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 | Na7Al3O8 | data_[Na14Al6O16]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.9186]
_cell_length_b [8.0363]
_cell_length_c [11.4094]
_cell_angle_alpha [69.4578]
_cell_angle_beta [89.7738]
_cell_angle_gamma [71.0882]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na7Al3O8]
_chemical_formula_sum '[Na14 Al6 O16]'
_cell_volume [477.0315]
_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 0.1514 0.0997 0.6672 1
Na Na1 2 0.2552 0.5094 0.9436 1
Na Na2 2 0.2766 0.4830 0.4476 1
Na Na3 2 0.3407 0.9021 0.9485 1
Na Na4 2 0.3716 0.9124 0.4441 1
Na Na5 2 0.4469 0.3073 0.7620 1
Na Na6 2 0.4713 0.2924 0.2705 1
Al Al7 2 0.0412 0.6758 0.6455 1
Al Al8 2 0.0693 0.7001 0.1359 1
Al Al9 2 0.1653 0.0939 0.1593 1
O O10 2 0.0211 0.4428 0.7281 1
O O11 2 0.0497 0.7843 0.7601 1
O O12 2 0.0684 0.9032 0.1657 1
O O13 2 0.1537 0.2326 0.9951 1
O O14 2 0.2211 0.2001 0.4643 1
O O15 2 0.3199 0.6328 0.5825 1
O O16 2 0.3607 0.5951 0.1041 1
O O17 2 0.4642 0.0098 0.2307 1
] | 2.798 | 0.0 | 0.5318 | 0.0 |
MP | K3Ag2(PO4)5 | data_[K6Ag4P10O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.3547]
_cell_length_b [10.5233]
_cell_length_c [13.9783]
_cell_angle_alpha [77.9520]
_cell_angle_beta [87.5687]
_cell_angle_gamma [75.3553]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K3Ag2(PO4)5]
_chemical_formula_sum '[K6 Ag4 P10 O40]'
_cell_volume [1023.5978]
_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 0.2767 0.1930 0.4812 1
K K1 2 0.3424 0.6282 0.7504 1
K K2 2 0.3955 0.9530 0.8959 1
Ag Ag3 2 0.2048 0.8387 0.1531 1
Ag Ag4 2 0.2988 0.5387 0.0545 1
P P5 2 0.0611 0.1964 0.0440 1
P P6 2 0.1647 0.2801 0.7258 1
P P7 2 0.1875 0.5039 0.2898 1
P P8 2 0.1996 0.2630 0.2188 1
P P9 2 0.3191 0.3262 0.9034 1
O O10 2 0.0073 0.5996 0.3304 1
O O11 2 0.0380 0.2610 0.1412 1
O O12 2 0.0843 0.4069 0.2459 1
O O13 2 0.0962 0.1724 0.7960 1
O O14 2 0.1334 0.3099 0.9653 1
O O15 2 0.1366 0.7945 0.9879 1
O O16 2 0.1741 0.9393 0.6719 1
O O17 2 0.2050 0.1542 0.3070 1
O O18 2 0.2069 0.0651 0.0606 1
O O19 2 0.2266 0.7187 0.4848 1
O O20 2 0.2452 0.3673 0.7913 1
O O21 2 0.2525 0.9142 0.5948 1
O O22 2 0.2715 0.5869 0.2059 1
O O23 2 0.2770 0.8694 0.2844 1
O O24 2 0.2921 0.6093 0.5390 1
O O25 2 0.3013 0.2432 0.6491 1
O O26 2 0.3145 0.4219 0.3728 1
O O27 2 0.3575 0.4552 0.9190 1
O O28 2 0.3780 0.2795 0.1659 1
O O29 2 0.4706 0.1979 0.9205 1
] | 0.121 | 0.343 | 0.0744 | 0.2292 |
MP | K3BiO4 | data_[K6Bi2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.5566]
_cell_length_b [6.7231]
_cell_length_c [7.8329]
_cell_angle_alpha [101.4082]
_cell_angle_beta [97.1322]
_cell_angle_gamma [105.8395]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K3BiO4]
_chemical_formula_sum '[K6 Bi2 O8]'
_cell_volume [319.7427]
_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 0.1627 0.7660 0.1690 1
K K1 2 0.3314 0.2221 0.0225 1
K K2 2 0.3518 0.2257 0.5341 1
Bi Bi3 2 0.1534 0.6986 0.6856 1
O O4 2 0.0192 0.0999 0.2300 1
O O5 2 0.1828 0.5527 0.4254 1
O O6 2 0.2361 0.5257 0.8579 1
O O7 2 0.4459 0.9392 0.7270 1
] | 1.139 | 0.0 | 0.3391 | 0.0 |
MP | Mg3B7BrO13 | data_[Mg24B56Br8O104]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [F-43c]
_cell_length_a [12.1932]
_cell_length_b [12.1932]
_cell_length_c [12.1932]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [219]
_chemical_formula_structural [Mg3B7BrO13]
_chemical_formula_sum '[Mg24 B56 Br8 O104]'
_cell_volume [1812.8071]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 24 0.0000 0.2500 0.2500 1
B B1 32 0.0804 0.0804 0.4196 1
B B2 24 0.0000 0.0000 0.2500 1
Br Br3 8 0.2500 0.2500 0.2500 1
O O4 96 0.0205 0.0975 0.3191 1
O O5 8 0.0000 0.0000 0.0000 1
] | 5.946 | 0.0 | 0.7168 | 0.0 |
MP | Co2OF3 | data_[Co16O8F24]
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 [Cmcm]
_cell_length_a [6.8324]
_cell_length_b [6.4393]
_cell_length_c [12.6874]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Co2OF3]
_chemical_formula_sum '[Co16 O8 F24]'
_cell_volume [558.1935]
_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
[
Co Co0 8 0.0000 0.0250 0.1245 1
Co Co1 4 0.0000 0.4798 0.2500 1
Co Co2 4 0.0000 0.5000 0.0000 1
O O3 8 0.0000 0.3015 0.1224 1
F F4 8 0.0000 0.2873 0.6259 1
F F5 8 0.1950 0.0000 0.0000 1
F F6 8 0.1951 0.0049 0.2500 1
] | 0.634 | 0.075 | 0.239 | 0.0745 |
MP | Y3CuGeSe7 | data_[Y6Cu2Ge2Se14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Cu 1.9000 1.3500 0.8200
Ge 2.0100 1.2500 0.7700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [10.3417]
_cell_length_b [10.3417]
_cell_length_c [6.1521]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Y3CuGeSe7]
_chemical_formula_sum '[Y6 Cu2 Ge2 Se14]'
_cell_volume [569.8247]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 6 0.1367 0.3562 0.7513 1
Cu Cu1 2 0.0000 0.0000 0.1923 1
Ge Ge2 2 0.3333 0.6667 0.3342 1
Se Se3 6 0.0929 0.5746 0.5006 1
Se Se4 6 0.1037 0.2625 0.2100 1
Se Se5 2 0.3333 0.6667 0.9490 1
] | 1.118 | 0.014 | 0.3355 | 0.0199 |
MP | Cd(CoO2)2 | data_[Cd2Co4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.8005]
_cell_length_b [5.8614]
_cell_length_c [6.3199]
_cell_angle_alpha [116.4633]
_cell_angle_beta [116.8381]
_cell_angle_gamma [90.7540]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cd(CoO2)2]
_chemical_formula_sum '[Cd2 Co4 O8]'
_cell_volume [165.3400]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 2 0.1294 0.3855 0.2537 1
Co Co1 1 0.0000 0.0000 0.5000 1
Co Co2 1 0.5000 0.0000 0.0000 1
Co Co3 1 0.5000 0.0000 0.5000 1
Co Co4 1 0.5000 0.5000 0.0000 1
O O5 2 0.2525 0.2404 0.9537 1
O O6 2 0.2707 0.2298 0.5364 1
O O7 2 0.2791 0.8120 0.5594 1
O O8 2 0.3012 0.7590 0.0292 1
] | 0.364 | 0.084 | 0.1656 | 0.0813 |
MP | LiBH2 | data_[Li4B4H8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.2170]
_cell_length_b [3.0351]
_cell_length_c [5.6222]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiBH2]
_chemical_formula_sum '[Li4 B4 H8]'
_cell_volume [140.2127]
_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 0.2382 0.2500 0.1498 1
B B1 4 0.0444 0.7500 0.9223 1
H H2 4 0.0132 0.2500 0.2797 1
H H3 4 0.0895 0.2500 0.9327 1
] | 1.336 | 0.541 | 0.3701 | 0.3114 |
MP | Si3NiP4 | data_[Si6Ni2P8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [5.2034]
_cell_length_b [5.2034]
_cell_length_c [10.4296]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Si3NiP4]
_chemical_formula_sum '[Si6 Ni2 P8]'
_cell_volume [282.3872]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 4 0.0000 0.5000 0.2500 1
Si Si1 2 0.0000 0.0000 0.5000 1
Ni Ni2 2 0.0000 0.0000 0.0000 1
P P3 8 0.2418 0.2418 0.1187 1
] | 0.337 | 0.0 | 0.157 | 0.0 |
MP | TiZn(BiO3)2 | data_[Ti1Zn1Bi2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Zn 1.6500 1.3500 0.8800
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [5.3008]
_cell_length_b [5.3008]
_cell_length_c [4.9954]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [TiZn(BiO3)2]
_chemical_formula_sum '[Ti1 Zn1 Bi2 O6]'
_cell_volume [140.3623]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 1 0.5000 0.5000 0.4141 1
Zn Zn1 1 0.0000 0.0000 0.4471 1
Bi Bi2 2 0.0000 0.5000 0.9999 1
O O3 4 0.2571 0.2571 0.2728 1
O O4 1 0.0000 0.0000 0.8292 1
O O5 1 0.5000 0.5000 0.7716 1
] | 1.936 | 0.063 | 0.448 | 0.0651 |
MP | CuH4Pb2(ClO2)2 | data_[Cu1H4Pb2Cl2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
Pb 2.3300 1.8000 1.1225
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [5.9663]
_cell_length_b [5.9663]
_cell_length_c [5.5625]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [CuH4Pb2(ClO2)2]
_chemical_formula_sum '[Cu1 H4 Pb2 Cl2 O4]'
_cell_volume [198.0058]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 1 0.0000 0.0000 0.0256 1
H H1 4 0.2932 0.2932 0.1210 1
Pb Pb2 2 0.0000 0.5000 0.7300 1
Cl Cl3 1 0.0000 0.0000 0.4902 1
Cl Cl4 1 0.5000 0.5000 0.4185 1
O O5 4 0.2336 0.2336 0.9683 1
] | 0.176 | 0.018 | 0.0985 | 0.0243 |
MP | V2P5O16 | data_[V4P10O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [5.1352]
_cell_length_b [6.8178]
_cell_length_c [19.0725]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9036]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [V2P5O16]
_chemical_formula_sum '[V4 P10 O32]'
_cell_volume [667.6562]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.2510 0.1814 0.4065 1
P P1 4 0.2454 0.1253 0.5761 1
P P2 4 0.2534 0.4641 0.1309 1
P P3 2 0.0000 0.2743 0.2500 1
O O4 4 0.0274 0.0387 0.9243 1
O O5 4 0.0476 0.3679 0.0855 1
O O6 4 0.1512 0.1594 0.3040 1
O O7 4 0.1976 0.4226 0.2125 1
O O8 4 0.2261 0.3046 0.6315 1
O O9 4 0.3208 0.2134 0.5055 1
O O10 4 0.4525 0.0104 0.1073 1
O O11 4 0.4670 0.4141 0.3836 1
] | 0.199 | 0.005 | 0.1078 | 0.0088 |
MP | CsH2SNO3 | data_[Cs4H8S4N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.7022]
_cell_length_b [6.7886]
_cell_length_c [8.6861]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsH2SNO3]
_chemical_formula_sum '[Cs4 H8 S4 N4 O12]'
_cell_volume [513.1438]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.1088 0.2500 0.4002 1
H H1 8 0.0023 0.1304 0.0318 1
S S2 4 0.1553 0.2500 0.8440 1
N N3 4 0.0028 0.7500 0.0400 1
O O4 8 0.1380 0.0677 0.7546 1
O O5 4 0.2068 0.7500 0.4419 1
] | 4.863 | 0.089 | 0.6662 | 0.0849 |
MP | Ba3SnS5 | data_[Ba12Sn4S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [8.5666]
_cell_length_b [8.5666]
_cell_length_c [14.5459]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Ba3SnS5]
_chemical_formula_sum '[Ba12 Sn4 S20]'
_cell_volume [1067.4762]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.1639 0.6639 0.0000 1
