 | 0.0 |
MP | LiSnPO4 | data_[Li8Sn8P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.3908]
_cell_length_b [7.7211]
_cell_length_c [13.5662]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [LiSnPO4]
_chemical_formula_sum '[Li8 Sn8 P8 O32]'
_cell_volume [774.1601]
_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 0.1648 0.1625 0.2306 1
Sn Sn1 8 0.0645 0.6906 0.5498 1
P P2 8 0.0962 0.5992 0.8626 1
O O3 8 0.0202 0.0905 0.3572 1
O O4 8 0.0546 0.2337 0.6097 1
O O5 8 0.1848 0.6331 0.7626 1
O O6 8 0.2326 0.6157 0.9514 1
] | 3.635 | 0.064 | 0.5944 | 0.0659 |
MP | Li2V2OF6 | data_[Li4V4O2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.3208]
_cell_length_b [6.9024]
_cell_length_c [8.4660]
_cell_angle_alpha [70.3935]
_cell_angle_beta [77.3374]
_cell_angle_gamma [85.9110]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2V2OF6]
_chemical_formula_sum '[Li4 V4 O2 F12]'
_cell_volume [285.7754]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.1332 0.0080 0.2661 1
Li Li1 1 0.3309 0.7554 0.8987 1
Li Li2 1 0.6844 0.2542 0.0856 1
Li Li3 1 0.8589 0.9891 0.7446 1
V V4 1 0.1642 0.4829 0.3318 1
V V5 1 0.2698 0.2809 0.8237 1
V V6 1 0.7133 0.7138 0.1966 1
V V7 1 0.8245 0.5224 0.6678 1
O O8 1 0.8311 0.5794 0.4107 1
O O9 1 0.9378 0.3818 0.8772 1
F F10 1 0.0734 0.6205 0.0966 1
F F11 1 0.0797 0.2067 0.3717 1
F F12 1 0.1745 0.0138 0.8173 1
F F13 1 0.2008 0.4132 0.5786 1
F F14 1 0.3349 0.7566 0.2978 1
F F15 1 0.3600 0.1755 0.0561 1
F F16 1 0.4503 0.5593 0.7827 1
F F17 1 0.5470 0.4455 0.2199 1
F F18 1 0.6348 0.8156 0.9637 1
F F19 1 0.6505 0.2413 0.7077 1
F F20 1 0.8286 0.9821 0.1821 1
F F21 1 0.9174 0.8019 0.6231 1
] | 1.635 | 0.055 | 0.4116 | 0.0585 |
MP | CeMgS3 | data_[Ce4Mg4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Mg 1.3100 1.5000 0.8600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.7020]
_cell_length_b [10.9256]
_cell_length_c [6.8221]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.4535]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CeMgS3]
_chemical_formula_sum '[Ce4 Mg4 S12]'
_cell_volume [499.8772]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.1952 0.0000 0.2628 1
Mg Mg1 4 0.0000 0.3261 0.0000 1
S S2 8 0.0960 0.1519 0.8235 1
S S3 4 0.0559 0.5000 0.2848 1
] | 0.402 | 0.261 | 0.1772 | 0.1891 |
MP | BaTeO3 | data_[Ba12Te12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [15.1928]
_cell_length_b [6.2369]
_cell_length_c [12.5164]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaTeO3]
_chemical_formula_sum '[Ba12 Te12 O36]'
_cell_volume [1185.9994]
_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
[
Ba Ba0 4 0.0050 0.2500 0.1364 1
Ba Ba1 4 0.0156 0.7500 0.3724 1
Ba Ba2 4 0.1937 0.2500 0.8579 1
Te Te3 4 0.1379 0.7500 0.0972 1
Te Te4 4 0.1616 0.2500 0.3853 1
Te Te5 4 0.1845 0.7500 0.6524 1
O O6 8 0.1164 0.5231 0.7123 1
O O7 8 0.1171 0.5202 0.0002 1
O O8 8 0.1569 0.0178 0.2876 1
O O9 4 0.0230 0.7500 0.1545 1
O O10 4 0.0434 0.2500 0.4263 1
O O11 4 0.1579 0.7500 0.5050 1
] | 3.256 | 0.009 | 0.5678 | 0.014 |
