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 | RhF3 | data_[Rh3F9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rh 2.2800 1.3500 0.7450
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P321]
_cell_length_a [5.0144]
_cell_length_b [5.0144]
_cell_length_c [7.3199]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [150]
_chemical_formula_structural [RhF3]
_chemical_formula_sum '[Rh3 F9]'
_cell_volume [159.3938]
_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
[
Rh Rh0 2 0.3333 0.6667 0.6606 1
Rh Rh1 1 0.0000 0.0000 0.0000 1
F F2 6 0.0358 0.7019 0.8218 1
F F3 3 0.0000 0.3469 0.5000 1
] | 0.57 | 0.106 | 0.2233 | 0.0971 |
MP | SrCa3(PbO4)2 | data_[Sr1Ca3Pb2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.9718]
_cell_length_b [3.4554]
_cell_length_c [10.0306]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2547]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [SrCa3(PbO4)2]
_chemical_formula_sum '[Sr1 Ca3 Pb2 O8]'
_cell_volume [206.9830]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.4272 0.5000 0.8190 1
Ca Ca1 1 0.0736 0.5000 0.3166 1
Ca Ca2 1 0.5751 0.5000 0.1861 1
Ca Ca3 1 0.9297 0.5000 0.6742 1
Pb Pb4 1 0.5026 0.0000 0.4955 1
Pb Pb5 1 0.9986 0.0000 0.0044 1
O O6 1 0.1211 0.0000 0.8005 1
O O7 1 0.2370 0.5000 0.0552 1
O O8 1 0.2618 0.5000 0.5449 1
O O9 1 0.3600 0.0000 0.2986 1
O O10 1 0.6509 0.0000 0.6913 1
O O11 1 0.7393 0.5000 0.4472 1
O O12 1 0.7625 0.5000 0.9626 1
O O13 1 0.8605 0.0000 0.2040 1
] | 1.923 | 0.005 | 0.4465 | 0.0088 |
MP | Sm2Sb3Pd | data_[Sm2Sb3Pd1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Sb 2.0500 1.4500 0.8300
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [15.0936]
_cell_length_b [15.0936]
_cell_length_c [35.4714]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Sm2Sb3Pd]
_chemical_formula_sum '[Sm2 Sb3 Pd1]'
_cell_volume [8080.9384]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 2 0.5000 0.5000 0.2369 1
Sb Sb1 2 0.5000 0.5000 0.3127 1
Sb Sb2 1 0.5000 0.5000 0.0000 1
Pd Pd3 1 0.5000 0.5000 0.5000 1
] | 0.148 | 3.354 | 0.0866 | 0.8292 |
MP | Fe3(SiO4)2 | data_[Fe6Si4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8849]
_cell_length_b [4.8906]
_cell_length_c [10.3222]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0883]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Fe3(SiO4)2]
_chemical_formula_sum '[Fe6 Si4 O16]'
_cell_volume [297.0261]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.2598 0.0048 0.2274 1
Fe Fe1 2 0.0000 0.0000 0.5000 1
Si Si2 4 0.2492 0.5574 0.4041 1
O O3 4 0.0314 0.7245 0.3304 1
O O4 4 0.2351 0.2258 0.3922 1
O O5 4 0.2402 0.6669 0.5539 1
O O6 4 0.4556 0.6968 0.3198 1
] | 1.484 | 0.058 | 0.3914 | 0.061 |
MP | K3Mo4O16F | data_[K6Mo8O32F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.9969]
_cell_length_b [10.5546]
_cell_length_c [10.8712]
_cell_angle_alpha [104.5429]
_cell_angle_beta [98.9387]
_cell_angle_gamma [104.7573]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K3Mo4O16F]
_chemical_formula_sum '[K6 Mo8 O32 F2]'
_cell_volume [834.9654]
_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 0.1840 0.6140 0.3559 1
K K1 2 0.3481 0.6474 0.9680 1
K K2 2 0.3795 0.0020 0.6670 1
Mo Mo3 2 0.0959 0.2928 0.0049 1
Mo Mo4 2 0.0994 0.9357 0.2862 1
Mo Mo5 2 0.2292 0.0209 0.0134 1
Mo Mo6 2 0.3565 0.2560 0.3240 1
O O7 2 0.0365 0.0637 0.9074 1
O O8 2 0.0519 0.4318 0.1070 1
O O9 2 0.0824 0.7578 0.1577 1
O O10 2 0.0943 0.1091 0.6602 1
O O11 2 0.1002 0.7711 0.6767 1
O O12 2 0.1386 0.1348 0.3431 1
O O13 2 0.1624 0.8389 0.9360 1
O O14 2 0.2125 0.2185 0.1266 1
O O15 2 0.2664 0.9177 0.4008 1
O O16 2 0.2843 0.3699 0.9546 1
O O17 2 0.3095 0.3707 0.6653 1
O O18 2 0.3212 0.4118 0.3897 1
O O19 2 0.3242 0.0344 0.1890 1
O O20 2 0.4052 0.0891 0.9488 1
O O21 2 0.4338 0.3328 0.7076 1
O O22 2 0.4947 0.7665 0.5524 1
F F23 2 0.4465 0.6805 0.7578 1
] | 1.129 | 0.383 | 0.3374 | 0.2473 |
MP | Sm2AgSb3 | data_[Sm2Ag1Sb3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Ag 1.9300 1.6000 1.0867
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [9.2566]
_cell_length_b [9.2566]
_cell_length_c [40.6546]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Sm2AgSb3]
_chemical_formula_sum '[Sm2 Ag1 Sb3]'
_cell_volume [3483.4787]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 2 0.5000 0.5000 0.2428 1
Ag Ag1 1 0.5000 0.5000 0.5000 1
Sb Sb2 2 0.5000 0.5000 0.3092 1
Sb Sb3 1 0.5000 0.5000 0.0000 1
] | 0.11 | 3.023 | 0.0692 | 0.7934 |
MP | Ba3Bi(BO2)9 | data_[Ba6Bi2B18O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Bi 2.0200 1.6000 1.0350
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [7.3088]
_cell_length_b [7.3088]
_cell_length_c [17.6296]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Ba3Bi(BO2)9]
_chemical_formula_sum '[Ba6 Bi2 B18 O36]'
_cell_volume [815.5843]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.3333 0.6667 0.1337 1
Ba Ba1 2 0.0000 0.0000 0.2500 1
Bi Bi2 2 0.0000 0.0000 0.0000 1
B B3 12 0.1651 0.7134 0.5863 1
B B4 6 0.1184 0.4953 0.7500 1
O O5 12 0.0022 0.7482 0.5855 1
O O6 12 0.1247 0.5028 0.5862 1
O O7 6 0.0786 0.6671 0.2500 1
O O8 6 0.1672 0.7080 0.7500 1
] | 4.286 | 0.01 | 0.6348 | 0.0152 |
MP | Li3Al(CoO3)2 | data_[Li3Al1Co2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [2.9061]
_cell_length_b [2.9061]
_cell_length_c [14.4655]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Li3Al(CoO3)2]
_chemical_formula_sum '[Li3 Al1 Co2 O6]'
_cell_volume [105.7960]
_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 0.3333 0.6667 0.1668 1
Li Li1 1 0.0000 0.0000 0.5000 1
Al Al2 1 0.0000 0.0000 0.0000 1
Co Co3 2 0.3333 0.6667 0.6665 1
O O4 2 0.0000 0.0000 0.2562 1
O O5 2 0.3333 0.6667 0.9301 1
O O6 2 0.3333 0.6667 0.4106 1
] | 0.86 | 0.05 | 0.2882 | 0.0544 |
MP | LiB3H3SeO9 | data_[Li8B24H24Se8O72]
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
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [11.4845]
_cell_length_b [8.9632]
_cell_length_c [14.6554]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [LiB3H3SeO9]
_chemical_formula_sum '[Li8 B24 H24 Se8 O72]'
_cell_volume [1508.6045]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.1746 0.7500 1
Li Li1 4 0.0000 0.5000 0.2500 1
B B2 8 0.1434 0.4653 0.4252 1
B B3 8 0.1467 0.0439 0.9167 1
B B4 8 0.2394 0.0825 0.5490 1
H H5 8 0.0204 0.0678 0.5865 1
H H6 8 0.0296 0.4440 0.0770 1
H H7 8 0.1886 0.2615 0.3144 1
Se Se8 8 0.2454 0.3302 0.6746 1
O O9 8 0.0400 0.4317 0.3825 1
O O10 8 0.0469 0.0914 0.8738 1
O O11 8 0.1105 0.3344 0.7164 1
O O12 8 0.1387 0.0323 0.4973 1