Ba Ba1 4 0.0000 0.0000 0.2500 1
Sn Sn2 4 0.0000 0.5000 0.2500 1
S S3 16 0.1522 0.3478 0.8534 1
S S4 4 0.0000 0.0000 0.0000 1
] | 1.681 | 0.042 | 0.4175 | 0.0474 |
MP | Y7Ta3O18 | data_[Y14Ta6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4353]
_cell_length_b [6.4487]
_cell_length_c [18.8241]
_cell_angle_alpha [89.7610]
_cell_angle_beta [89.9262]
_cell_angle_gamma [70.3179]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Y7Ta3O18]
_chemical_formula_sum '[Y14 Ta6 O36]'
_cell_volume [735.5417]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 2 0.0016 0.5370 0.8999 1
Y Y1 2 0.0017 0.5292 0.2995 1
Y Y2 2 0.4636 0.9983 0.1004 1
Y Y3 2 0.4686 0.9982 0.6994 1
Y Y4 2 0.4989 0.4970 0.6059 1
Y Y5 2 0.4994 0.4973 0.1984 1
Y Y6 1 0.5000 0.0000 0.5000 1
Y Y7 1 0.5000 0.5000 0.0000 1
Ta Ta8 2 0.0006 0.0023 0.7960 1
Ta Ta9 2 0.0032 0.0023 0.5887 1
Ta Ta10 1 0.0000 0.0000 0.0000 1
Ta Ta11 1 0.0000 0.5000 0.5000 1
O O12 2 0.0551 0.0615 0.6940 1
O O13 2 0.0629 0.6769 0.6059 1
O O14 2 0.0644 0.0624 0.1012 1
O O15 2 0.0673 0.6783 0.1882 1
O O16 2 0.0728 0.6769 0.0126 1
O O17 2 0.0791 0.6774 0.7878 1
O O18 2 0.0913 0.6393 0.4074 1
O O19 2 0.0933 0.1325 0.5001 1
O O20 2 0.3217 0.9101 0.3944 1
O O21 2 0.3224 0.9254 0.2136 1
O O22 2 0.3225 0.9346 0.8102 1
O O23 2 0.3229 0.9280 0.9871 1
O O24 2 0.3299 0.3883 0.5085 1
O O25 2 0.3467 0.8854 0.5945 1
O O26 2 0.3623 0.3613 0.1008 1
O O27 2 0.3630 0.3628 0.6989 1
O O28 2 0.3702 0.3695 0.2953 1
O O29 2 0.3726 0.3714 0.9007 1
] | 2.933 | 0.034 | 0.5429 | 0.0402 |
MP | Ca3Ta2O8 | data_[Ca12Ta8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [6.8615]
_cell_length_b [12.7261]
_cell_length_c [9.3073]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Ca3Ta2O8]
_chemical_formula_sum '[Ca12 Ta8 O32]'
_cell_volume [812.7134]
_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 0.2500 0.1406 0.7500 1
Ca Ca1 4 0.0000 0.0000 0.0000 1
Ta Ta2 8 0.0000 0.1163 0.3817 1
O O3 16 0.2213 0.1148 0.4979 1
O O4 8 0.0000 0.0006 0.7484 1
O O5 8 0.0000 0.2429 0.2789 1
] | 4.521 | 0.05 | 0.648 | 0.0544 |
MP | Ba3SrY2(SbO6)2 | data_[Ba3Sr1Y2Sb2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
Y 1.2200 1.8000 1.0400
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.0003]
_cell_length_b [6.0043]
_cell_length_c [10.3878]
_cell_angle_alpha [73.2836]
_cell_angle_beta [73.2156]
_cell_angle_gamma [60.0271]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ba3SrY2(SbO6)2]
_chemical_formula_sum '[Ba3 Sr1 Y2 Sb2 O12]'
_cell_volume [305.7126]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.1254 0.1256 0.6234 1
Ba Ba1 1 0.3742 0.3751 0.8746 1
Ba Ba2 1 0.6245 0.6244 0.1266 1
Sr Sr3 1 0.8761 0.8748 0.3755 1
Y Y4 1 0.5004 0.5003 0.4987 1
Y Y5 1 0.9995 0.9997 0.0013 1
Sb Sb6 1 0.2491 0.2495 0.2518 1
Sb Sb7 1 0.7509 0.7506 0.7482 1
O O8 1 0.1152 0.6423 0.6405 1
O O9 1 0.1286 0.6069 0.1350 1
O O10 1 0.1620 0.1211 0.1228 1
O O11 1 0.3280 0.3875 0.3788 1
O O12 1 0.3693 0.8947 0.3689 1
O O13 1 0.3860 0.8579 0.8578 1
O O14 1 0.6187 0.1368 0.1479 1
O O15 1 0.6344 0.1035 0.6282 1
O O16 1 0.6667 0.6270 0.6159 1
O O17 1 0.8384 0.8787 0.8777 1
O O18 1 0.8676 0.3949 0.8679 1
O O19 1 0.8848 0.3486 0.3586 1
] | 3.588 | 0.011 | 0.5912 | 0.0164 |
MP | YH2(CO3)2 | data_[Y8H16C16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [7.8460]
_cell_length_b [15.1679]
_cell_length_c [9.6226]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [YH2(CO3)2]
_chemical_formula_sum '[Y8 H16 C16 O48]'
_cell_volume [1145.1576]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.0000 0.2930 0.2500 1
Y Y1 4 0.0000 0.2934 0.7500 1
H H2 8 0.1021 0.1017 0.7682 1
H H3 8 0.1044 0.1016 0.2415 1
C C4 8 0.0984 0.4997 0.7403 1
C C5 8 0.1918 0.2747 0.9996 1
O O6 8 0.0514 0.3210 0.0005 1
O O7 8 0.1698 0.4258 0.2745 1
O O8 8 0.1717 0.4254 0.7407 1
O O9 8 0.2472 0.2473 0.3804 1
O O10 8 0.2473 0.2488 0.6182 1
O O11 4 0.0000 0.1376 0.2500 1
O O12 4 0.0000 0.1378 0.7500 1
] | 3.478 | 0.0 | 0.5837 | 0.0 |
MP | Na4AlFe3O8 | data_[Na4Al1Fe3O8]
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
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.4391]
_cell_length_b [5.7561]
_cell_length_c [7.1161]
_cell_angle_alpha [89.9899]
_cell_angle_beta [89.9750]
_cell_angle_gamma [89.9099]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na4AlFe3O8]
_chemical_formula_sum '[Na4 Al1 Fe3 O8]'
_cell_volume [222.7909]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.0087 0.0819 0.6205 1
Na Na1 1 0.0098 0.5837 0.8839 1
Na Na2 1 0.5118 0.9203 0.3744 1
Na Na3 1 0.5124 0.4104 0.1215 1
Al Al4 1 0.0211 0.0652 0.1260 1
Fe Fe5 1 0.0212 0.5671 0.3679 1
Fe Fe6 1 0.5210 0.9360 0.8787 1
Fe Fe7 1 0.5214 0.4355 0.6265 1
O O8 1 0.3449 0.0440 0.0910 1
O O9 1 0.3683 0.5468 0.4044 1
O O10 1 0.4392 0.6154 0.8430 1
O O11 1 0.4407 0.1146 0.6600 1
O O12 1 0.8651 0.9664 0.9207 1
O O13 1 0.8682 0.4639 0.5934 1
O O14 1 0.9410 0.8858 0.3224 1
O O15 1 0.9413 0.3631 0.1656 1
] | 2.356 | 0.036 | 0.492 | 0.042 |
MP | CaMg2H24(ClO2)6 | data_[Ca1Mg2H24Cl6O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.2778]
_cell_length_b [8.9549]
_cell_length_c [13.0612]
_cell_angle_alpha [106.7547]
_cell_angle_beta [90.4883]
_cell_angle_gamma [107.1008]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaMg2H24(ClO2)6]
_chemical_formula_sum '[Ca1 Mg2 H24 Cl6 O12]'
_cell_volume [881.4850]
_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 0.0000 0.0000 0.0000 1
Mg Mg1 2 0.1890 0.6257 0.5122 1
H H2 2 0.0294 0.2930 0.9816 1
H H3 2 0.0997 0.3095 0.0249 1
H H4 2 0.1523 0.0814 0.6224 1
H H5 2 0.1641 0.1209 0.5784 1
H H6 2 0.1898 0.8928 0.4340 1
H H7 2 0.1973 0.4999 0.9029 1
H H8 2 0.2353 0.5029 0.6349 1
H H9 2 0.2713 0.8780 0.4156 1
H H10 2 0.3580 0.6223 0.4024 1
H H11 2 0.4141 0.6363 0.7923 1
H H12 2 0.4328 0.6285 0.0252 1
H H13 2 0.4680 0.6282 0.0781 1
Cl Cl14 2 0.0688 0.3321 0.4358 1
Cl Cl15 2 0.3442 0.0579 0.0119 1
Cl Cl16 2 0.4683 0.7617 0.5665 1
O O17 2 0.1008 0.8476 0.2059 1
O O18 2 0.1588 0.0072 0.2420 1
O O19 2 0.2103 0.7661 0.1975 1
O O20 2 0.2395 0.1575 0.1031 1
O O21 2 0.2584 0.4726 0.8396 1
O O22 2 0.3004 0.6292 0.8145 1
] | 0.213 | 1.16 | 0.1133 | 0.4941 |
MP | Li7Mn3P3(CO7)3 | data_[Li14Mn6P6C6O42]
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
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 [5.0642]
_cell_length_b [19.5376]
_cell_length_c [8.4439]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.6534]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li7Mn3P3(CO7)3]
_chemical_formula_sum '[Li14 Mn6 P6 C6 O42]'
_cell_volume [832.7065]
_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 0.2374 0.0042 0.7493 1
Li Li1 4 0.2447 0.1589 0.7382 1
Li Li2 4 0.2477 0.6729 0.7365 1
Li Li3 2 0.2366 0.2500 0.0916 1
Mn Mn4 4 0.2232 0.0832 0.3387 1
Mn Mn5 2 0.2177 0.7500 0.3410 1
P P6 4 0.2720 0.5837 0.4205 1
P P7 2 0.2824 0.2500 0.4132 1
C C8 4 0.2982 0.0821 0.0476 1
C C9 2 0.2999 0.7500 0.0355 1
O O10 4 0.0691 0.0818 0.1133 1
O O11 4 0.1657 0.6453 0.3231 1
O O12 4 0.1739 0.1880 0.3106 1
O O13 4 0.1754 0.5190 0.3288 1
O O14 4 0.1767 0.5846 0.5906 1
O O15 4 0.3097 0.0829 0.8990 1
O O16 4 0.4130 0.0852 0.5581 1
O O17 4 0.4973 0.5827 0.8479 1
O O18 2 0.0564 0.7500 0.0708 1
O O19 2 0.1883 0.2500 0.5819 1
O O20 2 0.3613 0.7500 0.8888 1
O O21 2 0.4098 0.7500 0.5762 1
O O22 2 0.4905 0.7500 0.1496 1
] | 0.378 | 0.039 | 0.1699 | 0.0447 |
MP | YFe3(BO3)4 | data_[Y3Fe9B12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Fe 1.8300 1.4000 0.8525
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [9.6468]
_cell_length_b [9.6468]
_cell_length_c [7.6411]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [YFe3(BO3)4]
_chemical_formula_sum '[Y3 Fe9 B12 O36]'
_cell_volume [615.8174]
_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
[
Y Y0 3 0.0000 0.0000 0.5000 1
Fe Fe1 9 0.0000 0.5467 0.5000 1
B B2 9 0.0000 0.4524 0.0000 1
B B3 3 0.0000 0.0000 0.0000 1
O O4 18 0.0201 0.2073 0.6820 1
O O5 9 0.0000 0.5950 0.0000 1
O O6 9 0.0000 0.8566 0.0000 1
] | 2.371 | 0.012 | 0.4934 | 0.0176 |
MP | In2WO6 | data_[In8W4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.0039]
_cell_length_b [9.0945]
_cell_length_c [10.2842]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [In2WO6]
_chemical_formula_sum '[In8 W4 O24]'
_cell_volume [468.0160]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 4 0.0063 0.3091 0.6471 1
In In1 4 0.0146 0.8685 0.4287 1
W W2 4 0.0141 0.9945 0.1379 1
O O3 4 0.1857 0.6563 0.4490 1
O O4 4 0.1986 0.5152 0.2068 1
O O5 4 0.2173 0.9608 0.9749 1
O O6 4 0.2224 0.8494 0.2304 1
O O7 4 0.2244 0.3512 0.4427 1
O O8 4 0.2321 0.8498 0.6762 1
] | 2.905 | 0.036 | 0.5406 | 0.042 |
MP | Li4NbIn3(PO4)6 | data_[Li8Nb2In6P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
In 1.7800 1.5500 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [8.7509]
_cell_length_b [9.0136]
_cell_length_c [15.2092]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.7679]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Li4NbIn3(PO4)6]
_chemical_formula_sum '[Li8 Nb2 In6 P12 O48]'
_cell_volume [985.4892]
_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 0.0357 0.4634 0.8280 1
Li Li1 2 0.4026 0.4677 0.6726 1
Li Li2 2 0.5934 0.0299 0.3257 1
Li Li3 2 0.9681 0.0461 0.1755 1
Nb Nb4 2 0.8581 0.2899 0.6098 1
In In5 2 0.1388 0.2090 0.3905 1
In In6 2 0.3641 0.2069 0.1117 1
In In7 2 0.6342 0.2904 0.8873 1
P P8 2 0.0463 0.3602 0.1490 1
P P9 2 0.2524 0.1407 0.6494 1
P P10 2 0.4544 0.4971 0.9993 1
P P11 2 0.5443 0.0044 0.5019 1
P P12 2 0.7437 0.3589 0.3498 1