MP | Ga4GeS4 | data_[Ga32Ge8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [11.6371]
_cell_length_b [11.6371]
_cell_length_c [11.6371]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [Ga4GeS4]
_chemical_formula_sum '[Ga32 Ge8 S32]'
_cell_volume [1575.9396]
_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
[
Ga Ga0 24 0.0376 0.0663 0.2764 1
Ga Ga1 8 0.2227 0.7227 0.7773 1
Ge Ge2 8 0.0999 0.5999 0.9001 1
S S3 24 0.0826 0.2472 0.8368 1
S S4 8 0.0809 0.0809 0.0809 1
] | 1.729 | 0.02 | 0.4235 | 0.0264 |
MP | SiO2 | data_[Si4O8]
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 [Pbcn]
_cell_length_a [4.1141]
_cell_length_b [5.0812]
_cell_length_c [4.5272]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si4 O8]'
_cell_volume [94.6398]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 4 0.0000 0.1523 0.2500 1
O O1 8 0.2309 0.1176 0.5800 1
] | 5.239 | 0.26 | 0.6848 | 0.1886 |
MP | Li2PtO2 | data_[Li4Pt2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.1185]
_cell_length_b [3.8760]
_cell_length_c [9.0475]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Li2PtO2]
_chemical_formula_sum '[Li4 Pt2 O4]'
_cell_volume [109.3581]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.3107 1
Pt Pt1 2 0.0000 0.0000 0.0000 1
O O2 4 0.0000 0.5000 0.3498 1
] | 1.533 | 0.029 | 0.3981 | 0.0354 |
MP | Li2CeSm(MoO4)4 | data_[Li2Ce1Sm1Mo4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ce 1.1200 1.8500 1.0800
Sm 1.1700 1.8500 1.2290
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-4]
_cell_length_a [5.3077]
_cell_length_b [5.3077]
_cell_length_c [11.4254]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [81]
_chemical_formula_structural [Li2CeSm(MoO4)4]
_chemical_formula_sum '[Li2 Ce1 Sm1 Mo4 O16]'
_cell_volume [321.8763]
_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 0.0000 0.5000 0.7503 1
Ce Ce1 1 0.0000 0.0000 0.5000 1
Sm Sm2 1 0.5000 0.5000 0.0000 1
Mo Mo3 2 0.0000 0.5000 0.2459 1
Mo Mo4 1 0.0000 0.0000 0.0000 1
Mo Mo5 1 0.5000 0.5000 0.5000 1
O O6 4 0.1430 0.2588 0.3351 1
O O7 4 0.1548 0.7565 0.9159 1
O O8 4 0.2476 0.6476 0.1610 1
O O9 4 0.2514 0.3539 0.5841 1
] | 0.139 | 0.053 | 0.0826 | 0.0569 |
MP | CsCa10(PO4)7 | data_[Cs6Ca60P42O168]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ca 1.0000 1.8000 1.1400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [10.6844]
_cell_length_b [10.6844]
_cell_length_c [37.4941]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [CsCa10(PO4)7]
_chemical_formula_sum '[Cs6 Ca60 P42 O168]'
_cell_volume [3706.7217]
_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
[
Cs Cs0 6 0.0000 0.0000 0.3337 1
Ca Ca1 18 0.0576 0.5134 0.6123 1
Ca Ca2 18 0.1907 0.3931 0.2484 1
Ca Ca3 18 0.1930 0.7845 0.8539 1
Ca Ca4 6 0.0000 0.0000 0.0132 1
P P5 18 0.0125 0.4871 0.8140 1
P P6 18 0.1539 0.8099 0.5455 1
P P7 6 0.0000 0.0000 0.2442 1
O O8 18 0.0061 0.2763 0.3976 1
O O9 18 0.0265 0.2438 0.6306 1
O O10 18 0.0355 0.5058 0.8550 1
O O11 18 0.0732 0.3889 0.8015 1
O O12 18 0.0871 0.1808 0.0561 1
O O13 18 0.1122 0.4261 0.5577 1
O O14 18 0.1409 0.7811 0.5050 1