O O13 8 0.1485 0.4589 0.0065 1
O O14 8 0.1580 0.1725 0.2810 1
O O15 8 0.2295 0.2462 0.5568 1
O O16 8 0.2317 0.0204 0.6464 1
O O17 8 0.2443 0.4208 0.3796 1
] | 0.565 | 0.095 | 0.222 | 0.0893 |
MP | TlCu7Se4 | data_[Tl2Cu14Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [14.8368]
_cell_length_b [3.9338]
_cell_length_c [10.4553]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.6059]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [TlCu7Se4]
_chemical_formula_sum '[Tl2 Cu14 Se8]'
_cell_volume [434.4487]
_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
[
Tl Tl0 2 0.4971 0.5000 0.9980 1
Cu Cu1 2 0.0230 0.0000 0.3979 1
Cu Cu2 2 0.1319 0.5000 0.6514 1
Cu Cu3 2 0.2185 0.0000 0.8942 1
Cu Cu4 2 0.2869 0.5000 0.1162 1
Cu Cu5 2 0.3199 0.0000 0.5332 1
Cu Cu6 2 0.3735 0.0000 0.3492 1
Cu Cu7 2 0.4762 0.5000 0.6019 1
Se Se8 2 0.0658 0.5000 0.8143 1
Se Se9 2 0.2405 0.0000 0.6704 1
Se Se10 2 0.2515 0.5000 0.3251 1
Se Se11 2 0.4366 0.0000 0.1882 1
] | 0.051 | 0.035 | 0.0383 | 0.0411 |
MP | Rb2NiAs2 | data_[Rb8Ni4As8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ni 1.9100 1.3500 0.7400
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [7.0778]
_cell_length_b [14.2807]
_cell_length_c [6.0425]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Rb2NiAs2]
_chemical_formula_sum '[Rb8 Ni4 As8]'
_cell_volume [610.7505]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.2070 0.7500 1
Rb Rb1 4 0.0000 0.4116 0.2500 1
Ni Ni2 4 0.0000 0.0000 0.0000 1
As As3 8 0.1732 0.0958 0.2500 1
] | 0.56 | 0.0 | 0.2208 | 0.0 |
MP | NdBi2ClO4 | data_[Nd1Bi2Cl1O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Bi 2.0200 1.6000 1.0350
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.9603]
_cell_length_b [3.9603]
_cell_length_c [9.1685]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [NdBi2ClO4]
_chemical_formula_sum '[Nd1 Bi2 Cl1 O4]'
_cell_volume [143.7976]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 1 0.0000 0.0000 0.0000 1
Bi Bi1 2 0.5000 0.5000 0.2806 1
Cl Cl2 1 0.0000 0.0000 0.5000 1
O O3 4 0.0000 0.5000 0.1607 1
] | 1.197 | 0.0 | 0.3486 | 0.0 |
MP | GeO2 | data_[Ge16O32]
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 [C2/c]
_cell_length_a [7.6189]
_cell_length_b [13.2981]
_cell_length_c [7.6452]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.4048]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [GeO2]
_chemical_formula_sum '[Ge16 O32]'
_cell_volume [674.7947]
_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
[
Ge Ge0 8 0.1831 0.1410 0.5750 1
Ge Ge1 8 0.2146 0.5897 0.4572 1
O O2 8 0.0777 0.8782 0.5724 1
O O3 8 0.1946 0.4586 0.4763 1
O O4 8 0.2314 0.3487 0.1671 1
O O5 4 0.0000 0.3601 0.7500 1
O O6 4 0.2500 0.2500 0.5000 1
] | 3.245 | 0.109 | 0.567 | 0.0992 |
MP | Na2SrV3O9 | data_[Na8Sr4V12O36]
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
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5126]
_cell_length_b [15.2125]
_cell_length_c [10.2579]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.7425]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2SrV3O9]
_chemical_formula_sum '[Na8 Sr4 V12 O36]'
_cell_volume [852.3829]
_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 0.2346 0.7082 0.5305 1
Na Na1 4 0.2484 0.0666 0.9776 1
Sr Sr2 4 0.2593 0.1139 0.5321 1
V V3 4 0.2112 0.5474 0.7955 1
V V4 4 0.2145 0.2367 0.2556 1
V V5 4 0.2908 0.5993 0.2155 1
O O6 4 0.0304 0.5152 0.1461 1
O O7 4 0.0342 0.6909 0.1704 1
O O8 4 0.1755 0.5603 0.6296 1
O O9 4 0.1898 0.2180 0.0902 1
O O10 4 0.2500 0.1529 0.7780 1
O O11 4 0.2503 0.6412 0.8881 1
O O12 4 0.3450 0.5898 0.3787 1
O O13 4 0.4828 0.1873 0.3422 1
O O14 4 0.4833 0.0138 0.3510 1
] | 2.251 | 0.0 | 0.4816 | 0.0 |
MP | LiTbSe2 | data_[Li1Tb1Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Tb 1.1000 1.7500 0.9815
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.1021]
_cell_length_b [4.1021]
_cell_length_c [5.5953]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [LiTbSe2]
_chemical_formula_sum '[Li1 Tb1 Se2]'
_cell_volume [94.1514]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0000 0.0000 0.0000 1
Tb Tb1 1 0.5000 0.5000 0.5000 1
Se Se2 1 0.0000 0.0000 0.5000 1
Se Se3 1 0.5000 0.5000 0.0000 1
] | 0.108 | 0.081 | 0.0683 | 0.079 |
MP | NaBeH3 | data_[Na1Be1H3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Be 1.5700 1.0500 0.5900
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.3429]
_cell_length_b [3.3429]
_cell_length_c [3.3429]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [NaBeH3]
_chemical_formula_sum '[Na1 Be1 H3]'
_cell_volume [37.3566]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.5000 0.5000 0.5000 1
Be Be1 1 0.0000 0.0000 0.0000 1
H H2 3 0.0000 0.0000 0.5000 1
] | 0.915 | 0.126 | 0.299 | 0.1107 |
MP | GdBr3 | data_[Gd4Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.3563]
_cell_length_b [12.7681]
_cell_length_c [7.4697]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7995]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [GdBr3]
_chemical_formula_sum '[Gd4 Br12]'
_cell_volume [668.0166]
_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
[
Gd Gd0 4 0.0000 0.1663 0.0000 1
Br Br1 8 0.2461 0.1834 0.7717 1
Br Br2 4 0.2044 0.0000 0.2288 1
] | 2.27 | 0.0 | 0.4835 | 0.0 |
MP | TlInF6 | data_[Tl3In3F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
In 1.7800 1.5500 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.6803]
_cell_length_b [5.6803]
_cell_length_c [14.9667]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [TlInF6]
_chemical_formula_sum '[Tl3 In3 F18]'
_cell_volume [418.2203]
_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
[
Tl Tl0 3 -0.0000 0.0000 0.5000 1
In In1 3 0.0000 0.0000 0.0000 1
F F2 18 0.0066 0.6113 0.7481 1
] | 2.657 | 0.02 | 0.5197 | 0.0264 |
MP | CdAg2GeS4 | data_[Cd4Ag8Ge4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Ag 1.9300 1.6000 1.0867
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [13.9556]
_cell_length_b [8.1530]
_cell_length_c [6.6880]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [CdAg2GeS4]
_chemical_formula_sum '[Cd4 Ag8 Ge4 S16]'
_cell_volume [760.9593]
_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
[
Cd Cd0 4 0.1578 0.9867 0.2951 1
Ag Ag1 4 0.0754 0.7383 0.7836 1
Ag Ag2 4 0.1590 0.4992 0.3022 1
Ge Ge3 4 0.0907 0.2410 0.7885 1
S S4 4 0.0602 0.7418 0.1707 1
S S5 4 0.0926 0.2443 0.1254 1
S S6 4 0.1643 0.0117 0.6790 1
S S7 4 0.1652 0.4714 0.6813 1
] | 0.832 | 0.0 | 0.2826 | 0.0 |
MP | Fe3O4 | data_[Fe18O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.0387]