P P13 2 0.9535 0.1403 0.8466 1
O O14 2 0.0101 0.4813 0.6814 1
O O15 2 0.0943 0.1654 0.6693 1
O O16 2 0.0958 0.2456 0.2365 1
O O17 2 0.1323 0.2012 0.9461 1
O O18 2 0.1563 0.1519 0.5291 1
O O19 2 0.2086 0.3788 0.1361 1
O O20 2 0.2642 0.4256 0.4468 1
O O21 2 0.3322 0.0175 0.1891 1
O O22 2 0.3994 0.1252 0.4446 1
O O23 2 0.4025 0.2603 0.7133 1
O O24 2 0.4581 0.4167 0.9131 1
O O25 2 0.4856 0.4033 0.0927 1
O O26 2 0.5412 0.0903 0.9170 1
O O27 2 0.5442 0.0802 0.0881 1
O O28 2 0.5971 0.2368 0.2886 1
O O29 2 0.6195 0.3841 0.5560 1
O O30 2 0.6572 0.4854 0.8152 1
O O31 2 0.7439 0.0870 0.5640 1
O O32 2 0.7894 0.1285 0.8578 1
O O33 2 0.8294 0.3363 0.4740 1
O O34 2 0.8669 0.3075 0.0472 1
O O35 2 0.8997 0.2601 0.7556 1
O O36 2 0.9022 0.3524 0.3340 1
O O37 2 0.9806 0.0094 0.3077 1
] | 2.689 | 0.007 | 0.5225 | 0.0115 |
MP | LiB | data_[Li4B4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [3.0793]
_cell_length_b [6.2239]
_cell_length_c [5.6648]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [LiB]
_chemical_formula_sum '[Li4 B4]'
_cell_volume [108.5707]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.5000 1
B B1 4 0.0000 0.2500 0.2229 1
] | 0.381 | 0.071 | 0.1709 | 0.0714 |
MP | Sr3NbN3 | data_[Sr6Nb2N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Nb 1.6000 1.4500 0.8200
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [7.9672]
_cell_length_b [7.9672]
_cell_length_c [5.5077]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Sr3NbN3]
_chemical_formula_sum '[Sr6 Nb2 N6]'
_cell_volume [302.7706]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 6 0.1178 0.3565 0.7500 1
Nb Nb1 2 0.3333 0.6667 0.2500 1
N N2 6 0.1355 0.3907 0.2500 1
] | 1.03 | 0.064 | 0.3203 | 0.0659 |
MP | Li5SbS | data_[Li20Sb4S4]
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 [C2/c]
_cell_length_a [4.8575]
_cell_length_b [16.6976]
_cell_length_c [6.2014]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6871]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li5SbS]
_chemical_formula_sum '[Li20 Sb4 S4]'
_cell_volume [502.7734]
_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 0.0066 0.1910 0.4948 1
Li Li1 8 0.2159 0.0376 0.0894 1
Li Li2 4 0.0000 0.3642 0.2500 1
Sb Sb3 4 0.0000 0.3331 0.7500 1
S S4 4 0.0000 0.0750 0.7500 1
] | 1.08 | 0.07 | 0.329 | 0.0706 |
MP | NaCa2Ta3O10 | data_[Na2Ca4Ta6O20]
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
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [3.9464]
_cell_length_b [3.9464]
_cell_length_c [29.3816]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [NaCa2Ta3O10]
_chemical_formula_sum '[Na2 Ca4 Ta6 O20]'
_cell_volume [457.5893]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.5000 0.7500 1
Ca Ca1 4 0.0000 0.0000 0.4218 1
Ta Ta2 4 0.0000 0.0000 0.1456 1
Ta Ta3 2 0.0000 0.0000 0.0000 1
O O4 4 0.0000 0.0000 0.0671 1
O O5 4 0.0000 0.0000 0.2068 1
O O6 4 0.0000 0.5000 0.1311 1
O O7 4 0.0000 0.5000 0.5000 1
O O8 4 0.0000 0.5000 0.6318 1
] | 1.866 | 0.046 | 0.4399 | 0.0509 |
MP | Rb2U2Cl4O7 | data_[Rb8U8Cl16O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
U 1.3800 1.7500 0.9913
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7342]
_cell_length_b [8.6559]
_cell_length_c [21.5818]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.7071]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb2U2Cl4O7]
_chemical_formula_sum '[Rb8 U8 Cl16 O28]'
_cell_volume [1526.2287]
_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 0.1995 0.5509 0.7543 1
Rb Rb1 4 0.4276 0.7419 0.0625 1
U U2 4 0.0637 0.1149 0.4387 1
U U3 4 0.2842 0.2017 0.6293 1
Cl Cl4 4 0.1248 0.0122 0.6879 1
Cl Cl5 4 0.1564 0.2312 0.8470 1
Cl Cl6 4 0.2975 0.1550 0.0145 1
Cl Cl7 4 0.4808 0.2369 0.2543 1
O O8 4 0.0977 0.0872 0.5480 1
O O9 4 0.1034 0.7499 0.0729 1
O O10 4 0.1573 0.1382 0.1368 1
O O11 4 0.2341 0.5170 0.9494 1
O O12 4 0.3004 0.6369 0.3651 1
O O13 4 0.4248 0.5827 0.3589 1
O O14 4 0.4355 0.0591 0.6262 1
] | 1.187 | 0.374 | 0.347 | 0.2433 |
MP | La2(MoO4)3 | data_[La24Mo36O144]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.2469]
_cell_length_b [12.1214]
_cell_length_c [16.3224]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3596]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [La2(MoO4)3]
_chemical_formula_sum '[La24 Mo36 O144]'
_cell_volume [3238.5944]
_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
[
La La0 8 0.0068 0.3756 0.0889 1
La La1 8 0.1655 0.1212 0.4766 1
La La2 8 0.1658 0.1293 0.8026 1
Mo Mo3 8 0.0069 0.1293 0.9212 1
Mo Mo4 8 0.1624 0.3862 0.9663 1
Mo Mo5 8 0.1665 0.3666 0.3095 1
Mo Mo6 8 0.1712 0.3760 0.6369 1
Mo Mo7 4 0.0000 0.1247 0.2500 1
O O8 8 0.0442 0.1951 0.6784 1
O O9 8 0.0451 0.2290 0.0050 1
O O10 8 0.0482 0.2003 0.3522 1
O O11 8 0.0721 0.0553 0.5519 1
O O12 8 0.0738 0.4573 0.9835 1
O O13 8 0.0755 0.0359 0.2342 1
O O14 8 0.0874 0.4446 0.3325 1
O O15 8 0.0917 0.0485 0.9042 1
O O16 8 0.0998 0.4701 0.6560 1
O O17 8 0.1120 0.2892 0.2155 1
O O18 8 0.1201 0.3038 0.5356 1
O O19 8 0.1333 0.2868 0.8809 1
O O20 8 0.2051 0.2829 0.7251 1
O O21 8 0.2144 0.3224 0.0666 1
O O22 8 0.2175 0.2819 0.4062 1
O O23 8 0.2346 0.4830 0.9485 1
O O24 8 0.2412 0.0492 0.3755 1
O O25 8 0.2438 0.4419 0.2816 1
] | 3.663 | 0.0 | 0.5962 | 0.0 |
MP | Zn2GeS3 | data_[Zn2Ge1S3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.8580]
_cell_length_b [3.8580]
_cell_length_c [10.5329]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Zn2GeS3]
_chemical_formula_sum '[Zn2 Ge1 S3]'
_cell_volume [135.7713]
_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
[
Zn Zn0 1 0.3333 0.6667 0.6482 1
Zn Zn1 1 0.6667 0.3333 0.3515 1
Ge Ge2 1 0.0000 0.0000 1.0000 1
S S3 1 0.0000 0.0000 0.2847 1
S S4 1 0.3333 0.6667 0.8811 1
S S5 1 0.6667 0.3333 0.5845 1
] | 1.053 | 0.119 | 0.3243 | 0.106 |
MP | H2O | data_[H16O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [4.1488]
_cell_length_b [7.5478]
_cell_length_c [6.2686]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [H2O]
_chemical_formula_sum '[H16 O8]'
_cell_volume [196.2994]
_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
[
H H0 8 0.0313 0.2215 0.0067 1
H H1 4 0.0000 0.1440 0.7500 1
H H2 4 0.1300 0.0000 0.5000 1
O O3 8 0.1267 0.1495 0.5748 1
] | 5.328 | 0.068 | 0.6891 | 0.069 |
MP | TaO2 | data_[Ta32O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [13.8226]
_cell_length_b [13.8226]
_cell_length_c [6.0236]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [TaO2]
_chemical_formula_sum '[Ta32 O64]'
_cell_volume [1150.9085]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 16 0.1146 0.1265 0.1501 1
Ta Ta1 16 0.1248 0.3676 0.8490 1
O O2 16 0.0128 0.3766 0.6096 1
O O3 16 0.0273 0.3736 0.1308 1
O O4 16 0.1248 0.2257 0.8758 1
O O5 16 0.1255 0.2377 0.3687 1
] | 0.428 | 0.069 | 0.1849 | 0.0698 |
MP | K2LiV5H10O19 | data_[K4Li2V10H20O38]
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
V 1.6300 1.3500 0.7775
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.6431]
_cell_length_b [10.2540]
_cell_length_c [10.9392]
_cell_angle_alpha [69.0447]
_cell_angle_beta [87.0572]
_cell_angle_gamma [67.0440]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K2LiV5H10O19]
_chemical_formula_sum '[K4 Li2 V10 H20 O38]'
_cell_volume [829.2870]
_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 0.2355 0.6713 0.5794 1
K K1 2 0.3216 0.2921 0.0108 1
Li Li2 2 0.4396 0.1614 0.3643 1
V V3 2 0.0264 0.9927 0.2525 1
V V4 2 0.0304 0.3005 0.7300 1
V V5 2 0.1242 0.7094 0.9975 1
V V6 2 0.1867 0.0034 0.9811 1
V V7 2 0.3292 0.7086 0.2278 1
H H8 2 0.1086 0.2540 0.2630 1
H H9 2 0.1225 0.4116 0.2238 1
H H10 2 0.2364 0.0672 0.5574 1
H H11 2 0.2644 0.9857 0.4581 1
H H12 2 0.3342 0.3978 0.4321 1
H H13 2 0.3615 0.7527 0.8202 1
H H14 2 0.3957 0.9726 0.2586 1
H H15 2 0.4024 0.2577 0.5625 1
H H16 2 0.4243 0.0358 0.7800 1
H H17 2 0.4982 0.4087 0.1712 1
O O18 2 0.0040 0.9001 0.6585 1
O O19 2 0.0184 0.6217 0.1334 1
O O20 2 0.0595 0.1476 0.6581 1
O O21 2 0.0666 0.8756 0.1064 1
O O22 2 0.1023 0.1227 0.0882 1
O O23 2 0.1123 0.4108 0.6299 1
O O24 2 0.1600 0.6083 0.9036 1
O O25 2 0.1821 0.8830 0.8776 1
O O26 2 0.1897 0.3007 0.2561 1
O O27 2 0.2005 0.6108 0.3296 1
O O28 2 0.2358 0.1383 0.8528 1
O O29 2 0.2497 0.8619 0.3039 1
O O30 2 0.3251 0.0105 0.5133 1
O O31 2 0.3277 0.6279 0.0973 1
O O32 2 0.3736 0.8736 0.0759 1
O O33 2 0.4247 0.2955 0.4712 1
O O34 2 0.4594 0.7014 0.7797 1
O O35 2 0.4733 0.0237 0.2510 1
O O36 2 0.4778 0.3938 0.7013 1
] | 2.594 | 0.024 | 0.5141 | 0.0305 |
MP | Li6Mn3Cu(PO4)6 | data_[Li6Mn3Cu1P6O24]
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
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 [P1]
_cell_length_a [8.4264]
_cell_length_b [8.4776]
_cell_length_c [8.8075]
_cell_angle_alpha [61.2493]
_cell_angle_beta [61.7674]
_cell_angle_gamma [62.4669]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li6Mn3Cu(PO4)6]
_chemical_formula_sum '[Li6 Mn3 Cu1 P6 O24]'
_cell_volume [463.0016]
_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 0.0224 0.9911 0.9885 1
Li Li1 1 0.2285 0.8434 0.6606 1
Li Li2 1 0.4837 0.5154 0.4863 1
Li Li3 1 0.6605 0.2120 0.8544 1
Li Li4 1 0.7530 0.1498 0.3584 1
Li Li5 1 0.8363 0.6768 0.2045 1
Mn Mn6 1 0.1421 0.1455 0.1366 1
Mn Mn7 1 0.3591 0.3588 0.3555 1
Mn Mn8 1 0.6484 0.6428 0.6492 1
Cu Cu9 1 0.8555 0.8529 0.8394 1
P P10 1 0.0580 0.7491 0.4493 1
P P11 1 0.2535 0.5414 0.9675 1
P P12 1 0.4476 0.0511 0.7450 1
P P13 1 0.5372 0.9675 0.2498 1
P P14 1 0.7501 0.4532 0.0503 1
P P15 1 0.9525 0.2499 0.5396 1
O O16 1 0.0520 0.7967 0.5995 1
O O17 1 0.0547 0.9181 0.2660 1
O O18 1 0.0919 0.7329 0.9511 1