O O15 18 0.1453 0.0137 0.2571 1
O O16 18 0.1824 0.0784 0.4703 1
O O17 6 0.0000 0.0000 0.2025 1
] | 5.203 | 0.0 | 0.6831 | 0.0 |
MP | Cs3ZnBr5 | data_[Cs12Zn4Br20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Zn 1.6500 1.3500 0.8800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [9.9358]
_cell_length_b [9.9358]
_cell_length_c [15.4689]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Cs3ZnBr5]
_chemical_formula_sum '[Cs12 Zn4 Br20]'
_cell_volume [1527.1002]
_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 0.1647 0.6647 0.0000 1
Cs Cs1 4 0.0000 0.0000 0.2500 1
Zn Zn2 4 0.0000 0.5000 0.2500 1
Br Br3 16 0.1389 0.3611 0.1561 1
Br Br4 4 0.0000 0.0000 0.0000 1
] | 3.644 | 0.001 | 0.595 | 0.0024 |
MP | Li3GaN2 | data_[Li48Ga16N32]
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
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Ia-3]
_cell_length_a [9.6754]
_cell_length_b [9.6754]
_cell_length_c [9.6754]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [206]
_chemical_formula_structural [Li3GaN2]
_chemical_formula_sum '[Li48 Ga16 N32]'
_cell_volume [905.7518]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 48 0.1035 0.3645 0.3724 1
Ga Ga1 16 0.1321 0.1321 0.1321 1
N N2 24 0.0000 0.2500 0.0228 1
N N3 8 0.2500 0.2500 0.2500 1
] | 2.739 | 0.0 | 0.5268 | 0.0 |
MP | CsLa(NbBr3)6 | data_[Cs2La2Nb12Br36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
La 1.1000 1.9500 1.1720
Nb 1.6000 1.4500 0.8200
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [10.0333]
_cell_length_b [10.0333]
_cell_length_c [18.7465]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [CsLa(NbBr3)6]
_chemical_formula_sum '[Cs2 La2 Nb12 Br36]'
_cell_volume [1634.3116]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.3333 0.6667 0.7500 1
La La1 2 0.3333 0.6667 0.2500 1
Nb Nb2 12 0.0373 0.1862 0.4357 1
Br Br3 12 0.0451 0.2291 0.6579 1
Br Br4 12 0.0778 0.4404 0.3420 1
Br Br5 12 0.1386 0.4116 0.9995 1
] | 0.981 | 0.0 | 0.3114 | 0.0 |
MP | Li2HIO | data_[Li8H4I4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
H 2.2000 0.2500 0.0000
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.4919]
_cell_length_b [5.6514]
_cell_length_c [6.6746]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Li2HIO]
_chemical_formula_sum '[Li8 H4 I4 O4]'
_cell_volume [395.7586]
_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 0.1107 0.5002 0.4392 1
H H1 4 0.0442 0.2500 0.7258 1
I I2 4 0.1747 0.2500 0.0840 1
O O3 4 0.0188 0.2500 0.5840 1
] | 4.324 | 0.0 | 0.637 | 0.0 |
MP | TeC2Se2(BrN2)2 | data_[Te2C4Se4Br4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
C 2.5500 0.7000 0.3000
Se 2.5500 1.1500 1.0133
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.2782]
_cell_length_b [7.3538]
_cell_length_c [11.3010]
_cell_angle_alpha [105.0587]
_cell_angle_beta [91.4240]
_cell_angle_gamma [91.1451]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TeC2Se2(BrN2)2]
_chemical_formula_sum '[Te2 C4 Se4 Br4 N8]'
_cell_volume [583.6829]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 2 0.1713 0.0822 0.1088 1