_cell_length_b [6.0387]
_cell_length_c [14.8350]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Fe3O4]
_chemical_formula_sum '[Fe18 O24]'
_cell_volume [468.5031]
_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
[
Fe Fe0 9 0.0000 0.5000 0.0000 1
Fe Fe1 6 0.0000 0.0000 0.8764 1
Fe Fe2 3 -0.0000 -0.0000 0.5000 1
O O3 18 0.0103 0.5051 0.2563 1
O O4 6 0.0000 0.0000 0.2549 1
] | 0.037 | 0.076 | 0.0298 | 0.0752 |
MP | Li2CrPO4F | data_[Li4Cr2P2O8F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.3381]
_cell_length_b [5.4874]
_cell_length_c [7.7606]
_cell_angle_alpha [107.6721]
_cell_angle_beta [108.2529]
_cell_angle_gamma [94.8720]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2CrPO4F]
_chemical_formula_sum '[Li4 Cr2 P2 O8 F2]'
_cell_volume [201.5874]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0170 0.5831 0.5119 1
Li Li1 1 0.0851 0.0697 0.3847 1
Li Li2 1 0.0902 0.4310 0.8547 1
Li Li3 1 0.8427 0.5067 0.1292 1
Cr Cr4 1 0.5117 0.5037 0.5028 1
Cr Cr5 1 0.9968 0.9875 0.9874 1
P P6 1 0.4304 0.1269 0.7582 1
P P7 1 0.5704 0.8719 0.2428 1
O O8 1 0.2590 0.7923 0.1358 1
O O9 1 0.2852 0.1602 0.9055 1
O O10 1 0.3336 0.3181 0.6481 1
O O11 1 0.3470 0.8484 0.6055 1
O O12 1 0.6583 0.1520 0.3895 1
O O13 1 0.6703 0.6723 0.3447 1
O O14 1 0.7304 0.8386 0.1020 1
O O15 1 0.7416 0.2116 0.8711 1
F F16 1 0.0845 0.3617 0.2885 1
F F17 1 0.9149 0.6294 0.7255 1
] | 2.266 | 0.067 | 0.4831 | 0.0682 |
MP | NbVO5 | data_[Nb4V4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.1402]
_cell_length_b [5.6317]
_cell_length_c [7.1129]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NbVO5]
_chemical_formula_sum '[Nb4 V4 O20]'
_cell_volume [486.3051]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 4 0.0589 0.7500 0.8431 1
V V1 4 0.1541 0.2500 0.5283 1
O O2 8 0.1248 0.0001 0.6568 1
O O3 4 0.0000 0.0000 0.0000 1
O O4 4 0.0745 0.2500 0.3233 1
O O5 4 0.2049 0.7500 0.9657 1
] | 2.089 | 0.0 | 0.4648 | 0.0 |
MP | Li2FeF4 | data_[Li4Fe2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [4.8863]
_cell_length_b [4.8863]
_cell_length_c [8.3561]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Li2FeF4]
_chemical_formula_sum '[Li4 Fe2 F8]'
_cell_volume [199.5108]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.5000 1
Li Li1 2 0.0000 0.5000 0.7500 1
Fe Fe2 2 0.0000 0.0000 0.0000 1
F F3 8 0.2051 0.2811 0.6078 1
] | 3.629 | 0.091 | 0.594 | 0.0864 |
MP | CsLi(H2N)2 | data_[Cs3Li3H12N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
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 [P6_222]
_cell_length_a [6.5028]
_cell_length_b [6.5028]
_cell_length_c [8.5108]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [180]
_chemical_formula_structural [CsLi(H2N)2]
_chemical_formula_sum '[Cs3 Li3 H12 N6]'
_cell_volume [311.6690]
_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
[
Cs Cs0 3 0.0000 0.5000 0.1667 1
Li Li1 3 0.0000 0.0000 0.0000 1
H H2 12 0.0882 0.3941 0.5453 1
N N3 6 0.1406 0.2812 0.5000 1
] | 1.997 | 0.0 | 0.4548 | 0.0 |
MP | Li4Fe5P6WO24 | data_[Li4Fe5P6W1O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.4923]
_cell_length_b [8.6581]
_cell_length_c [8.6799]
_cell_angle_alpha [62.8170]
_cell_angle_beta [63.5749]
_cell_angle_gamma [63.6230]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Fe5P6WO24]
_chemical_formula_sum '[Li4 Fe5 P6 W1 O24]'
_cell_volume [484.5784]
_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 0.2938 0.8410 0.6422 1
Li Li1 1 0.6351 0.2974 0.8473 1
Li Li2 1 0.7448 0.1526 0.3537 1
Li Li3 1 0.8458 0.6434 0.2967 1
Fe Fe4 1 0.0170 0.0047 0.0041 1
Fe Fe5 1 0.1484 0.1510 0.1492 1
Fe Fe6 1 0.3510 0.3544 0.3497 1
Fe Fe7 1 0.4886 0.5044 0.4980 1
Fe Fe8 1 0.6524 0.6532 0.6548 1
P P9 1 0.0562 0.7458 0.4433 1
P P10 1 0.2498 0.5467 0.9500 1
P P11 1 0.4414 0.0525 0.7458 1
P P12 1 0.5570 0.9524 0.2517 1
P P13 1 0.7465 0.4402 0.0534 1
P P14 1 0.9394 0.2461 0.5447 1
W W15 1 0.8534 0.8502 0.8553 1
O O16 1 0.0113 0.8077 0.6057 1
O O17 1 0.0546 0.9096 0.2642 1
O O18 1 0.1036 0.7515 0.9123 1
O O19 1 0.1063 0.2954 0.5045 1
O O20 1 0.1672 0.4064 0.9892 1
O O21 1 0.2483 0.6008 0.4310 1
O O22 1 0.2520 0.0778 0.8935 1
O O23 1 0.3099 0.5236 0.1011 1
O O24 1 0.4018 0.0053 0.1815 1
O O25 1 0.4045 0.5633 0.7586 1
O O26 1 0.4607 0.2314 0.5864 1
O O27 1 0.4684 0.8999 0.6834 1
O O28 1 0.5550 0.0981 0.3062 1
O O29 1 0.5653 0.7609 0.4066 1
O O30 1 0.5996 0.9959 0.8268 1
O O31 1 0.6029 0.4289 0.2452 1
O O32 1 0.6799 0.4694 0.9020 1
O O33 1 0.7493 0.4021 0.5711 1
O O34 1 0.7588 0.9111 0.1023 1
O O35 1 0.8118 0.6049 0.0054 1
O O36 1 0.8969 0.2517 0.0776 1
O O37 1 0.9045 0.6720 0.4765 1
O O38 1 0.9162 0.0954 0.7463 1
O O39 1 0.9505 0.1779 0.4054 1
] | 2.099 | 0.088 | 0.4659 | 0.0842 |
MP | Na2ErCuCl6 | data_[Na8Er4Cu4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Er 1.2400 1.7500 1.0300
Cu 1.9000 1.3500 0.8200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.2111]
_cell_length_b [10.2111]
_cell_length_c [10.2111]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Na2ErCuCl6]
_chemical_formula_sum '[Na8 Er4 Cu4 Cl24]'
_cell_volume [1064.6901]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.2500 0.2500 0.2500 1
Er Er1 4 0.0000 0.0000 0.0000 1
Cu Cu2 4 0.0000 0.0000 0.5000 1
Cl Cl3 24 0.0000 0.0000 0.2541 1
] | 1.699 | 0.155 | 0.4198 | 0.1293 |
MP | Ba2SnSe3F2 | data_[Ba8Sn4Se12F8]
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
Se 2.5500 1.1500 1.0133
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.4911]
_cell_length_b [20.1188]
_cell_length_c [6.5681]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba2SnSe3F2]
_chemical_formula_sum '[Ba8 Sn4 Se12 F8]'
_cell_volume [857.7475]
_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 0.2457 0.5729 0.4953 1
Sn Sn1 4 0.1453 0.2500 0.5906 1
Se Se2 8 0.2422 0.6352 0.9859 1
Se Se3 4 0.2465 0.2500 0.9769 1
F F4 8 0.0015 0.5013 0.7538 1
] | 2.0 | 0.0 | 0.4551 | 0.0 |
MP | KLiZnS2 | data_[K2Li2Zn2S4]
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
Zn 1.6500 1.3500 0.8800
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [3.9804]
_cell_length_b [3.9804]
_cell_length_c [13.3358]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [KLiZnS2]
_chemical_formula_sum '[K2 Li2 Zn2 S4]'
_cell_volume [211.2890]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.0000 0.0000 1
Li Li1 2 0.0000 0.5000 0.2500 1
Zn Zn2 2 0.0000 0.5000 0.7500 1
S S3 4 0.0000 0.0000 0.3519 1
] | 2.544 | 0.0 | 0.5096 | 0.0 |
MP | MgTi3 | data_[Mg1Ti3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ti 1.5400 1.4000 0.8517