O O19 1 0.1279 0.2989 0.4916 1
O O20 1 0.1976 0.3804 0.9944 1
O O21 1 0.2466 0.5856 0.4238 1
O O22 1 0.2542 0.0715 0.8914 1
O O23 1 0.3116 0.5034 0.1251 1
O O24 1 0.3654 0.0123 0.2028 1
O O25 1 0.4123 0.5662 0.7754 1
O O26 1 0.4535 0.2364 0.5702 1
O O27 1 0.4921 0.8845 0.6883 1
O O28 1 0.5169 0.1206 0.3126 1
O O29 1 0.5601 0.7688 0.3996 1
O O30 1 0.5913 0.4298 0.2440 1
O O31 1 0.6047 0.0325 0.8021 1
O O32 1 0.6960 0.4786 0.8980 1
O O33 1 0.7236 0.9623 0.0859 1
O O34 1 0.7611 0.4090 0.5821 1
O O35 1 0.8045 0.6174 0.0238 1
O O36 1 0.8858 0.6953 0.4940 1
O O37 1 0.9056 0.2569 0.0814 1
O O38 1 0.9497 0.0795 0.7246 1
O O39 1 0.9525 0.2102 0.3885 1
] | 0.188 | 0.068 | 0.1034 | 0.069 |
MP | AsSe2S(NF3)2 | data_[As8Se16S8N16F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.1271]
_cell_length_b [16.5941]
_cell_length_c [13.5690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.4652]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AsSe2S(NF3)2]
_chemical_formula_sum '[As8 Se16 S8 N16 F48]'
_cell_volume [1760.3834]
_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
[
As As0 4 0.1124 0.1546 0.3648 1
As As1 4 0.4292 0.0612 0.1962 1
Se Se2 4 0.1165 0.6118 0.9719 1
Se Se3 4 0.1687 0.7041 0.5314 1
Se Se4 4 0.2787 0.6189 0.8963 1
Se Se5 4 0.3374 0.6937 0.4604 1
S S6 4 0.0902 0.1021 0.8052 1
S S7 4 0.4627 0.1876 0.7631 1
N N8 4 0.0826 0.1012 0.6863 1
N N9 4 0.0911 0.6099 0.7324 1
N N10 4 0.3543 0.6956 0.6964 1
N N11 4 0.4663 0.1847 0.8800 1
F F12 4 0.0312 0.0713 0.2603 1
F F13 4 0.0576 0.2181 0.2354 1
F F14 4 0.0977 0.6740 0.1873 1
F F15 4 0.1551 0.0926 0.4885 1
F F16 4 0.1865 0.2402 0.4646 1
F F17 4 0.2370 0.1096 0.1374 1
F F18 4 0.3190 0.1385 0.4152 1
F F19 4 0.3190 0.5072 0.5663 1
F F20 4 0.3728 0.5163 0.2408 1
F F21 4 0.4101 0.5053 0.7885 1
F F22 4 0.4539 0.6311 0.1689 1
F F23 4 0.4556 0.1303 0.1099 1
] | 1.572 | 0.129 | 0.4034 | 0.1127 |
MP | InFeCoO4 | data_[In4Fe4Co4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Fe 1.8300 1.4000 0.8525
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [6.1524]
_cell_length_b [6.3108]
_cell_length_c [8.8233]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [InFeCoO4]
_chemical_formula_sum '[In4 Fe4 Co4 O16]'
_cell_volume [342.5799]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 4 0.0000 0.0000 0.5000 1
Fe Fe1 4 0.2500 0.2500 0.2500 1
Co Co2 4 0.0000 0.2500 0.8758 1
O O3 8 0.0000 0.0261 0.2514 1
O O4 8 0.2423 0.2500 0.4839 1
] | 1.747 | 0.046 | 0.4257 | 0.0509 |
MP | LiNdGeO4 | data_[Li4Nd4Ge4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nd 1.1400 1.8500 1.2765
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [5.1546]
_cell_length_b [12.0488]
_cell_length_c [5.4564]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [LiNdGeO4]
_chemical_formula_sum '[Li4 Nd4 Ge4 O16]'
_cell_volume [338.8793]
_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 0.2330 0.7500 1
Nd Nd1 4 0.0000 0.1125 0.2500 1
Ge Ge2 4 0.0000 0.3895 0.2500 1
O O3 8 0.1762 0.2975 0.4529 1
O O4 8 0.2491 0.0429 0.5852 1
] | 4.068 | 0.002 | 0.6219 | 0.0042 |
MP | Na2Sr(Ge4O9)2 | data_[Na12Sr6Ge48O108]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sr 0.9500 2.0000 1.3200
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3c1]
_cell_length_a [11.5957]
_cell_length_b [11.5957]
_cell_length_c [19.6086]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [165]
_chemical_formula_structural [Na2Sr(Ge4O9)2]
_chemical_formula_sum '[Na12 Sr6 Ge48 O108]'
_cell_volume [2283.3377]
_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
[
Na Na0 12 0.0068 0.3371 0.5373 1
Sr Sr1 6 0.0000 0.3343 0.7500 1
Ge Ge2 12 0.0050 0.1777 0.1266 1
Ge Ge3 12 0.1472 0.4863 0.1495 1
Ge Ge4 12 0.1546 0.4898 0.3933 1
Ge Ge5 4 0.3333 0.6667 0.5229 1
Ge Ge6 4 0.3333 0.6667 0.7730 1
Ge Ge7 2 0.0000 0.0000 0.0000 1
Ge Ge8 2 0.0000 0.0000 0.2500 1
O O9 12 0.0076 0.4889 0.3652 1
O O10 12 0.0613 0.1546 0.5590 1
O O11 12 0.0613 0.1539 0.8086 1
O O12 12 0.1043 0.3224 0.4205 1
O O13 12 0.1213 0.3250 0.1749 1
O O14 12 0.1764 0.5803 0.4684 1
O O15 12 0.1804 0.5819 0.7177 1
O O16 12 0.2411 0.5126 0.8296 1
O O17 12 0.2456 0.5095 0.0775 1
] | 2.96 | 0.026 | 0.545 | 0.0325 |
MP | Nd3SeBrN2 | data_[Nd12Se4Br4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
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 [Pnma]
_cell_length_a [13.3132]
_cell_length_b [4.1353]
_cell_length_c [12.8534]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Nd3SeBrN2]
_chemical_formula_sum '[Nd12 Se4 Br4 N8]'
_cell_volume [707.6353]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.0200 0.2500 0.8872 1
Nd Nd1 4 0.0894 0.7500 0.3864 1
Nd Nd2 4 0.1976 0.2500 0.1554 1
Se Se3 4 0.0646 0.7500 0.6411 1
Br Br4 4 0.2430 0.7500 0.9351 1
N N5 4 0.0539 0.2500 0.0658 1
N N6 4 0.1417 0.7500 0.2253 1
] | 1.212 | 0.042 | 0.351 | 0.0474 |
MP | MnSN2O4F3 | data_[Mn4S4N8O16F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2546]
_cell_length_b [11.6549]
_cell_length_c [9.3027]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6170]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MnSN2O4F3]
_chemical_formula_sum '[Mn4 S4 N8 O16 F12]'
_cell_volume [786.2468]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0000 0.0000 0.0000 1
Mn Mn1 2 0.5000 0.0000 0.0000 1
S S2 4 0.2587 0.5252 0.2072 1
N N3 4 0.0756 0.6588 0.8535 1
N N4 4 0.3013 0.1820 0.3376 1
O O5 4 0.0713 0.1451 0.6067 1
O O6 4 0.1000 0.5686 0.2835 1
O O7 4 0.3193 0.5870 0.0837 1
O O8 4 0.3788 0.0583 0.7788 1
F F9 4 0.0198 0.1447 0.9290 1
F F10 4 0.2543 0.0057 0.0755 1
F F11 4 0.4481 0.6386 0.4167 1
] | 0.374 | 0.686 | 0.1687 | 0.3622 |
MP | Ca(YS2)2 | data_[Ca4Y8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Y 1.2200 1.8000 1.0400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.0335]
_cell_length_b [3.9090]
_cell_length_c [13.1793]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ca(YS2)2]
_chemical_formula_sum '[Ca4 Y8 S16]'
_cell_volume [671.4670]
_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 0.1297 0.7500 0.9187 1
Y Y1 4 0.1079 0.2500 0.5834 1
Y Y2 4 0.1464 0.2500 0.2031 1
S S3 4 0.0288 0.7500 0.1176 1
S S4 4 0.0332 0.2500 0.3828 1
S S5 4 0.2177 0.2500 0.7632 1
S S6 4 0.2440 0.7500 0.5253 1
] | 1.536 | 0.0 | 0.3986 | 0.0 |
MP | Mg2InAg | data_[Mg4In2Ag2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
In 1.7800 1.5500 0.9400
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.0942]
_cell_length_b [11.9281]
_cell_length_c [16.8758]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Mg2InAg]
_chemical_formula_sum '[Mg4 In2 Ag2]'
_cell_volume [2233.2056]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.2379 0.0000 0.0000 1
In In1 2 0.0000 0.5000 0.5000 1
Ag Ag2 2 0.0000 0.0000 0.0000 1
] | 0.049 | 1.296 | 0.0371 | 0.5252 |
MP | Ba2DyGaTe5 | data_[Ba8Dy4Ga4Te20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Dy 1.2200 1.7500 1.1310
Ga 1.8100 1.3000 0.7600
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.5187]
_cell_length_b [20.4114]
_cell_length_c [14.3182]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2DyGaTe5]
_chemical_formula_sum '[Ba8 Dy4 Ga4 Te20]'
_cell_volume [1320.6083]
_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 0.1211 0.3177 1
Ba Ba1 4 0.0000 0.1271 0.6793 1
Dy Dy2 4 0.0000 0.2048 0.9798 1
Ga Ga3 4 0.0000 0.4406 0.5765 1
Te Te4 4 0.0000 0.0450 0.9684 1
Te Te5 4 0.0000 0.2964 0.3357 1
Te Te6 4 0.0000 0.3129 0.6335 1
Te Te7 4 0.0000 0.3519 0.9971 1
Te Te8 4 0.0000 0.4984 0.2369 1
] | 0.412 | 0.016 | 0.1802 | 0.0221 |
MP | C | data_[C16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.1851]
_cell_length_b [2.5257]
_cell_length_c [4.1515]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.0294]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C16]'
_cell_volume [95.5835]
_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
[
C C0 4 0.0571 0.0000 0.8792 1
C C1 4 0.0581 0.5000 0.6536 1
C C2 4 0.2142 0.0000 0.0593 1
C C3 4 0.2287 0.5000 0.5856 1
] | 3.488 | 0.301 | 0.5844 | 0.2093 |
MP | Sr3GaN3 | data_[Sr6Ga2N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ga 1.8100 1.3000 0.7600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [7.6272]
_cell_length_b [7.6272]
_cell_length_c [5.4464]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Sr3GaN3]
_chemical_formula_sum '[Sr6 Ga2 N6]'
_cell_volume [274.3916]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 6 0.0712 0.3578 0.7500 1
Ga Ga1 2 0.3333 0.6667 0.2500 1
N N2 6 0.0951 0.4016 0.2500 1
] | 0.567 | 0.0 | 0.2225 | 0.0 |
MP | K3Cu5O4 | data_[K12Cu20O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.5473]
_cell_length_b [7.3242]
_cell_length_c [14.0714]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9057]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K3Cu5O4]
_chemical_formula_sum '[K12 Cu20 O16]'
_cell_volume [941.4375]
_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 0.0991 0.6621 0.5915 1
K K1 4 0.2676 0.2258 0.5819 1
K K2 4 0.3269 0.5818 0.3958 1
Cu Cu3 4 0.0627 0.1656 0.2442 1
Cu Cu4 4 0.0631 0.5866 0.8838 1
Cu Cu5 4 0.3047 0.0501 0.3718 1
Cu Cu6 4 0.4348 0.5518 0.7340 1
Cu Cu7 4 0.4490 0.6941 0.1147 1
O O8 4 0.0031 0.6788 0.3916 1
O O9 4 0.1309 0.1524 0.3827 1
O O10 4 0.3871 0.5674 0.5978 1
O O11 4 0.4836 0.5464 0.8711 1
] | 1.593 | 0.0 | 0.4061 | 0.0 |
MP | P3Pb5IO12 | data_[P6Pb10I2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Pb 2.3300 1.8000 1.1225
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [10.3887]
_cell_length_b [10.3887]