Se Se1 2 0.0168 0.6150 0.7438 1
Se Se2 2 0.0626 0.0635 0.3214 1
C C3 2 0.3133 0.1853 0.8177 1
C C4 2 0.3171 0.5503 0.3302 1
Br Br5 2 0.2730 0.2035 0.4831 1
Br Br6 2 0.3093 0.7516 0.9885 1
N N7 2 0.1400 0.5577 0.3461 1
N N8 2 0.1823 0.2594 0.8775 1
N N9 2 0.4415 0.1046 0.7570 1
N N10 2 0.4801 0.5546 0.3262 1
] | 0.033 | 0.61 | 0.0272 | 0.3364 |
MP | Na4Cu(AsO4)2 | data_[Na4Cu1As2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cu 1.9000 1.3500 0.8200
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.9475]
_cell_length_b [5.9784]
_cell_length_c [7.0572]
_cell_angle_alpha [98.3997]
_cell_angle_beta [90.9117]
_cell_angle_gamma [105.9727]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na4Cu(AsO4)2]
_chemical_formula_sum '[Na4 Cu1 As2 O8]'
_cell_volume [198.1808]
_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 2 0.1614 0.2612 0.5749 1
Na Na1 2 0.2882 0.5745 0.1682 1
Cu Cu2 1 0.0000 0.0000 0.0000 1
As As3 2 0.3981 0.8038 0.7352 1
O O4 2 0.2347 0.5687 0.8453 1
O O5 2 0.2360 0.1448 0.2387 1
O O6 2 0.3128 0.7242 0.4943 1
O O7 2 0.3164 0.0616 0.8311 1
] | 0.7 | 0.016 | 0.2543 | 0.0221 |
MP | K2NaS2ClO6 | data_[K8Na4S8Cl4O24]
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
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/n]
_cell_length_a [12.3222]
_cell_length_b [12.3222]
_cell_length_c [5.6707]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [85]
_chemical_formula_structural [K2NaS2ClO6]
_chemical_formula_sum '[K8 Na4 S8 Cl4 O24]'
_cell_volume [861.0279]
_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 0.0554 0.2502 0.4826 1
Na Na1 2 0.0000 0.0000 0.0000 1
Na Na2 2 0.0000 0.5000 0.0528 1
S S3 8 0.1623 0.7591 0.9755 1
Cl Cl4 2 0.0000 0.0000 0.5000 1
Cl Cl5 2 0.0000 0.5000 0.5615 1
O O6 8 0.1130 0.6700 0.1114 1
O O7 8 0.1325 0.1396 0.9282 1
O O8 8 0.1472 0.7505 0.7189 1
] | 5.159 | 0.012 | 0.681 | 0.0176 |
MP | CsMn2N3 | data_[Cs8Mn16N24]
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
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.9489]
_cell_length_b [13.4299]
_cell_length_c [9.6698]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.5503]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CsMn2N3]
_chemical_formula_sum '[Cs8 Mn16 N24]'
_cell_volume [1039.5899]
_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
[
Cs Cs0 4 0.0000 0.2871 0.7500 1
Cs Cs1 4 0.0000 0.3654 0.2500 1
Mn Mn2 8 0.1245 0.0459 0.0795 1
Mn Mn3 8 0.1357 0.0010 0.3482 1
N N4 8 0.0942 0.0783 0.4790 1
N N5 8 0.1883 0.1097 0.9532 1
N N6 8 0.2288 0.4594 0.7257 1
] | 0.036 | 0.0 | 0.0291 | 0.0 |
MP | Tb2AlFeO6 | data_[Tb4Al2Fe2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Al 1.6100 1.2500 0.6750
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.2597]
_cell_length_b [5.4507]
_cell_length_c [9.1553]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.1749]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Tb2AlFeO6]
_chemical_formula_sum '[Tb4 Al2 Fe2 O12]'
_cell_volume [214.5466]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.2645 0.0611 0.2499 1