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.1591]
_cell_length_b [4.1591]
_cell_length_c [4.1591]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [MgTi3]
_chemical_formula_sum '[Mg1 Ti3]'
_cell_volume [71.9428]
_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
[
Mg Mg0 1 0.0000 0.0000 0.0000 1
Ti Ti1 3 0.0000 0.5000 0.5000 1
] | 0.011 | 0.163 | 0.0114 | 0.1342 |
MP | AgTeNO5 | data_[Ag4Te4N4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Te 2.1000 1.4000 1.2933
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [5.7088]
_cell_length_b [14.5290]
_cell_length_c [5.3693]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [AgTeNO5]
_chemical_formula_sum '[Ag4 Te4 N4 O20]'
_cell_volume [445.3453]
_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 0.1140 0.2500 1
Te Te1 4 0.0000 0.4392 0.2500 1
N N2 4 0.0000 0.2431 0.7500 1
O O3 8 0.1336 0.2855 0.6017 1
O O4 8 0.2031 0.4765 0.9353 1
O O5 4 0.0000 0.1546 0.7500 1
] | 2.021 | 0.005 | 0.4575 | 0.0088 |
MP | Na5LiFe6(SiO3)12 | data_[Na10Li2Fe12Si24O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [16.6339]
_cell_length_b [8.8738]
_cell_length_c [9.6266]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.1876]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Na5LiFe6(SiO3)12]
_chemical_formula_sum '[Na10 Li2 Fe12 Si24 O72]'
_cell_volume [1333.6537]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.1666 0.5457 0.6668 1
Na Na1 4 0.1667 0.4544 0.1666 1
Na Na2 2 0.0000 0.9544 0.5000 1
Li Li3 2 0.0000 0.0340 0.0000 1
Fe Fe4 4 0.1663 0.8528 0.1659 1
Fe Fe5 4 0.1667 0.1482 0.6664 1
Fe Fe6 2 0.0000 0.3518 0.5000 1
Fe Fe7 2 0.0000 0.6481 0.0000 1
Si Si8 4 0.0662 0.6610 0.3573 1
Si Si9 4 0.0663 0.3384 0.8584 1
Si Si10 4 0.0996 0.1606 0.3068 1
Si Si11 4 0.1000 0.8403 0.8094 1
Si Si12 4 0.2331 0.1610 0.0242 1
Si Si13 4 0.2331 0.8387 0.5246 1
O O14 4 0.0267 0.2538 0.1718 1
O O15 4 0.0275 0.7445 0.6754 1
O O16 4 0.0644 0.5056 0.9242 1
O O17 4 0.0645 0.4946 0.4241 1
O O18 4 0.0734 0.8349 0.9597 1
O O19 4 0.0750 0.1702 0.4589 1
O O20 4 0.0913 0.3292 0.7067 1
O O21 4 0.0916 0.6706 0.2062 1
O O22 4 0.0997 0.9952 0.2365 1
O O23 4 0.1022 0.0059 0.7417 1
O O24 4 0.1391 0.7558 0.4916 1
O O25 4 0.1397 0.2447 0.9924 1
O O26 4 0.1935 0.7559 0.8423 1
O O27 4 0.1939 0.2436 0.3412 1
O O28 4 0.2313 0.0052 0.5909 1
O O29 4 0.2315 0.9947 0.0911 1
O O30 4 0.2415 0.6707 0.1269 1
O O31 4 0.2420 0.3298 0.6270 1
] | 2.765 | 0.006 | 0.529 | 0.0101 |
MP | LiSiBiO4 | data_[Li8Si8Bi8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Si 1.9000 1.1000 0.5400
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [10.4743]
_cell_length_b [5.3814]
_cell_length_c [14.5906]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [LiSiBiO4]
_chemical_formula_sum '[Li8 Si8 Bi8 O32]'
_cell_volume [822.4227]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0231 0.9479 0.5061 1
Li Li1 4 0.2195 0.5574 0.7471 1
Si Si2 4 0.0354 0.4460 0.3791 1
Si Si3 4 0.2265 0.0757 0.1235 1
Bi Bi4 4 0.0169 0.0574 0.7589 1
Bi Bi5 4 0.2035 0.5938 0.9968 1
O O6 4 0.0095 0.3864 0.9669 1
O O7 4 0.0267 0.8327 0.8999 1
O O8 4 0.0381 0.4630 0.7823 1
O O9 4 0.0795 0.9614 0.1170 1
O O10 4 0.1898 0.4661 0.3650 1
O O11 4 0.2007 0.9721 0.5325 1
O O12 4 0.2104 0.9547 0.7196 1
O O13 4 0.2358 0.3792 0.1312 1
] | 3.007 | 0.076 | 0.5488 | 0.0752 |
MP | Ag2P2PbO7 | data_[Ag4P4Pb2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.5062]
_cell_length_b [7.1052]
_cell_length_c [10.4241]
_cell_angle_alpha [107.9168]
_cell_angle_beta [93.2655]
_cell_angle_gamma [111.3154]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ag2P2PbO7]
_chemical_formula_sum '[Ag4 P4 Pb2 O14]'
_cell_volume [354.8783]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 2 0.0917 0.7701 0.0269 1
Ag Ag1 2 0.3368 0.1040 0.8063 1
P P2 2 0.2701 0.1527 0.3618 1
P P3 2 0.4905 0.3649 0.1634 1
Pb Pb4 2 0.1433 0.6328 0.3690 1
O O5 2 0.0264 0.2054 0.3409 1
O O6 2 0.2167 0.5485 0.8512 1
O O7 2 0.2188 0.9163 0.2726 1
O O8 2 0.3078 0.1605 0.0443 1
O O9 2 0.3805 0.5430 0.1932 1
O O10 2 0.3870 0.2080 0.5106 1
O O11 2 0.4956 0.6953 0.6975 1
] | 2.37 | 0.002 | 0.4933 | 0.0042 |
MP | Si3H | data_[Si18H6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.8764]
_cell_length_b [3.8764]
_cell_length_c [33.6234]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Si3H]
_chemical_formula_sum '[Si18 H6]'
_cell_volume [437.5617]
_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
[
Si Si0 6 0.0000 0.0000 0.2279 1
Si Si1 6 0.0000 0.0000 0.3451 1
Si Si2 6 0.0000 0.0000 0.4162 1
H H3 6 0.0000 0.0000 0.1832 1
] | 0.901 | 0.032 | 0.2963 | 0.0383 |
MP | PrCrO3 | data_[Pr1Cr1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.8868]
_cell_length_b [3.8868]
_cell_length_c [3.8868]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [PrCrO3]
_chemical_formula_sum '[Pr1 Cr1 O3]'
_cell_volume [58.7182]
_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
[
Pr Pr0 1 0.0000 0.0000 0.0000 1
Cr Cr1 1 0.5000 0.5000 0.5000 1
O O2 3 0.0000 0.5000 0.5000 1
] | 1.847 | 0.118 | 0.4377 | 0.1053 |
MP | Na3ScBr6 | data_[Na6Sc2Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sc 1.3600 1.6000 0.8850
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [7.4039]
_cell_length_b [7.4039]
_cell_length_c [13.2450]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [Na3ScBr6]
_chemical_formula_sum '[Na6 Sc2 Br12]'
_cell_volume [628.7877]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.3333 0.6667 0.9616 1
Na Na1 2 0.0000 0.0000 0.2500 1
Sc Sc2 2 0.3333 0.6667 0.2500 1
Br Br3 12 0.0487 0.3681 0.1305 1
] | 3.375 | 0.0 | 0.5764 | 0.0 |
MP | LiGaSiO4 | data_[Li18Ga18Si18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ga 1.8100 1.3000 0.7600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [13.8291]
_cell_length_b [13.8291]
_cell_length_c [9.2023]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [LiGaSiO4]
_chemical_formula_sum '[Li18 Ga18 Si18 O72]'
_cell_volume [1524.0919]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 9 0.0209 0.2117 0.0855 1
Li Li1 9 0.1421 0.6827 0.2491 1
Ga Ga2 9 0.0117 0.2082 0.7505 1
Ga Ga3 9 0.1383 0.6865 0.9171 1
Si Si4 9 0.0169 0.2123 0.4165 1
Si Si5 9 0.1358 0.6773 0.5827 1
O O6 9 0.0001 0.6783 0.9177 1
O O7 9 0.0057 0.3256 0.4158 1
O O8 9 0.0712 0.2022 0.5717 1
O O9 9 0.0913 0.2131 0.2765 1
O O10 9 0.0999 0.2170 0.9063 1
O O11 9 0.2011 0.1301 0.0678 1
O O12 9 0.2069 0.1264 0.7731 1
O O13 9 0.2149 0.1106 0.4059 1
] | 4.229 | 0.0 | 0.6315 | 0.0 |