_cell_length_c [7.4776]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [P3Pb5IO12]
_chemical_formula_sum '[P6 Pb10 I2 O24]'
_cell_volume [698.8990]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 6 0.0397 0.4144 0.2500 1
Pb Pb1 6 0.0179 0.7430 0.2500 1
Pb Pb2 4 0.3333 0.6667 0.9954 1
I I3 2 0.0000 0.0000 0.0000 1
O O4 12 0.0935 0.3661 0.0813 1
O O5 6 0.1294 0.6427 0.7500 1
O O6 6 0.1306 0.5917 0.2500 1
] | 2.396 | 0.016 | 0.4958 | 0.0221 |
MP | Sr(CO2)3 | data_[Sr4C12O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.2004]
_cell_length_b [9.4073]
_cell_length_c [7.4401]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.4822]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr(CO2)3]
_chemical_formula_sum '[Sr4 C12 O24]'
_cell_volume [562.4742]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.1712 0.6727 0.5435 1
C C1 4 0.0164 0.0036 0.4002 1
C C2 4 0.2712 0.1985 0.0808 1
C C3 4 0.4816 0.1003 0.1767 1
O O4 4 0.0454 0.6082 0.1970 1
O O5 4 0.1025 0.5965 0.8516 1
O O6 4 0.1636 0.1099 0.0186 1
O O7 4 0.2934 0.1752 0.6044 1
O O8 4 0.3977 0.6806 0.3006 1
O O9 4 0.4452 0.5242 0.6896 1
] | 0.463 | 0.218 | 0.1949 | 0.1661 |
MP | PH4N(OF)2 | data_[P4H16N4O8F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.2334]
_cell_length_b [6.5470]
_cell_length_c [7.9804]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [PH4N(OF)2]
_chemical_formula_sum '[P4 H16 N4 O8 F8]'
_cell_volume [430.1785]
_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
[
P P0 4 0.1064 0.2500 0.6804 1
H H1 8 0.0674 0.1211 0.1908 1
H H2 4 0.1220 0.2500 0.0182 1
H H3 4 0.2477 0.2500 0.1835 1
N N4 4 0.1285 0.2500 0.1470 1
O O5 8 0.1084 0.0514 0.7722 1
F F6 4 0.0418 0.7500 0.4473 1
F F7 4 0.2480 0.2500 0.5453 1
] | 5.171 | 0.0 | 0.6816 | 0.0 |
MP | CoC2N3 | data_[Co8C16N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.0345]
_cell_length_b [11.7158]
_cell_length_c [5.0497]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9687]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CoC2N3]
_chemical_formula_sum '[Co8 C16 N24]'
_cell_volume [711.5511]
_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
[
Co Co0 4 0.0000 0.0166 0.7500 1
Co Co1 4 0.0000 0.4779 0.2500 1
C C2 8 0.1092 0.3598 0.3532 1
C C3 8 0.1158 0.1887 0.1220 1
N N4 8 0.0789 0.1021 0.0238 1
N N5 8 0.0999 0.4166 0.5569 1
N N6 8 0.1602 0.2717 0.2418 1
] | 0.047 | 0.338 | 0.0359 | 0.2269 |
MP | NaNb4Tl3P2O17 | data_[Na4Nb16Tl12P8O68]
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
Tl 1.6200 1.9000 1.3325
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [7.4910]
_cell_length_b [21.6735]
_cell_length_c [10.0942]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [NaNb4Tl3P2O17]
_chemical_formula_sum '[Na4 Nb16 Tl12 P8 O68]'
_cell_volume [1638.8653]
_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 0.3679 1
Nb Nb1 8 0.0006 0.1537 0.8079 1
Nb Nb2 4 0.0000 0.0000 0.9990 1
Nb Nb3 4 0.2500 0.2368 0.0902 1
Tl Tl4 4 0.2500 0.0281 0.6613 1
Tl Tl5 4 0.2500 0.1979 0.4841 1
Tl Tl6 4 0.2500 0.3610 0.6732 1
P P7 4 0.2500 0.0876 0.2256 1
P P8 4 0.2500 0.3851 0.0337 1
O O9 8 0.0412 0.0651 0.8747 1
O O10 8 0.0625 0.2722 0.1983 1
O O11 8 0.0684 0.1975 0.9615 1
O O12 8 0.0762 0.0613 0.1619 1
O O13 8 0.0797 0.3936 0.1210 1
O O14 4 0.2500 0.0751 0.3745 1
O O15 4 0.2500 0.1501 0.7333 1
O O16 4 0.2500 0.1590 0.2016 1
O O17 4 0.2500 0.3162 0.9802 1
O O18 4 0.2500 0.3531 0.3611 1
O O19 4 0.2500 0.4296 0.9165 1
O O20 4 0.2500 0.4720 0.5274 1
] | 2.545 | 0.0 | 0.5097 | 0.0 |
MP | MoSeS | data_[Mo4Se4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.2563]
_cell_length_b [3.2563]
_cell_length_c [36.4519]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [MoSeS]
_chemical_formula_sum '[Mo4 Se4 S4]'
_cell_volume [334.7278]
_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
[
Mo Mo0 1 0.0000 0.0000 0.0939 1
Mo Mo1 1 0.0000 0.0000 0.4696 1
Mo Mo2 1 0.3333 0.6667 0.2818 1
Mo Mo3 1 0.3333 0.6667 0.6576 1
Se Se4 1 0.0000 0.0000 0.6110 1
Se Se5 1 0.0000 0.0000 0.7041 1
Se Se6 1 0.3333 0.6667 0.4231 1
Se Se7 1 0.3333 0.6667 0.5162 1
S S8 1 0.0000 0.0000 0.2394 1
S S9 1 0.0000 0.0000 0.3241 1
S S10 1 0.3333 0.6667 0.0515 1
S S11 1 0.3333 0.6667 0.1363 1
] | 0.604 | 0.018 | 0.2317 | 0.0243 |
MP | Sr3TeO6 | data_[Sr48Te16O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3]
_cell_length_a [13.7564]
_cell_length_b [13.7564]
_cell_length_c [13.7564]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [206]
_chemical_formula_structural [Sr3TeO6]
_chemical_formula_sum '[Sr48 Te16 O96]'
_cell_volume [2603.2150]
_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
[
Sr Sr0 48 0.0286 0.8748 0.7774 1
Te Te1 8 0.0000 0.0000 0.0000 1
Te Te2 8 0.2500 0.2500 0.2500 1
O O3 48 0.0234 0.1373 0.5331 1
O O4 48 0.1126 0.2777 0.7790 1
] | 2.637 | 0.053 | 0.5179 | 0.0569 |
MP | Li4Ti4Cr(Fe2O9)2 | data_[Li8Ti8Cr2Fe8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Cr 1.6600 1.4000 0.9400
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [9.2528]
_cell_length_b [25.2487]
_cell_length_c [2.9446]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Li4Ti4Cr(Fe2O9)2]
_chemical_formula_sum '[Li8 Ti8 Cr2 Fe8 O36]'
_cell_volume [687.9295]
_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 0.1962 0.9899 0.0000 1
Li Li1 4 0.1987 0.1844 0.0000 1
Ti Ti2 4 0.0017 0.9004 0.0000 1
Ti Ti3 4 0.1576 0.8091 0.5000 1
Cr Cr4 2 0.0000 0.5000 0.0000 1
Fe Fe5 4 0.0010 0.6923 0.0000 1
Fe Fe6 4 0.1507 0.5865 0.5000 1
O O7 4 0.0074 0.5758 0.0000 1
O O8 4 0.0423 0.1566 0.5000 1
O O9 4 0.0614 0.9439 0.5000 1
O O10 4 0.1057 0.7598 0.0000 1
O O11 4 0.1328 0.6656 0.5000 1
O O12 4 0.1377 0.2939 0.5000 1
O O13 4 0.1435 0.5032 0.5000 1
O O14 4 0.1856 0.8584 0.0000 1
O O15 4 0.1991 0.0822 0.0000 1
] | 0.664 | 0.096 | 0.246 | 0.09 |
MP | AlP2I9 | data_[Al8P16I72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [11.4829]
_cell_length_b [18.8211]
_cell_length_c [21.6061]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [AlP2I9]
_chemical_formula_sum '[Al8 P16 I72]'
_cell_volume [4669.5469]
_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
[
Al Al0 8 0.1301 0.7211 0.1201 1
P P1 8 0.1698 0.5758 0.9129 1
P P2 8 0.1949 0.0048 0.8668 1
I I3 8 0.0003 0.0026 0.3990 1
I I4 8 0.0022 0.2095 0.2862 1
I I5 8 0.0109 0.0730 0.8673 1
I I6 8 0.0251 0.7248 0.0161 1
I I7 8 0.1502 0.6628 0.8290 1
I I8 8 0.1730 0.5948 0.4378 1
I I9 8 0.2258 0.1138 0.1188 1
I I10 8 0.2372 0.5415 0.2627 1
I I11 8 0.2471 0.6620 0.6306 1
] | 1.686 | 0.0 | 0.4181 | 0.0 |
MP | SmBS3 | data_[Sm4B4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
B 2.0400 0.8500 0.4100
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [7.4454]
_cell_length_b [6.0486]
_cell_length_c [8.8798]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [SmBS3]
_chemical_formula_sum '[Sm4 B4 S12]'
_cell_volume [399.8941]
_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
[
Sm Sm0 4 0.1168 0.0639 0.7418 1
B B1 4 0.1451 0.5992 0.5720 1
S S2 4 0.0025 0.3915 0.2330 1
S S3 4 0.1746 0.8333 0.4449 1
S S4 4 0.2043 0.8648 0.0421 1
] | 2.429 | 0.015 | 0.4989 | 0.021 |
MP | MgSO4 | data_[Mg4S4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.2196]
_cell_length_b [8.0104]
_cell_length_c [6.6122]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [MgSO4]
_chemical_formula_sum '[Mg4 S4 O16]'
_cell_volume [276.4616]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.0000 0.0000 1
S S1 4 0.0000 0.3484 0.7500 1
O O2 8 0.0000 0.2474 0.5652 1
O O3 8 0.2347 0.4589 0.7500 1
] | 5.489 | 0.0 | 0.6966 | 0.0 |
MP | HgF2 | data_[Hg4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.9607]
_cell_length_b [3.7733]
_cell_length_c [7.2994]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [HgF2]
_chemical_formula_sum '[Hg4 F8]'
_cell_volume [164.1725]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 4 0.2416 0.7500 0.8931 1
F F1 4 0.0132 0.7500 0.1638 1
F F2 4 0.1406 0.7500 0.5803 1
] | 0.765 | 0.014 | 0.2686 | 0.0199 |
MP | Li4P2O7 | data_[Li16P8O28]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.5966]
_cell_length_b [5.3005]
_cell_length_c [13.9528]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.1593]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li4P2O7]
_chemical_formula_sum '[Li16 P8 O28]'
_cell_volume [588.8181]
_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 0.0510 0.1581 0.0807 1
Li Li1 4 0.1143 0.1341 0.7663 1
Li Li2 4 0.4436 0.1804 0.1908 1
Li Li3 4 0.4606 0.1877 0.9181 1
P P4 4 0.2448 0.6554 0.1069 1
P P5 4 0.2652 0.6560 0.8896 1
O O6 4 0.0814 0.6978 0.5672 1
O O7 4 0.0976 0.7017 0.3386 1
O O8 4 0.2338 0.0991 0.6567 1
O O9 4 0.2695 0.0983 0.3403 1
O O10 4 0.2908 0.5756 0.0077 1
O O11 4 0.3989 0.6893 0.6737 1
O O12 4 0.4182 0.6747 0.4052 1
] | 5.741 | 0.018 | 0.7079 | 0.0243 |
MP | LiDy2Br5 | data_[Li4Dy8Br20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Dy 1.2200 1.7500 1.1310
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.3346]
_cell_length_b [6.8022]
_cell_length_c [7.7850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1937]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiDy2Br5]
_chemical_formula_sum '[Li4 Dy8 Br20]'
_cell_volume [864.8145]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2500 0.2500 0.5000 1
Dy Dy1 8 0.0714 0.1901 0.0672 1
Br Br2 8 0.0897 0.4033 0.3990 1
Br Br3 8 0.2038 0.0609 0.8373 1
Br Br4 4 0.0000 0.1227 0.7500 1
] | 0.12 | 0.187 | 0.074 | 0.1485 |
MP | Li5Fe11O16 | data_[Li5Fe11O16]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.0423]
_cell_length_b [6.0618]
_cell_length_c [10.3428]