Al Al1 2 0.5000 0.0000 0.0000 1
Fe Fe2 2 0.0000 0.0000 0.5000 1
O O3 4 0.1626 0.0245 0.7537 1
O O4 4 0.2505 0.6994 0.5459 1
O O5 4 0.3514 0.2065 0.5484 1
] | 2.491 | 0.018 | 0.5047 | 0.0243 |
MP | Na2CuSbS3 | data_[Na8Cu4Sb4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cu 1.9000 1.3500 0.8200
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8672]
_cell_length_b [17.2454]
_cell_length_c [7.0334]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.0036]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2CuSbS3]
_chemical_formula_sum '[Na8 Cu4 Sb4 S12]'
_cell_volume [634.0676]
_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 0.1538 0.0384 0.3097 1
Na Na1 4 0.4353 0.1133 0.8824 1
Cu Cu2 4 0.1188 0.2123 0.1004 1
Sb Sb3 4 0.2549 0.6739 0.9817 1
S S4 4 0.0752 0.6128 0.6266 1
S S5 4 0.2904 0.1959 0.4601 1
S S6 4 0.3420 0.5569 0.1949 1
] | 1.242 | 0.0 | 0.3557 | 0.0 |
MP | RbC | data_[Rb8C8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.4749]
_cell_length_b [4.8006]
_cell_length_c [9.8547]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [RbC]
_chemical_formula_sum '[Rb8 C8]'
_cell_volume [448.2522]
_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
[
Rb Rb0 4 0.0129 0.7500 0.6685 1
Rb Rb1 4 0.1608 0.7500 0.0723 1
C C2 4 0.1687 0.2500 0.8533 1
C C3 4 0.2106 0.7500 0.4093 1
] | 3.527 | 0.338 | 0.587 | 0.2269 |
MP | Na2GaAgCl6 | data_[Na8Ga4Ag4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ga 1.8100 1.3000 0.7600
Ag 1.9300 1.6000 1.0867
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.1167]
_cell_length_b [10.1167]
_cell_length_c [10.1167]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Na2GaAgCl6]
_chemical_formula_sum '[Na8 Ga4 Ag4 Cl24]'
_cell_volume [1035.4171]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.2500 0.2500 0.2500 1
Ga Ga1 4 0.0000 0.0000 0.0000 1
Ag Ag2 4 0.0000 0.0000 0.5000 1
Cl Cl3 24 0.0000 0.0000 0.2363 1
] | 1.161 | 0.166 | 0.3427 | 0.136 |
MP | CsY10(C2I9)2 | data_[Cs1Y10C4I18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Y 1.2200 1.8000 1.0400
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [11.3291]
_cell_length_b [11.3846]
_cell_length_c [11.5027]
_cell_angle_alpha [66.7353]
_cell_angle_beta [87.1882]
_cell_angle_gamma [60.6703]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CsY10(C2I9)2]
_chemical_formula_sum '[Cs1 Y10 C4 I18]'
_cell_volume [1168.7651]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 1 0.5000 0.0000 0.5000 1
Y Y1 2 0.0350 0.0377 0.6763 1
Y Y2 2 0.0926 0.6069 0.2920 1
Y Y3 2 0.1062 0.0559 0.0007 1
Y Y4 2 0.2775 0.6469 0.0153 1
Y Y5 2 0.3247 0.7236 0.2898 1
C C6 2 0.0771 0.8547 0.1971 1
C C7 2 0.1517 0.7797 0.1213 1
I I8 2 0.0227 0.7546 0.8294 1
I I9 2 0.0672 0.2994 0.4970 1
I I10 2 0.1660 0.3122 0.8465 1
I I11 2 0.2250 0.8558 0.5011 1
I I12 2 0.2620 0.3747 0.1827 1
I I13 2 0.3189 0.9045 0.8295 1
I I14 2 0.3583 0.4325 0.5011 1
I I15 2 0.3878 0.9606 0.1587 1
I I16 2 0.4468 0.4709 0.8315 1
] | 0.217 | 0.0 | 0.1148 | 0.0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.