MP | Tl2CdSnTe4 | data_[Tl4Cd2Sn2Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Cd 1.6900 1.5500 1.0900
Sn 1.9600 1.4500 0.8300
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [8.6720]
_cell_length_b [8.6720]
_cell_length_c [7.3018]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Tl2CdSnTe4]
_chemical_formula_sum '[Tl4 Cd2 Sn2 Te8]'
_cell_volume [549.1257]
_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
[
Tl Tl0 4 0.0000 0.5000 0.0000 1
Cd Cd1 2 0.0000 0.0000 0.5000 1
Sn Sn2 2 0.0000 0.0000 0.0000 1
Te Te3 8 0.1802 0.1802 0.7602 1
] | 0.368 | 0.009 | 0.1668 | 0.014 |
MP | K2Ag2GeSe4 | data_[K16Ag16Ge8Se32]
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
Ge 2.0100 1.2500 0.7700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [6.7142]
_cell_length_b [14.1728]
_cell_length_c [22.1582]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [K2Ag2GeSe4]
_chemical_formula_sum '[K16 Ag16 Ge8 Se32]'
_cell_volume [2108.5476]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 16 0.0000 0.0000 0.3141 1
Ag Ag1 16 0.0000 0.0000 0.0746 1
Ge Ge2 8 0.0000 0.0000 0.5000 1
Se Se3 32 0.0530 0.1446 0.8116 1
] | 1.078 | 0.0 | 0.3287 | 0.0 |
MP | Ba4LaGe3SbSe13 | data_[Ba16La4Ge12Sb4Se52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
La 1.1000 1.9500 1.1720
Ge 2.0100 1.2500 0.7700
Sb 2.0500 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [16.6118]
_cell_length_b [12.6927]
_cell_length_c [13.2075]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.6139]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba4LaGe3SbSe13]
_chemical_formula_sum '[Ba16 La4 Ge12 Sb4 Se52]'
_cell_volume [2706.5307]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0523 0.1768 0.9548 1
Ba Ba1 4 0.1520 0.6730 0.8529 1
Ba Ba2 4 0.2567 0.1695 0.2710 1
Ba Ba3 4 0.3642 0.6842 0.1556 1
La La4 4 0.3566 0.0220 0.9528 1
Ge Ge5 4 0.1811 0.5903 0.5781 1
Ge Ge6 4 0.3299 0.1171 0.5765 1
Ge Ge7 4 0.4850 0.7327 0.4386 1
Sb Sb8 4 0.0808 0.0179 0.6355 1
Se Se9 4 0.0535 0.2098 0.6924 1
Se Se10 4 0.0836 0.0549 0.4395 1
Se Se11 4 0.0906 0.0090 0.1586 1
Se Se12 4 0.1492 0.7272 0.1026 1
Se Se13 4 0.1624 0.5433 0.3992 1
Se Se14 4 0.2619 0.2178 0.0156 1
Se Se15 4 0.2693 0.0581 0.7157 1
Se Se16 4 0.3195 0.5138 0.9503 1
Se Se17 4 0.3199 0.5563 0.6640 1
Se Se18 4 0.3367 0.7155 0.4074 1
Se Se19 4 0.4516 0.2217 0.8838 1
Se Se20 4 0.4789 0.1198 0.6545 1
Se Se21 4 0.4968 0.0688 0.1426 1
] | 1.421 | 0.0 | 0.3826 | 0.0 |
MP | LiNiPO4 | data_[Li8Ni8P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [9.8519]
_cell_length_b [4.9266]
_cell_length_c [14.0487]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [LiNiPO4]
_chemical_formula_sum '[Li8 Ni8 P8 O32]'
_cell_volume [681.8685]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0289 0.9323 0.5011 1
Li Li1 4 0.2227 0.5505 0.7514 1
Ni Ni2 4 0.0305 0.0498 0.7520 1
Ni Ni3 4 0.2244 0.5437 0.0012 1
P P4 4 0.0288 0.4356 0.3765 1
P P5 4 0.2137 0.0536 0.1274 1
O O6 4 0.0002 0.8744 0.8770 1
O O7 4 0.0340 0.4431 0.9687 1
O O8 4 0.0353 0.4417 0.7851 1
O O9 4 0.0593 0.9902 0.1271 1
O O10 4 0.1831 0.4972 0.3762 1
O O11 4 0.2203 0.9392 0.7193 1
O O12 4 0.2254 0.9235 0.5358 1
O O13 4 0.2396 0.3643 0.1268 1
] | 3.551 | 0.038 | 0.5887 | 0.0438 |
MP | LiMnOF2 | data_[Li4Mn4O4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.3900]
_cell_length_b [7.0932]
_cell_length_c [5.5506]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiMnOF2]
_chemical_formula_sum '[Li4 Mn4 O4 F8]'
_cell_volume [212.2139]
_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 0.0399 0.2500 0.0516 1
Mn Mn1 4 0.0000 0.0000 0.5000 1
O O2 4 0.0681 0.7500 0.6011 1
F F3 8 0.1742 0.5623 0.1462 1
] | 1.167 | 0.102 | 0.3437 | 0.0943 |
MP | BaH6F8 | data_[Ba4H24F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
H 2.2000 0.2500 0.0000
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-62c]
_cell_length_a [7.8977]
_cell_length_b [7.8977]
_cell_length_c [12.7683]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [190]
_chemical_formula_structural [BaH6F8]
_chemical_formula_sum '[Ba4 H24 F32]'
_cell_volume [689.7111]
_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 0.3333 0.6667 0.0631 1
H H1 12 0.1126 0.3898 0.6650 1
H H2 6 0.0000 0.8293 0.0000 1
H H3 6 0.0285 0.7092 0.2500 1
F F4 12 0.0680 0.4402 0.6038 1
F F5 6 0.0000 0.7009 0.0000 1
F F6 6 0.1590 0.8298 0.7500 1
F F7 6 0.1687 0.7365 0.2500 1
F F8 2 0.0000 0.0000 0.0000 1
] | 7.572 | 0.0 | 0.7784 | 0.0 |
MP | GaH8N2OF5 | data_[Ga8H64N16O8F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
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 [Pbca]
_cell_length_a [9.3443]
_cell_length_b [11.1331]
_cell_length_c [11.2845]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [GaH8N2OF5]
_chemical_formula_sum '[Ga8 H64 N16 O8 F40]'
_cell_volume [1173.9410]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 8 0.2193 0.1134 0.5614 1
H H1 8 0.0032 0.7388 0.8032 1
H H2 8 0.0468 0.5968 0.4058 1
H H3 8 0.0511 0.1859 0.3219 1
H H4 8 0.0710 0.0338 0.1981 1
H H5 8 0.1120 0.5240 0.2816 1
H H6 8 0.1294 0.5712 0.9398 1
H H7 8 0.1306 0.7039 0.2087 1
H H8 8 0.2490 0.6173 0.0319 1
N N9 8 0.0281 0.5781 0.3132 1
N N10 8 0.0284 0.6895 0.2467 1
O O11 8 0.2197 0.5481 0.9815 1
F F12 8 0.0221 0.1083 0.6150 1
F F13 8 0.0797 0.6272 0.5325 1
F F14 8 0.1743 0.1777 0.4102 1
F F15 8 0.2255 0.2260 0.1307 1
F F16 8 0.2334 0.5333 0.7082 1
] | 5.805 | 0.042 | 0.7107 | 0.0474 |
MP | Na2GeH14S3O7 | data_[Na4Ge2H28S6O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ge 2.0100 1.2500 0.7700
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0947]
_cell_length_b [9.5856]
_cell_length_c [10.1132]
_cell_angle_alpha [92.1210]
_cell_angle_beta [92.8640]
_cell_angle_gamma [107.2586]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na2GeH14S3O7]
_chemical_formula_sum '[Na4 Ge2 H28 S6 O14]'
_cell_volume [655.0155]
_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 0.2001 0.1410 0.5541 1
Na Na1 2 0.4006 0.0293 0.8458 1
Ge Ge2 2 0.0697 0.4138 0.1126 1
H H3 2 0.0429 0.3614 0.4385 1
H H4 2 0.0610 0.0772 0.2776 1
H H5 2 0.0743 0.6591 0.4317 1
H H6 2 0.1495 0.9492 0.3029 1
H H7 2 0.1665 0.8313 0.1155 1
H H8 2 0.2237 0.8593 0.5857 1
H H9 2 0.2351 0.7429 0.2278 1
H H10 2 0.2591 0.3056 0.8168 1
H H11 2 0.3265 0.1651 0.0815 1
H H12 2 0.4245 0.6389 0.5026 1
H H13 2 0.4442 0.3434 0.3658 1
H H14 2 0.4486 0.9006 0.6038 1
H H15 2 0.4493 0.7540 0.9368 1
H H16 2 0.4616 0.3258 0.7562 1
S S17 2 0.0128 0.1787 0.0859 1
S S18 2 0.2150 0.5219 0.9271 1
S S19 2 0.2338 0.5222 0.2988 1