_cell_angle_alpha [74.0310]
_cell_angle_beta [74.0010]
_cell_angle_gamma [60.5177]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li5Fe11O16]
_chemical_formula_sum '[Li5 Fe11 O16]'
_cell_volume [312.5628]
_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 0.3127 0.8111 0.0622 1
Li Li1 1 0.3129 0.8114 0.5639 1
Li Li2 1 0.8130 0.3138 0.0624 1
Li Li3 1 0.8136 0.3139 0.5638 1
Li Li4 1 0.8148 0.8129 0.0604 1
Fe Fe5 1 0.0532 0.5672 0.8176 1
Fe Fe6 1 0.0536 0.0574 0.8212 1
Fe Fe7 1 0.0627 0.0610 0.3132 1
Fe Fe8 1 0.0632 0.5669 0.3085 1
Fe Fe9 1 0.3120 0.3064 0.5663 1
Fe Fe10 1 0.3264 0.3123 0.0604 1
Fe Fe11 1 0.5610 0.5606 0.8127 1
Fe Fe12 1 0.5635 0.0568 0.8181 1
Fe Fe13 1 0.5687 0.0621 0.3077 1
Fe Fe14 1 0.5714 0.5690 0.3089 1
Fe Fe15 1 0.8106 0.8145 0.5591 1
O O16 1 0.1830 0.2104 0.9407 1
O O17 1 0.1854 0.6682 0.9423 1
O O18 1 0.1959 0.1957 0.4320 1
O O19 1 0.2108 0.6837 0.4328 1
O O20 1 0.4211 0.9569 0.6804 1
O O21 1 0.4214 0.9403 0.1918 1
O O22 1 0.4250 0.4282 0.6924 1
O O23 1 0.4408 0.4409 0.1859 1
O O24 1 0.6814 0.1875 0.9466 1
O O25 1 0.6847 0.2082 0.4348 1
O O26 1 0.6868 0.6852 0.4348 1
O O27 1 0.6955 0.6869 0.9250 1
O O28 1 0.9407 0.9379 0.2021 1
O O29 1 0.9408 0.4177 0.1950 1
O O30 1 0.9438 0.9127 0.6902 1
O O31 1 0.9584 0.4332 0.6836 1
] | 0.392 | 0.042 | 0.1742 | 0.0474 |
MP | RbLi2(H2N)3 | data_[Rb2Li4H12N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Li 0.9800 1.4500 0.9000
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.3762]
_cell_length_b [6.9818]
_cell_length_c [7.0090]
_cell_angle_alpha [101.6135]
_cell_angle_beta [90.1307]
_cell_angle_gamma [90.1750]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [RbLi2(H2N)3]
_chemical_formula_sum '[Rb2 Li4 H12 N6]'
_cell_volume [257.6953]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 1 0.2470 0.2074 0.7733 1
Rb Rb1 1 0.7481 0.7864 0.2140 1
Li Li2 1 0.0026 0.6410 0.6469 1
Li Li3 1 0.5004 0.3576 0.3612 1
Li Li4 1 0.5034 0.6447 0.6467 1
Li Li5 1 0.9938 0.3572 0.3586 1
H H6 1 0.2438 0.8130 0.9530 1
H H7 1 0.2461 0.0040 0.3872 1
H H8 1 0.2491 0.7518 0.4208 1
H H9 1 0.2520 0.5620 0.2531 1
H H10 1 0.2562 0.5931 0.9856 1
H H11 1 0.2604 0.0828 0.1878 1
H H12 1 0.7369 0.4006 0.0179 1
H H13 1 0.7453 0.9445 0.8117 1
H H14 1 0.7497 0.2436 0.5777 1
H H15 1 0.7498 0.4314 0.7477 1
H H16 1 0.7514 0.1815 0.0487 1
H H17 1 0.7602 0.9827 0.5948 1
N N18 1 0.2411 0.1317 0.3358 1
N N19 1 0.2488 0.6015 0.4025 1
N N20 1 0.2550 0.6709 0.8759 1
N N21 1 0.7402 0.3228 0.1272 1
N N22 1 0.7487 0.3941 0.5976 1
N N23 1 0.7567 0.8700 0.6692 1
] | 2.212 | 0.006 | 0.4776 | 0.0101 |
MP | Li4SiO4 | data_[Li8Si2O8]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2324]
_cell_length_b [5.3890]
_cell_length_c [6.1431]
_cell_angle_alpha [88.5539]
_cell_angle_beta [89.8554]
_cell_angle_gamma [89.6598]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4SiO4]
_chemical_formula_sum '[Li8 Si2 O8]'
_cell_volume [173.1606]
_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 0.0623 0.9985 0.2768 1
Li Li1 1 0.0837 0.5267 0.4249 1
Li Li2 1 0.1926 0.8025 0.9724 1
Li Li3 1 0.3872 0.8465 0.5543 1
Li Li4 1 0.4066 0.2950 0.2291 1
Li Li5 1 0.8004 0.1759 0.5357 1
Li Li6 1 0.8169 0.6558 0.7612 1
Li Li7 1 0.8308 0.1988 0.9904 1
Si Si8 1 0.3225 0.3198 0.7532 1
Si Si9 1 0.6707 0.6869 0.2463 1
O O10 1 0.1971 0.6013 0.7256 1
O O11 1 0.2163 0.1726 0.9748 1
O O12 1 0.2284 0.1810 0.5223 1
O O13 1 0.3526 0.6924 0.2485 1
O O14 1 0.6345 0.3362 0.7613 1
O O15 1 0.7664 0.3918 0.2648 1
O O16 1 0.7668 0.8285 0.4689 1
O O17 1 0.8100 0.8328 0.0420 1
] | 5.244 | 0.03 | 0.6851 | 0.0364 |
MP | CaCl2 | data_[Ca4Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.7445]
_cell_length_b [6.7445]
_cell_length_c [6.7445]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CaCl2]
_chemical_formula_sum '[Ca4 Cl8]'
_cell_volume [306.7949]
_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 0.0000 0.0000 0.0000 1
Cl Cl1 8 0.2500 0.2500 0.2500 1
] | 4.88 | 0.042 | 0.6671 | 0.0474 |
MP | K3LiPb4 | data_[K12Li4Pb16]
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
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [7.3267]
_cell_length_b [16.3533]
_cell_length_c [10.3584]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [K3LiPb4]
_chemical_formula_sum '[K12 Li4 Pb16]'
_cell_volume [1241.1037]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0000 0.3897 0.5476 1
K K1 4 0.0000 0.2313 0.2500 1
Li Li2 4 0.0000 0.0000 0.0000 1
Pb Pb3 8 0.0000 0.1753 0.5996 1
Pb Pb4 8 0.2163 0.0392 0.7500 1
] | 0.608 | 0.001 | 0.2327 | 0.0024 |
MP | Zn7GeN6 | data_[Zn28Ge4N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ge 2.0100 1.2500 0.7700
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [10.5564]
_cell_length_b [5.7465]
_cell_length_c [12.5172]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Zn7GeN6]
_chemical_formula_sum '[Zn28 Ge4 N24]'
_cell_volume [759.3235]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 8 0.0301 0.2471 0.9575 1
Zn Zn1 8 0.2056 0.3200 0.4256 1
Zn Zn2 8 0.2399 0.3475 0.1557 1
Zn Zn3 4 0.0000 0.4225 0.7500 1
Ge Ge4 4 0.0000 0.0866 0.2500 1
N N5 8 0.0698 0.1374 0.6550 1
N N6 8 0.1280 0.3052 0.2833 1
N N7 8 0.1762 0.3882 0.0086 1
] | 0.343 | 0.093 | 0.1589 | 0.0879 |
MP | Ge2O3 | data_[Ge2O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.7741]
_cell_length_b [3.7741]
_cell_length_c [3.7741]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Ge2O3]
_chemical_formula_sum '[Ge2 O3]'
_cell_volume [53.7597]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ge Ge0 1 0.0000 0.0000 0.0000 1
Ge Ge1 1 0.5000 0.5000 0.5000 1
O O2 3 0.0000 0.5000 0.5000 1
] | 0.682 | 0.454 | 0.2502 | 0.2774 |
MP | Na4Fe3P4O15 | data_[Na16Fe12P16O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [18.4441]
_cell_length_b [10.8144]
_cell_length_c [6.6058]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Na4Fe3P4O15]
_chemical_formula_sum '[Na16 Fe12 P16 O60]'
_cell_volume [1317.6163]
_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 0.0088 0.4811 0.3352 1
Na Na1 4 0.0363 0.0436 0.2005 1
Na Na2 4 0.1039 0.7671 0.9617 1
Na Na3 4 0.2048 0.2467 0.3739 1
Fe Fe4 4 0.1406 0.4953 0.6198 1
Fe Fe5 4 0.1641 0.0026 0.6369 1
Fe Fe6 4 0.2400 0.7454 0.3533 1
P P7 4 0.0511 0.2280 0.6705 1
P P8 4 0.0660 0.7585 0.4850 1
P P9 4 0.1801 0.4900 0.1124 1
P P10 4 0.2047 0.0025 0.1245 1
O O11 4 0.0086 0.1451 0.5263 1
O O12 4 0.0143 0.2029 0.8971 1
O O13 4 0.0437 0.3671 0.6269 1
O O14 4 0.0548 0.6334 0.5915 1
O O15 4 0.0817 0.8625 0.6370 1
O O16 4 0.1209 0.7535 0.3124 1
O O17 4 0.1285 0.5139 0.9320 1
O O18 4 0.1306 0.1893 0.6934 1
O O19 4 0.1362 0.4633 0.3070 1
O O20 4 0.1522 0.9767 0.9484 1
O O21 4 0.1599 0.0334 0.3164 1
O O22 4 0.2318 0.6049 0.1342 1
O O23 4 0.2333 0.3777 0.0800 1
O O24 4 0.2412 0.6120 0.5843 1
O O25 4 0.2434 0.3878 0.6483 1
] | 0.098 | 0.196 | 0.0634 | 0.1537 |
MP | TeWSe | data_[Te4W4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.4378]
_cell_length_b [3.4378]
_cell_length_c [39.1869]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [TeWSe]
_chemical_formula_sum '[Te4 W4 Se4]'
_cell_volume [401.0788]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 2 0.3333 0.6667 0.3294 1
Te Te1 2 0.3333 0.6667 0.2342 1
W W2 2 0.3333 0.6667 0.0939 1
W W3 2 0.3333 0.6667 0.7182 1
Se Se4 2 0.3333 0.6667 0.9480 1
Se Se5 2 0.3333 0.6667 0.8641 1
] | 0.893 | 0.043 | 0.2947 | 0.0483 |
MP | Li5InO4 | data_[Li40In8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.4213]
_cell_length_b [9.5053]
_cell_length_c [9.6101]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Li5InO4]
_chemical_formula_sum '[Li40 In8 O32]'
_cell_volume [860.6139]
_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 0.1117 0.6001 0.1389 1
Li Li1 8 0.1243 0.6396 0.8846 1
Li Li2 8 0.1248 0.1082 0.8358 1
Li Li3 8 0.1465 0.6341 0.6181 1
Li Li4 8 0.1567 0.1188 0.3982 1
In In5 8 0.1016 0.1487 0.1213 1
O O6 8 0.0044 0.7397 0.0287 1
O O7 8 0.0265 0.5064 0.7563 1
O O8 8 0.2407 0.0231 0.9999 1
O O9 8 0.2493 0.7473 0.2522 1
] | 2.641 | 0.014 | 0.5183 | 0.0199 |
MP | TiH12N2(O2F3)2 | data_[Ti2H24N4O8F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.2725]
_cell_length_b [10.1307]
_cell_length_c [7.4948]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.4780]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TiH12N2(O2F3)2]
_chemical_formula_sum '[Ti2 H24 N4 O8 F12]'
_cell_volume [446.1619]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.0000 0.0000 0.0000 1
H H1 4 0.1567 0.6255 0.1660 1
H H2 4 0.1798 0.6266 0.9600 1
H H3 4 0.2359 0.2365 0.7792 1
H H4 4 0.3293 0.0555 0.5987 1
H H5 4 0.4442 0.1213 0.8810 1
H H6 4 0.4849 0.7270 0.1791 1
N N7 4 0.3909 0.1980 0.7830 1
O O8 4 0.2617 0.6072 0.0966 1
O O9 4 0.3691 0.1522 0.5989 1
F F10 4 0.0060 0.6395 0.3311 1
F F11 4 0.0571 0.6179 0.7066 1
F F12 4 0.3165 0.0223 0.0590 1
] | 3.838 | 0.118 | 0.6076 | 0.1053 |
MP | Mn6O7F5 | data_[Mn12O14F10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.2940]
_cell_length_b [6.2814]
_cell_length_c [7.9316]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.7953]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Mn6O7F5]
_chemical_formula_sum '[Mn12 O14 F10]'
_cell_volume [413.3177]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0022 0.0000 0.4947 1
Mn Mn1 2 0.1564 0.5000 0.1897 1
Mn Mn2 2 0.1633 0.5000 0.6547 1
Mn Mn3 2 0.3336 0.0000 0.8341 1
Mn Mn4 2 0.3418 0.0000 0.3274 1
Mn Mn5 2 0.4962 0.5000 0.0036 1
O O6 4 0.1662 0.1970 0.6662 1
O O7 4 0.3338 0.3060 0.3301 1
O O8 4 0.4997 0.1962 0.0047 1
O O9 2 0.0658 0.5000 0.3825 1
F F10 2 0.1177 0.0000 0.2989 1
F F11 2 0.2198 0.0000 0.0272 1
F F12 2 0.2677 0.5000 0.9465 1
F F13 2 0.3883 0.5000 0.6998 1
F F14 2 0.4479 0.0000 0.6389 1
] | 0.001 | 0.057 | 0.0017 | 0.0602 |
MP | TbScS3 | data_[Tb4Sc4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Sc 1.3600 1.6000 0.8850
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.0472]
_cell_length_b [9.5558]
_cell_length_c [6.4110]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TbScS3]
_chemical_formula_sum '[Tb4 Sc4 S12]'
_cell_volume [431.7276]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.1007 0.2500 0.0409 1
Sc Sc1 4 0.0000 0.0000 0.5000 1
S S2 8 0.1868 0.5705 0.8251 1
S S3 4 0.0467 0.7500 0.3570 1
] | 1.77 | 0.0 | 0.4285 | 0.0 |
MP | PNO3 | data_[P8N8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pccn]
_cell_length_a [6.0180]
_cell_length_b [13.8988]
_cell_length_c [10.5578]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [PNO3]
_chemical_formula_sum '[P8 N8 O24]'
_cell_volume [883.0955]
_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
[
P P0 8 0.0864 0.7107 0.1688 1
N N1 8 0.0794 0.5150 0.5785 1
O O2 8 0.0055 0.6923 0.0398 1
O O3 8 0.0117 0.6843 0.2966 1
O O4 8 0.0231 0.0616 0.8497 1
] | 0.271 | 0.782 | 0.1347 | 0.3926 |
MP | ReBi3O8 | data_[Re8Bi24O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [11.7541]
_cell_length_b [11.7541]
_cell_length_c [11.7541]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [ReBi3O8]
_chemical_formula_sum '[Re8 Bi24 O64]'
_cell_volume [1623.9365]
_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
[
Re Re0 4 0.1149 0.8851 0.3851 1
Re Re1 4 0.1197 0.1197 0.1197 1
Bi Bi2 12 0.1098 0.8536 0.8554 1
Bi Bi3 12 0.1156 0.1545 0.6360 1
O O4 12 0.0036 0.2606 0.5308 1
O O5 12 0.0036 0.2582 0.7709 1
O O6 12 0.0543 0.1434 0.2520 1
O O7 12 0.0584 0.8816 0.2472 1
O O8 4 0.0279 0.9721 0.4721 1
O O9 4 0.0331 0.0331 0.0331 1
O O10 4 0.2137 0.7137 0.7863 1
O O11 4 0.2290 0.2710 0.7290 1
] | 2.728 | 0.0 | 0.5258 | 0.0 |
MP | CrO3 | data_[Cr4O12]
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 [Ama2]
_cell_length_a [5.7875]
_cell_length_b [8.4050]
_cell_length_c [5.0798]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [CrO3]
_chemical_formula_sum '[Cr4 O12]'
_cell_volume [247.1022]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 4 0.2500 0.1050 0.9888 1
O O1 4 0.0000 0.0000 0.0918 1
O O2 4 0.2500 0.1288 0.6789 1
O O3 4 0.2500 0.2762 0.1245 1
] | 2.042 | 0.057 | 0.4598 | 0.0602 |
MP | Mn5VO8 | data_[Mn20V4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.9052]
_cell_length_b [6.3178]
_cell_length_c [5.5104]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1830]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mn5VO8]
_chemical_formula_sum '[Mn20 V4 O32]'
_cell_volume [682.0563]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 8 0.1326 0.2438 0.2556 1
Mn Mn1 4 0.0000 0.2483 0.5000 1
Mn Mn2 4 0.1322 0.5000 0.7597 1
Mn Mn3 2 0.0000 0.0000 0.0000 1
Mn Mn4 2 0.0000 0.5000 0.0000 1
V V5 4 0.2139 0.0000 0.8050 1
O O6 8 0.0573 0.2770 0.8939 1
O O7 8 0.1835 0.2245 0.6376 1
O O8 4 0.0559 0.0000 0.3249 1
O O9 4 0.0699 0.5000 0.3927 1
O O10 4 0.1855 0.0000 0.0881 1
O O11 4 0.1936 0.5000 0.1358 1
] | 0.495 | 0.011 | 0.2037 | 0.0164 |
MP | NdZnSbO | data_[Nd2Zn2Sb2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Zn 1.6500 1.3500 0.8800
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.1938]
_cell_length_b [4.1938]
_cell_length_c [9.6543]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [NdZnSbO]
_chemical_formula_sum '[Nd2 Zn2 Sb2 O2]'
_cell_volume [169.8003]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 2 0.0000 0.5000 0.8839 1
Zn Zn1 2 0.0000 0.0000 0.5000 1
Sb Sb2 2 0.0000 0.5000 0.3169 1
O O3 2 0.0000 0.0000 0.0000 1
] | 0.185 | 0.0 | 0.1022 | 0.0 |
MP | LiPr2RuO6 | data_[Li2Pr4Ru2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Pr 1.1300 1.8500 1.0600
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5115]
_cell_length_b [5.8023]
_cell_length_c [9.5389]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.8179]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiPr2RuO6]
_chemical_formula_sum '[Li2 Pr4 Ru2 O12]'
_cell_volume [250.4346]
_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 0.5000 0.0000 0.5000 1
Pr Pr1 4 0.2664 0.5667 0.2513 1
Ru Ru2 2 0.0000 0.0000 0.0000 1
O O3 4 0.1504 0.5263 0.7438 1
O O4 4 0.2357 0.2129 0.5505 1
O O5 4 0.3386 0.6888 0.5468 1
] | 0.301 | 0.0 | 0.1451 | 0.0 |
MP | RbBePO4 | data_[Rb4Be4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Be 1.5700 1.0500 0.5900
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 [8.6500]
_cell_length_b [8.7391]
_cell_length_c [5.0625]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [RbBePO4]
_chemical_formula_sum '[Rb4 Be4 P4 O16]'
_cell_volume [382.6859]
_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 0.0005 0.7079 0.0052 1
Be Be1 4 0.1777 0.9071 0.5008 1
P P2 4 0.1863 0.0803 0.9998 1
O O3 4 0.0101 0.0977 0.9961 1
O O4 4 0.2391 0.9588 0.7939 1
O O5 4 0.2391 0.7353 0.4287 1
O O6 4 0.2429 0.0283 0.2769 1
] | 4.963 | 0.0 | 0.6713 | 0.0 |
MP | Y3Al5O12 | data_[Y24Al40O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.1282]
_cell_length_b [12.1282]
_cell_length_c [12.1282]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Y3Al5O12]
_chemical_formula_sum '[Y24 Al40 O96]'
_cell_volume [1783.9621]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 24 0.0000 0.2500 0.1250 1
Al Al1 24 0.0000 0.2500 0.3750 1
Al Al2 16 0.0000 0.0000 0.0000 1
O O3 96 0.0305 0.0501 0.6490 1
] | 4.576 | 0.0 | 0.651 | 0.0 |
MP | Ni2P2O7 | data_[Ni4P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.5139]
_cell_length_b [9.9934]
_cell_length_c [5.2667]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.4733]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ni2P2O7]
_chemical_formula_sum '[Ni4 P4 O14]'
_cell_volume [235.5606]
_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
[
Ni Ni0 4 0.0962 0.1567 0.9170 1
P P1 4 0.3579 0.6114 0.1574 1
O O2 4 0.1200 0.6792 0.9638 1
O O3 4 0.2133 0.5415 0.3710 1
O O4 4 0.3827 0.2035 0.2382 1
O O5 2 0.5000 0.0000 0.5000 1
] | 1.559 | 0.0 | 0.4016 | 0.0 |
MP | RbAu(SO4)2 | data_[Rb1Au1S2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Au 2.5400 1.3500 1.0700
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.3562]
_cell_length_b [5.1682]
_cell_length_c [9.0377]
_cell_angle_alpha [76.9562]
_cell_angle_beta [88.3091]
_cell_angle_gamma [74.3116]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [RbAu(SO4)2]
_chemical_formula_sum '[Rb1 Au1 S2 O8]'
_cell_volume [190.7271]
_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 1 0.0000 0.5000 0.0000 1
Au Au1 1 0.0000 0.0000 0.5000 1
S S2 2 0.4494 0.1235 0.7311 1
O O3 2 0.2210 0.2349 0.5892 1
O O4 2 0.2518 0.0887 0.3103 1
O O5 2 0.3200 0.9619 0.8578 1
O O6 2 0.4766 0.6333 0.2425 1
] | 1.715 | 0.0 | 0.4218 | 0.0 |
MP | Ge(SbTe2)2 | data_[Ge3Sb6Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Sb 2.0500 1.4500 0.8300
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.3095]
_cell_length_b [4.3095]
_cell_length_c [41.6912]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ge(SbTe2)2]
_chemical_formula_sum '[Ge3 Sb6 Te12]'
_cell_volume [670.5347]
_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
[
Ge Ge0 3 0.0000 0.0000 0.5705 1
Sb Sb1 3 0.0000 0.0000 0.4265 1
Sb Sb2 3 0.0000 0.0000 0.9980 1
Te Te3 3 0.0000 0.0000 0.1342 1
Te Te4 3 0.0000 0.0000 0.2897 1
Te Te5 3 0.0000 0.0000 0.7114 1
Te Te6 3 0.0000 0.0000 0.8698 1
] | 0.243 | 0.007 | 0.1246 | 0.0115 |
MP | MgAlMoS4 | data_[Mg4Al4Mo4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
Mo 2.1600 1.4500 0.7750
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.2702]
_cell_length_b [7.4200]
_cell_length_c [10.3754]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [MgAlMoS4]
_chemical_formula_sum '[Mg4 Al4 Mo4 S16]'
_cell_volume [559.7024]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.2500 0.3731 1
Al Al1 4 0.2500 0.2500 0.7500 1
Mo Mo2 4 0.0000 0.0000 0.0000 1
S S3 8 0.0000 0.0276 0.7583 1
S S4 8 0.2311 0.2500 0.9841 1
] | 0.277 | 0.189 | 0.1368 | 0.1497 |
MP | Dy3Ga5O12 | data_[Dy24Ga40O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.4115]
_cell_length_b [12.4115]
_cell_length_c [12.4115]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Dy3Ga5O12]
_chemical_formula_sum '[Dy24 Ga40 O96]'
_cell_volume [1911.9327]
_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 24 0.0000 0.2500 0.1250 1
Ga Ga1 24 0.0000 0.2500 0.3750 1
Ga Ga2 16 0.0000 0.0000 0.0000 1
O O3 96 0.0269 0.9443 0.8496 1
] | 3.513 | 0.0 | 0.5861 | 0.0 |
MP | AgCl | data_[Ag4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [5.6224]
_cell_length_b [5.6224]
_cell_length_c [5.6224]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [AgCl]
_chemical_formula_sum '[Ag4 Cl4]'
_cell_volume [177.7315]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.0000 0.0000 0.0000 1
Cl Cl1 4 0.0000 0.0000 0.5000 1
] | 0.952 | 0.0 | 0.306 | 0.0 |
MP | TeHO3 | data_[Te8H8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [4.9898]
_cell_length_b [11.5233]
_cell_length_c [9.7316]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.7729]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [TeHO3]
_chemical_formula_sum '[Te8 H8 O24]'
_cell_volume [480.7789]
_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
[
Te Te0 2 0.5644 0.3647 0.0439 1
Te Te1 2 0.8153 0.3483 0.6661 1
Te Te2 2 0.9726 0.1376 0.9511 1