O O20 2 0.0250 0.7131 0.5003 1
O O21 2 0.0845 0.0145 0.3486 1
O O22 2 0.2502 0.8435 0.1995 1
O O23 2 0.3326 0.2521 0.7654 1
O O24 2 0.3396 0.9415 0.6191 1
O O25 2 0.4555 0.1480 0.0670 1
O O26 2 0.4780 0.2887 0.4387 1
] | 2.704 | 0.014 | 0.5238 | 0.0199 |
MP | Cs2TeBr6 | data_[Cs8Te4Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Te 2.1000 1.4000 1.2933
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.2586]
_cell_length_b [11.2586]
_cell_length_c [11.2586]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2TeBr6]
_chemical_formula_sum '[Cs8 Te4 Br24]'
_cell_volume [1427.1013]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Te Te1 4 0.0000 0.0000 0.0000 1
Br Br2 24 0.0000 0.0000 0.2439 1
] | 2.112 | 0.0 | 0.4673 | 0.0 |
MP | K2Zn2(MoO4)3 | data_[K8Zn8Mo12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zn 1.6500 1.3500 0.8800
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0432]
_cell_length_b [9.2526]
_cell_length_c [20.7266]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8308]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2Zn2(MoO4)3]
_chemical_formula_sum '[K8 Zn8 Mo12 O48]'
_cell_volume [1278.4147]
_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 0.2002 0.0173 0.4013 1
K K1 4 0.3938 0.6099 0.2092 1
Zn Zn2 4 0.0586 0.1005 0.9346 1
Zn Zn3 4 0.2695 0.6323 0.3641 1
Mo Mo4 4 0.0554 0.1850 0.7752 1
Mo Mo5 4 0.2005 0.2146 0.1002 1
Mo Mo6 4 0.4175 0.6701 0.5357 1
O O7 4 0.0055 0.0966 0.1124 1
O O8 4 0.0176 0.7251 0.6499 1
O O9 4 0.1611 0.2433 0.0106 1
O O10 4 0.1632 0.6943 0.8002 1
O O11 4 0.1732 0.1148 0.6336 1
O O12 4 0.1758 0.0111 0.7848 1
O O13 4 0.2032 0.5746 0.5438 1
O O14 4 0.2251 0.1805 0.2704 1
O O15 4 0.3554 0.0563 0.9375 1
O O16 4 0.3604 0.7497 0.9526 1
O O17 4 0.4486 0.1502 0.1447 1
O O18 4 0.4628 0.6812 0.0908 1
] | 3.663 | 0.0 | 0.5962 | 0.0 |
MP | Li2Mn3(FeO4)3 | data_[Li2Mn3Fe3O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1100]
_cell_length_b [6.0618]
_cell_length_c [7.9812]
_cell_angle_alpha [76.0764]
_cell_angle_beta [77.4567]
_cell_angle_gamma [73.3897]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2Mn3(FeO4)3]
_chemical_formula_sum '[Li2 Mn3 Fe3 O12]'
_cell_volume [227.0010]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0000 0.5000 0.0000 1
Li Li1 1 0.5000 0.0000 0.5000 1
Mn Mn2 2 0.0023 0.6627 0.3329 1
Mn Mn3 1 0.0000 0.0000 0.0000 1
Fe Fe4 2 0.4975 0.8318 0.1634 1
Fe Fe5 1 0.5000 0.5000 0.5000 1
O O6 2 0.2145 0.6945 0.1000 1
O O7 2 0.2206 0.0392 0.7623 1
O O8 2 0.2385 0.3611 0.4421 1
O O9 2 0.2472 0.1400 0.0641 1
O O10 2 0.2513 0.4728 0.7270 1
O O11 2 0.2734 0.7875 0.4043 1
] | 0.14 | 0.099 | 0.0831 | 0.0922 |
MP | BaCu(SeO3)2 | data_[Ba4Cu4Se8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [13.5758]
_cell_length_b [5.3876]
_cell_length_c [9.0632]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [BaCu(SeO3)2]
_chemical_formula_sum '[Ba4 Cu4 Se8 O24]'
_cell_volume [662.8933]
_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 0.2017 0.9996 0.2510 1
Cu Cu1 4 0.1311 0.4570 0.5465 1
Se Se2 4 0.1430 0.5035 0.9189 1
Se Se3 2 0.0000 0.5265 0.2307 1
Se Se4 2 0.0000 0.9175 0.6612 1
O O5 4 0.1019 0.0260 0.5726 1
O O6 4 0.1042 0.4547 0.3342 1
O O7 4 0.1751 0.2096 0.9660 1
O O8 4 0.1884 0.5305 0.7394 1
O O9 4 0.2330 0.6875 0.0018 1
O O10 2 0.0000 0.5943 0.6019 1
O O11 2 0.0000 0.8419 0.2207 1
] | 0.565 | 0.022 | 0.222 | 0.0285 |
MP | Li2AlFeO4 | data_[Li8Al4Fe4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [10.9238]
_cell_length_b [6.4040]
_cell_length_c [5.0458]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Li2AlFeO4]
_chemical_formula_sum '[Li8 Al4 Fe4 O16]'
_cell_volume [352.9866]
_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 0.0853 0.2472 0.7562 1
Li Li1 4 0.1673 0.9960 0.2557 1
Al Al2 4 0.1672 0.4933 0.2620 1
Fe Fe3 4 0.0845 0.7435 0.7597 1
O O4 4 0.0841 0.2649 0.1590 1
O O5 4 0.0935 0.7236 0.1382 1
O O6 4 0.1637 0.5050 0.6159 1
O O7 4 0.1762 0.9844 0.6565 1
] | 3.143 | 0.032 | 0.5593 | 0.0383 |
MP | SrLaAl3O7 | data_[Sr4La4Al12O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
La 1.1000 1.9500 1.1720
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmm2]
_cell_length_a [11.2351]
_cell_length_b [11.2683]
_cell_length_c [5.2879]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [SrLaAl3O7]
_chemical_formula_sum '[Sr4 La4 Al12 O28]'
_cell_volume [669.4477]
_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 0.1621 0.5000 0.5102 1
La La1 4 0.0000 0.1642 0.4898 1
Al Al2 4 0.0000 0.3566 0.0381 1
Al Al3 4 0.1419 0.0000 0.9615 1
Al Al4 4 0.2500 0.2500 0.0003 1
O O5 8 0.1238 0.2860 0.1913 1
O O6 8 0.2079 0.1259 0.8135 1
O O7 4 0.0000 0.3494 0.7084 1
O O8 4 0.1322 0.0000 0.2927 1
O O9 2 0.0000 0.0000 0.8123 1
O O10 2 0.0000 0.5000 0.1665 1
] | 4.415 | 0.0 | 0.6421 | 0.0 |
MP | Na9Zr8Si4(PO6)8 | data_[Na9Zr8Si4P8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zr 1.3300 1.5500 0.8600
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.0950]
_cell_length_b [9.3582]
_cell_length_c [15.8346]
_cell_angle_alpha [73.1108]
_cell_angle_beta [89.4209]
_cell_angle_gamma [61.2194]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na9Zr8Si4(PO6)8]
_chemical_formula_sum '[Na9 Zr8 Si4 P8 O48]'
_cell_volume [1116.6872]
_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 0.1576 0.2221 0.9367 1
Na Na1 1 0.2179 0.2658 0.6264 1
Na Na2 1 0.2734 0.7413 0.8770 1
Na Na3 1 0.3632 0.5007 0.7561 1
Na Na4 1 0.4240 0.0156 0.4818 1
Na Na5 1 0.6764 0.2418 0.4355 1
Na Na6 1 0.7663 0.2053 0.1237 1
Na Na7 1 0.7675 0.7278 0.3776 1
Na Na8 1 0.8201 0.5073 0.2272 1
Zr Zr9 1 0.0072 0.9399 0.6731 1
Zr Zr10 1 0.2150 0.5602 0.0822 1
Zr Zr11 1 0.2621 0.4524 0.4124 1
Zr Zr12 1 0.4777 0.0492 0.8311 1
Zr Zr13 1 0.5154 0.9277 0.1718 1
Zr Zr14 1 0.7215 0.5531 0.5833 1
Zr Zr15 1 0.7366 0.4578 0.8974 1
Zr Zr16 1 0.9720 0.0537 0.3253 1
Si Si17 1 0.4187 0.7623 0.3840 1
Si Si18 1 0.4331 0.8371 0.6881 1
Si Si19 1 0.9219 0.7535 0.8825 1
Si Si20 1 0.9705 0.7505 0.2334 1
P P21 1 0.0170 0.2008 0.7672 1
P P22 1 0.0732 0.2523 0.1266 1
P P23 1 0.4947 0.7366 0.0219 1
P P24 1 0.4964 0.2605 0.9794 1
P P25 1 0.5194 0.2067 0.2722 1
P P26 1 0.5655 0.2535 0.6229 1
P P27 1 0.9845 0.7471 0.5223 1
P P28 1 0.9922 0.2711 0.4733 1
O O29 1 0.0101 0.7997 0.7953 1
O O30 1 0.0141 0.1188 0.5539 1
O O31 1 0.0370 0.7606 0.6108 1
O O32 1 0.0396 0.5827 0.3259 1
O O33 1 0.0405 0.7203 0.9690 1
O O34 1 0.0834 0.7017 0.1572 1
O O35 1 0.0898 0.4119 0.1187 1
O O36 1 0.1383 0.6007 0.4989 1
O O37 1 0.1628 0.2728 0.4723 1
O O38 1 0.1963 0.1884 0.7906 1
O O39 1 0.2241 0.9115 0.3727 1
O O40 1 0.2536 0.0882 0.1514 1
O O41 1 0.2642 0.8172 0.6993 1
O O42 1 0.3257 0.6066 0.3169 1
O O43 1 0.3472 0.4224 0.9911 1
O O44 1 0.3476 0.6983 0.0331 1
O O45 1 0.4198 0.3724 0.1872 1
O O46 1 0.4223 0.9192 0.9512 1
O O47 1 0.4336 0.2478 0.3607 1
O O48 1 0.4385 0.5625 0.4011 1
O O49 1 0.4390 0.2419 0.8925 1
O O50 1 0.4581 0.2747 0.5391 1
O O51 1 0.4681 0.2421 0.7039 1
O O52 1 0.4746 0.9035 0.7629 1
O O53 1 0.5093 0.7933 0.2968 1
O O54 1 0.5262 0.5637 0.8259 1
O O55 1 0.5278 0.1013 0.0608 1
O O56 1 0.5337 0.7403 0.4691 1
O O57 1 0.5535 0.7418 0.1137 1
O O58 1 0.5917 0.6941 0.6574 1
O O59 1 0.5927 0.4096 0.6068 1
O O60 1 0.6449 0.5986 0.9942 1
O O61 1 0.6619 0.2669 0.9793 1
O O62 1 0.6973 0.2035 0.2903 1
O O63 1 0.7274 0.9071 0.8701 1
O O64 1 0.7394 0.0879 0.6390 1
O O65 1 0.7731 0.7974 0.2106 1
O O66 1 0.8213 0.6091 0.8107 1
O O67 1 0.8366 0.7098 0.5308 1
O O68 1 0.8474 0.4430 0.4798 1
O O69 1 0.9152 0.2558 0.8445 1
O O70 1 0.9188 0.9221 0.4458 1
O O71 1 0.9341 0.3649 0.6755 1
O O72 1 0.9372 0.2509 0.3864 1
O O73 1 0.9412 0.5576 0.8936 1
O O74 1 0.9626 0.9158 0.2530 1
O O75 1 0.9714 0.2365 0.2072 1
O O76 1 0.9768 0.2646 0.0441 1
] | 1.38 | 0.353 | 0.3766 | 0.2338 |
MP | BaGeF6 | data_[Ba3Ge3F18]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.4827]
_cell_length_b [7.4827]
_cell_length_c [7.2378]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [BaGeF6]
_chemical_formula_sum '[Ba3 Ge3 F18]'
_cell_volume [350.9578]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 3 0.0000 0.0000 0.5000 1
Ge Ge1 3 0.0000 0.0000 0.0000 1
F F2 18 0.1068 0.5534 0.8184 1
] | 5.604 | 0.0 | 0.7018 | 0.0 |
MP | Al2PO8 | data_[Al8P4O32]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [10.0307]
_cell_length_b [7.7757]
_cell_length_c [7.9883]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Al2PO8]
_chemical_formula_sum '[Al8 P4 O32]'
_cell_volume [623.0609]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.1459 0.1527 0.3768 1
Al Al1 4 0.2018 0.5335 0.5047 1
P P2 4 0.0169 0.1866 0.0219 1
O O3 4 0.0223 0.2087 0.2145 1
O O4 4 0.0507 0.9847 0.4797 1
O O5 4 0.0612 0.6613 0.4484 1
O O6 4 0.0987 0.3271 0.5402 1
O O7 4 0.1599 0.1815 0.9475 1
O O8 4 0.2078 0.6341 0.0280 1
O O9 4 0.2396 0.0360 0.2165 1
O O10 4 0.2447 0.3628 0.3563 1
] | 0.004 | 0.439 | 0.0051 | 0.2713 |
MP | LiH2CO3 | data_[Li4H8C4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [9.9939]
_cell_length_b [6.5646]
_cell_length_c [4.9025]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [LiH2CO3]
_chemical_formula_sum '[Li4 H8 C4 O12]'
_cell_volume [321.6299]
_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 0.0493 0.1184 0.2414 1
H H1 4 0.1292 0.5986 0.6259 1
H H2 4 0.2150 0.6682 0.1417 1
C C3 4 0.1959 0.1142 0.7553 1
O O4 4 0.0332 0.6074 0.6922 1
O O5 4 0.0902 0.0744 0.6221 1
O O6 4 0.2085 0.0958 0.0125 1
] | 0.084 | 0.455 | 0.0563 | 0.2778 |
MP | ZrFeSe | data_[Zr4Fe4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Fe 1.8300 1.4000 0.8525
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.8510]
_cell_length_b [5.8510]
_cell_length_c [5.8510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [ZrFeSe]
_chemical_formula_sum '[Zr4 Fe4 Se4]'
_cell_volume [200.3043]
_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
[
Zr Zr0 4 0.0000 0.0000 0.5000 1
Fe Fe1 4 0.2500 0.2500 0.7500 1
Se Se2 4 0.0000 0.0000 0.0000 1
] | 0.092 | 0.363 | 0.0604 | 0.2384 |
MP | Nd4Cu2O7 | data_[Nd8Cu4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.8164]
_cell_length_b [3.7979]
_cell_length_c [8.5286]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4363]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd4Cu2O7]
_chemical_formula_sum '[Nd8 Cu4 O14]'
_cell_volume [391.4718]
_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 4 0.1426 0.5000 0.8339 1
Nd Nd1 4 0.1593 0.5000 0.3192 1
Cu Cu2 2 0.0000 0.0000 0.0000 1
Cu Cu3 2 0.0000 0.0000 0.5000 1
O O4 4 0.0103 0.0000 0.2911 1
O O5 4 0.2249 0.5000 0.6153 1
O O6 4 0.2479 0.5000 0.1199 1
O O7 2 0.0000 0.5000 0.0000 1
] | 1.519 | 0.043 | 0.3962 | 0.0483 |
MP | LiNb(PO4)2 | data_[Li2Nb2P4O16]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.2026]
_cell_length_b [7.7861]
_cell_length_c [7.8492]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.8975]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LiNb(PO4)2]
_chemical_formula_sum '[Li2 Nb2 P4 O16]'
_cell_volume [317.2163]
_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 0.3393 0.6199 0.8291 1
Nb Nb1 2 0.2503 0.0088 0.7457 1
P P2 2 0.2096 0.3116 0.0477 1
P P3 2 0.2839 0.6900 0.4589 1
O O4 2 0.0363 0.8100 0.8463 1
O O5 2 0.0548 0.6413 0.3236 1
O O6 2 0.1808 0.4357 0.9050 1
O O7 2 0.2363 0.8780 0.5217 1
O O8 2 0.2738 0.1249 0.9828 1
O O9 2 0.3087 0.5653 0.6007 1
O O10 2 0.4471 0.3553 0.1784 1
O O11 2 0.4750 0.1850 0.6528 1
] | 2.269 | 0.076 | 0.4834 | 0.0752 |
MP | CaAgAs | data_[Ca3Ag3As3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ag 1.9300 1.6000 1.0867
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [7.2663]
_cell_length_b [7.2663]
_cell_length_c [4.3127]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [CaAgAs]
_chemical_formula_sum '[Ca3 Ag3 As3]'
_cell_volume [197.2011]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 3 0.0000 0.5874 0.5000 1
Ag Ag1 3 0.0000 0.2507 0.0000 1
As As2 2 0.3333 0.6667 0.0000 1
As As3 1 0.0000 0.0000 0.5000 1
] | 0.021 | 0.0 | 0.019 | 0.0 |
MP | Mo5N4O17 | data_[Mo10N8O34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
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 [8.9060]
_cell_length_b [10.8615]
_cell_length_c [12.2105]
_cell_angle_alpha [69.2515]
_cell_angle_beta [75.4466]
_cell_angle_gamma [86.0677]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mo5N4O17]
_chemical_formula_sum '[Mo10 N8 O34]'
_cell_volume [1068.8198]
_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
[
Mo Mo0 2 0.0934 0.5492 0.2040 1
Mo Mo1 2 0.1209 0.8456 0.2682 1
Mo Mo2 2 0.2135 0.5516 0.5042 1
Mo Mo3 2 0.2166 0.2688 0.4054 1
Mo Mo4 2 0.3754 0.7947 0.0115 1
N N5 2 0.1069 0.2154 0.0681 1
N N6 2 0.1752 0.0699 0.6830 1
N N7 2 0.3680 0.5654 0.8044 1
N N8 2 0.4141 0.2310 0.7243 1
O O9 2 0.0100 0.7002 0.2237 1
O O10 2 0.0201 0.5429 0.6071 1
O O11 2 0.0292 0.5183 0.8474 1
O O12 2 0.0666 0.1869 0.3927 1
O O13 2 0.0758 0.0299 0.7829 1
O O14 2 0.1131 0.1666 0.6051 1
O O15 2 0.1955 0.9349 0.3325 1
O O16 2 0.2196 0.6716 0.3516 1
O O17 2 0.2467 0.6394 0.0596 1
O O18 2 0.2471 0.4212 0.2605 1