Te Te3 2 0.9828 0.1527 0.3300 1
H H4 2 0.0693 0.3841 0.5159 1
H H5 2 0.4169 0.0636 0.8146 1
H H6 2 0.5347 0.4467 0.2820 1
H H7 2 0.5350 0.1248 0.5080 1
O O8 2 0.0473 0.3089 0.5583 1
O O9 2 0.1708 0.4174 0.8539 1
O O10 2 0.2099 0.0051 0.9582 1
O O11 2 0.3612 0.2295 0.0857 1
O O12 2 0.4282 0.1945 0.4445 1
O O13 2 0.4557 0.4680 0.1689 1
O O14 2 0.6146 0.0369 0.8264 1
O O15 2 0.6791 0.2706 0.9085 1
O O16 2 0.7471 0.4995 0.5121 1
O O17 2 0.9429 0.3151 0.2334 1
O O18 2 0.9697 0.1868 0.7599 1
O O19 2 0.9910 0.0839 0.1489 1
] | 2.058 | 0.043 | 0.4615 | 0.0483 |
MP | Li2CuP6H20C2(N3O11)2 | data_[Li2Cu1P6H20C2N6O22]
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
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-1]
_cell_length_a [7.6279]
_cell_length_b [9.3457]
_cell_length_c [9.5744]
_cell_angle_alpha [85.2374]
_cell_angle_beta [70.5544]
_cell_angle_gamma [71.9556]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2CuP6H20C2(N3O11)2]
_chemical_formula_sum '[Li2 Cu1 P6 H20 C2 N6 O22]'
_cell_volume [611.8042]
_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 0.1738 0.0590 0.1514 1
Cu Cu1 1 0.5000 0.5000 0.5000 1
P P2 2 0.2765 0.8201 0.6561 1
P P3 2 0.3263 0.7984 0.3445 1
P P4 2 0.4304 0.0032 0.7971 1
H H5 2 0.0785 0.1967 0.5693 1
H H6 2 0.1006 0.5750 0.6310 1
H H7 2 0.1409 0.7092 0.9535 1
H H8 2 0.1630 0.4028 0.6029 1
H H9 2 0.1908 0.7259 0.1161 1
H H10 2 0.2044 0.4649 0.8557 1
H H11 2 0.2049 0.2286 0.4106 1
H H12 2 0.2781 0.3084 0.9558 1
H H13 2 0.3212 0.5095 0.2353 1
H H14 2 0.3665 0.3316 0.1646 1
C C15 2 0.2423 0.5085 0.0507 1
N N16 2 0.1875 0.6586 0.0391 1
N N17 2 0.2340 0.4218 0.9501 1
N N18 2 0.3023 0.4451 0.1638 1
O O19 2 0.0951 0.8124 0.7766 1
O O20 2 0.1059 0.2779 0.5026 1
O O21 2 0.1867 0.4810 0.6532 1
O O22 2 0.1942 0.8642 0.2543 1
O O23 2 0.2206 0.8784 0.5070 1
O O24 2 0.2718 0.0502 0.9408 1
O O25 2 0.3418 0.9624 0.6787 1
O O26 2 0.3797 0.1162 0.2116 1
O O27 2 0.3831 0.6291 0.3583 1
O O28 2 0.4537 0.6824 0.6208 1
O O29 2 0.4740 0.1563 0.7180 1
] | 0.452 | 0.047 | 0.1918 | 0.0518 |
MP | CrP3H17N3O13 | data_[Cr4P12H68N12O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.5987]
_cell_length_b [10.8407]
_cell_length_c [15.8843]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.6154]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CrP3H17N3O13]
_chemical_formula_sum '[Cr4 P12 H68 N12 O52]'
_cell_volume [1360.2862]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 2 0.0000 0.0000 0.0000 1
Cr Cr1 2 0.5000 0.0000 0.5000 1
P P2 4 0.1486 0.5848 0.1397 1
P P3 4 0.3579 0.1323 0.7567 1
P P4 4 0.3929 0.5995 0.3678 1
H H5 4 0.0136 0.0629 0.8400 1
H H6 4 0.0137 0.7495 0.2124 1
H H7 4 0.0966 0.1221 0.5976 1
H H8 4 0.1018 0.6521 0.8027 1
H H9 4 0.1320 0.5603 0.3972 1
H H10 4 0.1556 0.7170 0.5594 1
H H11 4 0.2084 0.1180 0.4387 1
H H12 4 0.2114 0.1618 0.1438 1
H H13 4 0.2633 0.6234 0.0043 1
H H14 4 0.2737 0.1347 0.0696 1
H H15 4 0.2985 0.6132 0.6371 1
H H16 4 0.3195 0.7190 0.9488 1
H H17 4 0.3560 0.1018 0.9018 1
H H18 4 0.3716 0.2126 0.5141 1
H H19 4 0.3720 0.1012 0.3203 1
H H20 4 0.3856 0.7121 0.2415 1
H H21 4 0.4474 0.5323 0.8157 1
N N22 4 0.1926 0.0661 0.6511 1
N N23 4 0.3234 0.6398 0.2481 1
N N24 4 0.3803 0.0541 0.8559 1
O O25 4 0.0058 0.6655 0.7321 1
O O26 4 0.0079 0.1106 0.3620 1
O O27 4 0.0379 0.5088 0.3887 1
O O28 4 0.1464 0.6385 0.0497 1
O O29 4 0.1708 0.1359 0.0728 1
O O30 4 0.1796 0.6259 0.5745 1
O O31 4 0.2823 0.6434 0.4023 1
O O32 4 0.3143 0.2346 0.2596 1
O O33 4 0.3183 0.6284 0.9658 1
O O34 4 0.3366 0.1272 0.4843 1
O O35 4 0.4019 0.0155 0.3497 1
O O36 4 0.4264 0.1490 0.0618 1
O O37 4 0.4820 0.6119 0.7412 1
] | 2.726 | 0.201 | 0.5257 | 0.1566 |
MP | Li3BH6 | data_[Li18B6H36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [7.4667]
_cell_length_b [7.4667]
_cell_length_c [8.6313]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Li3BH6]
_chemical_formula_sum '[Li18 B6 H36]'
_cell_volume [416.7321]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 18 0.0493 0.2726 0.6923 1
B B1 3 0.0000 0.0000 0.0000 1
B B2 3 0.0000 0.0000 0.5000 1
H H3 18 0.0194 0.1676 0.9025 1
H H4 18 0.0241 0.1708 0.4066 1
] | 0.902 | 0.343 | 0.2965 | 0.2292 |
MP | DySbPt | data_[Dy4Sb4Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Sb 2.0500 1.4500 0.8300
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.6153]
_cell_length_b [6.6153]
_cell_length_c [6.6153]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [DySbPt]
_chemical_formula_sum '[Dy4 Sb4 Pt4]'
_cell_volume [289.5008]
_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
[
Dy Dy0 4 0.0000 0.0000 0.5000 1
Sb Sb1 4 0.0000 0.0000 0.0000 1
Pt Pt2 4 0.2500 0.2500 0.7500 1
] | 0.049 | 0.0 | 0.0371 | 0.0 |
MP | SbPO4 | data_[Sb2P2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.8734]
_cell_length_b [6.8849]
_cell_length_c [5.2882]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.6144]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [SbPO4]
_chemical_formula_sum '[Sb2 P2 O8]'
_cell_volume [176.2545]
_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 2 0.1913 0.7500 0.1917 1
P P1 2 0.2755 0.2500 0.3880 1
O O2 4 0.1755 0.0709 0.2304 1
O O3 2 0.1745 0.2500 0.6604 1
O O4 2 0.4017 0.7500 0.5548 1
] | 4.002 | 0.0 | 0.6179 | 0.0 |
MP | Rb2Pd3S4 | data_[Rb8Pd12S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Pd 2.2000 1.4000 0.8462
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [6.3692]
_cell_length_b [10.7769]
_cell_length_c [13.3921]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Rb2Pd3S4]
_chemical_formula_sum '[Rb8 Pd12 S16]'
_cell_volume [919.2347]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.0000 0.0000 0.1586 1
Pd Pd1 8 0.2500 0.2500 0.0000 1
Pd Pd2 4 0.0000 0.0000 0.5000 1
S S3 16 0.0000 0.1681 0.3854 1
] | 1.185 | 0.0 | 0.3466 | 0.0 |
MP | MnF3 | data_[Mn4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [4.9997]
_cell_length_b [4.9997]
_cell_length_c [8.7762]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [MnF3]
_chemical_formula_sum '[Mn4 F12]'
_cell_volume [219.3821]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.0000 0.1737 1
F F1 8 0.1993 0.1993 0.3138 1
F F2 4 0.1732 0.1732 0.0000 1
] | 1.07 | 0.043 | 0.3273 | 0.0483 |
MP | Li5V3(NiO5)2 | data_[Li5V3Ni2O10]
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
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0697]
_cell_length_b [5.2022]
_cell_length_c [7.9256]
_cell_angle_alpha [106.9686]
_cell_angle_beta [102.6651]
_cell_angle_gamma [100.6192]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li5V3(NiO5)2]
_chemical_formula_sum '[Li5 V3 Ni2 O10]'
_cell_volume [188.0324]
_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 0.1884 0.9306 0.4240 1
Li Li1 2 0.3808 0.2858 0.7697 1
Li Li2 1 0.5000 0.5000 0.5000 1
V V3 2 0.3198 0.1058 0.1184 1
V V4 1 0.0000 0.5000 0.0000 1
Ni Ni5 2 0.0866 0.6787 0.6830 1
O O6 2 0.0481 0.1097 0.8727 1
O O7 2 0.1444 0.3077 0.5505 1
O O8 2 0.2432 0.4668 0.2240 1
O O9 2 0.3495 0.7342 0.9569 1
O O10 2 0.4776 0.9080 0.6729 1
] | 1.307 | 0.095 | 0.3658 | 0.0893 |
MP | KScTl2F6 | data_[K4Sc4Tl8F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sc 1.3600 1.6000 0.8850
Tl 1.6200 1.9000 1.3325
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.1699]
_cell_length_b [9.1699]
_cell_length_c [9.1699]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [KScTl2F6]
_chemical_formula_sum '[K4 Sc4 Tl8 F24]'
_cell_volume [771.0811]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0000 0.5000 1
Sc Sc1 4 0.0000 0.0000 0.0000 1
Tl Tl2 8 0.2500 0.2500 0.2500 1
F F3 24 0.0000 0.0000 0.2217 1
] | 4.623 | 0.008 | 0.6536 | 0.0128 |
MP | Ca9(Si3O16)2 | data_[Ca9Si6O32]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.3965]
_cell_length_b [10.1348]
_cell_length_c [10.6986]
_cell_angle_alpha [100.3227]
_cell_angle_beta [109.9568]
_cell_angle_gamma [101.8796]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca9(Si3O16)2]
_chemical_formula_sum '[Ca9 Si6 O32]'
_cell_volume [710.0352]
_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 2 0.1488 0.6303 0.9508 1
Ca Ca1 2 0.2203 0.6463 0.5834 1
Ca Ca2 2 0.3114 0.3320 0.4268 1
Ca Ca3 2 0.3637 0.3528 0.0629 1
Ca Ca4 1 0.5000 0.0000 0.0000 1
Si Si5 2 0.0748 0.8243 0.2203 1
Si Si6 2 0.2330 0.3592 0.7130 1
Si Si7 2 0.3364 0.6310 0.2873 1
O O8 2 0.0065 0.2281 0.9436 1
O O9 2 0.0489 0.7483 0.7381 1
O O10 2 0.0923 0.2092 0.7138 1
O O11 2 0.1180 0.4087 0.5766 1
O O12 2 0.1455 0.8576 0.8457 1
O O13 2 0.1594 0.0093 0.2642 1
O O14 2 0.1853 0.0730 0.3939 1
O O15 2 0.1999 0.5256 0.1346 1
O O16 2 0.2724 0.7791 0.3044 1
O O17 2 0.2954 0.9242 0.6224 1
O O18 2 0.3048 0.4714 0.8618 1
O O19 2 0.3309 0.5681 0.4166 1
O O20 2 0.4221 0.3159 0.6829 1
O O21 2 0.4427 0.9332 0.7306 1
O O22 2 0.4489 0.7804 0.9935 1
O O23 2 0.4610 0.3212 0.2785 1
] | 0.032 | 0.413 | 0.0266 | 0.2603 |
MP | Ba2Ge2Se5 | data_[Ba8Ge8Se20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ge 2.0100 1.2500 0.7700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.8499]
_cell_length_b [9.2491]
_cell_length_c [9.4040]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba2Ge2Se5]
_chemical_formula_sum '[Ba8 Ge8 Se20]'
_cell_volume [1117.6720]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.1782 0.0040 0.8765 1
Ge Ge1 4 0.0362 0.7500 0.5257 1
Ge Ge2 4 0.0962 0.7500 0.1834 1
Se Se3 8 0.0582 0.5429 0.3275 1
Se Se4 4 0.0063 0.2500 0.0245 1
Se Se5 4 0.2172 0.7500 0.6179 1
Se Se6 4 0.2246 0.2500 0.6157 1
] | 1.44 | 0.0 | 0.3853 | 0.0 |
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