O O19 2 0.2611 0.3903 0.4940 1
O O20 2 0.2620 0.8893 0.1069 1
O O21 2 0.3475 0.6761 0.7860 1
O O22 2 0.3486 0.5958 0.5621 1
O O23 2 0.3777 0.1760 0.3884 1
O O24 2 0.4050 0.8904 0.8614 1
O O25 2 0.4462 0.2491 0.9573 1
] | 0.19 | 0.637 | 0.1042 | 0.3457 |
MP | MgI2 | data_[Mg1I2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.2095]
_cell_length_b [4.2095]
_cell_length_c [7.7313]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [MgI2]
_chemical_formula_sum '[Mg1 I2]'
_cell_volume [118.6431]
_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
[
Mg Mg0 1 0.0000 0.0000 0.0000 1
I I1 2 0.3333 0.6667 0.2165 1
] | 3.616 | 0.0 | 0.5931 | 0.0 |
MP | K3NaMnCl6 | data_[K18Na6Mn6Cl36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [12.1880]
_cell_length_b [12.1880]
_cell_length_c [14.0672]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [K3NaMnCl6]
_chemical_formula_sum '[K18 Na6 Mn6 Cl36]'
_cell_volume [1809.6806]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 18 0.0000 0.3775 0.7500 1
Na Na1 6 0.0000 0.0000 0.2500 1
Mn Mn2 6 0.0000 0.0000 0.0000 1
Cl Cl3 36 0.0272 0.1805 0.8914 1
] | 2.463 | 0.0 | 0.5021 | 0.0 |
MP | NdLuS3 | data_[Nd4Lu4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Lu 1.2700 1.7500 1.0010
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.8805]
_cell_length_b [12.5840]
_cell_length_c [9.4724]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [NdLuS3]
_chemical_formula_sum '[Nd4 Lu4 S12]'
_cell_volume [462.5631]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.0000 0.2530 0.7500 1
Lu Lu1 4 0.0000 0.0000 0.0000 1
S S2 8 0.0000 0.3580 0.0635 1
S S3 4 0.0000 0.0871 0.2500 1
] | 0.805 | 0.0 | 0.277 | 0.0 |
MP | Li3V2F12 | data_[Li6V4F24]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.3182]
_cell_length_b [10.5285]
_cell_length_c [10.4835]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.7856]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li3V2F12]
_chemical_formula_sum '[Li6 V4 F24]'
_cell_volume [578.4506]
_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 0.3965 0.1732 0.3788 1
Li Li1 2 0.0000 0.0000 0.0000 1
V V2 4 0.2590 0.6496 0.8079 1
F F3 4 0.0027 0.0880 0.6279 1
F F4 4 0.0832 0.7069 0.2496 1
F F5 4 0.1469 0.5731 0.6436 1
F F6 4 0.3956 0.7259 0.9654 1
F F7 4 0.4357 0.0016 0.3568 1
F F8 4 0.4587 0.2085 0.7568 1
] | 0.036 | 0.104 | 0.0291 | 0.0957 |
MP | SbH12C6(N3Cl2)3 | data_[Sb4H48C24N36Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [8.4822]
_cell_length_b [11.6383]
_cell_length_c [20.2098]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [SbH12C6(N3Cl2)3]
_chemical_formula_sum '[Sb4 H48 C24 N36 Cl24]'
_cell_volume [1995.0693]
_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
[
Sb Sb0 4 0.0552 0.3056 0.5916 1
H H1 4 0.0449 0.6746 0.3141 1
H H2 4 0.0546 0.5302 0.7331 1
H H3 4 0.0786 0.0906 0.4316 1
H H4 4 0.0813 0.3479 0.8527 1
H H5 4 0.0927 0.8584 0.1115 1
H H6 4 0.1783 0.7560 0.5041 1
H H7 4 0.1820 0.4763 0.0399 1
H H8 4 0.1867 0.1620 0.7981 1
H H9 4 0.1961 0.0539 0.9619 1
H H10 4 0.1967 0.3503 0.1941 1
H H11 4 0.2062 0.0485 0.1609 1
H H12 4 0.2122 0.3671 0.3880 1
C C13 4 0.0089 0.2769 0.8352 1
C C14 4 0.0569 0.6142 0.7099 1
C C15 4 0.0667 0.0042 0.4512 1
C C16 4 0.0834 0.0245 0.1546 1
C C17 4 0.1139 0.8320 0.4884 1
C C18 4 0.1334 0.4342 0.3705 1
N N19 4 0.0271 0.9258 0.1295 1
N N20 4 0.0403 0.3415 0.0118 1
N N21 4 0.0415 0.5887 0.3313 1
N N22 4 0.0665 0.4494 0.0350 1
N N23 4 0.0675 0.1802 0.8057 1
N N24 4 0.1457 0.7734 0.6618 1
N N25 4 0.1786 0.5341 0.3466 1
N N26 4 0.1833 0.9308 0.4663 1
N N27 4 0.1839 0.6712 0.6902 1
Cl Cl28 4 0.0549 0.8488 0.3014 1
Cl Cl29 4 0.0553 0.0961 0.6290 1
Cl Cl30 4 0.0555 0.5341 0.5426 1
Cl Cl31 4 0.1646 0.8568 0.8303 1
Cl Cl32 4 0.1810 0.7505 0.0098 1
Cl Cl33 4 0.2404 0.6424 0.1748 1
] | 2.879 | 0.106 | 0.5385 | 0.0971 |
MP | ZnH6 | data_[Zn4H24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [11.8531]
_cell_length_b [5.7590]
_cell_length_c [8.1970]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [ZnH6]
_chemical_formula_sum '[Zn4 H24]'
_cell_volume [559.5468]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.1499 0.1380 0.2493 1
H H1 4 0.0141 0.8296 0.5513 1
H H2 4 0.0485 0.7439 0.6009 1
H H3 4 0.0853 0.1736 0.4097 1
H H4 4 0.1253 0.5635 0.2534 1
H H5 4 0.1620 0.5940 0.1809 1
H H6 4 0.2151 0.0976 0.0895 1
] | 4.62 | 0.182 | 0.6534 | 0.1456 |
MP | Mg2GeO4 | data_[Mg16Ge8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [8.3499]
_cell_length_b [8.3499]
_cell_length_c [8.3499]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Mg2GeO4]
_chemical_formula_sum '[Mg16 Ge8 O32]'
_cell_volume [582.1691]
_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 16 0.1250 0.1250 0.1250 1
Ge Ge1 8 0.0000 0.0000 0.5000 1
O O2 32 0.1248 0.1248 0.3752 1
] | 3.073 | 0.0 | 0.5539 | 0.0 |
MP | Er7IrI12 | data_[Er21Ir3I36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Ir 2.2000 1.3500 0.7650
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [15.6763]
_cell_length_b [15.6763]
_cell_length_c [10.9325]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Er7IrI12]
_chemical_formula_sum '[Er21 Ir3 I36]'
_cell_volume [2326.6887]
_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
[
Er Er0 18 0.0436 0.1573 0.8631 1
Er Er1 3 0.0000 0.0000 0.5000 1
Ir Ir2 3 0.0000 0.0000 0.0000 1
I I3 18 0.0183 0.5866 0.6563 1
I I4 18 0.0496 0.1758 0.3393 1
] | 0.385 | 0.0 | 0.1721 | 0.0 |
MP | CaMg30BiO32 | data_[Ca1Mg30Bi1O32]
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
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.6729]
_cell_length_b [8.6729]
_cell_length_c [8.6724]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CaMg30BiO32]
_chemical_formula_sum '[Ca1 Mg30 Bi1 O32]'
_cell_volume [652.3412]
_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 8 0.0000 0.2522 0.2542 1
Mg Mg2 8 0.2431 0.5000 0.2576 1
Mg Mg3 4 0.2461 0.2461 0.0000 1
Mg Mg4 4 0.2493 0.2493 0.5000 1
Mg Mg5 2 0.0000 0.5000 0.0000 1
Mg Mg6 2 0.0000 0.5000 0.5000 1
Mg Mg7 1 0.0000 0.0000 0.5000 1
Mg Mg8 1 0.5000 0.5000 0.5000 1
Bi Bi9 1 0.5000 0.5000 0.0000 1
O O10 8 0.2507 0.2507 0.2493 1
O O11 4 0.0000 0.2518 0.5000 1
O O12 4 0.0000 0.2601 0.0000 1
O O13 4 0.0000 0.5000 0.2551 1
O O14 4 0.2326 0.5000 0.0000 1
O O15 4 0.2475 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2626 1
O O17 2 0.5000 0.5000 0.2692 1
] | 0.145 | 0.097 | 0.0853 | 0.0907 |
MP | LiVF4 | data_[Li2V2F8]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [6.5275]
_cell_length_b [6.7721]
_cell_length_c [3.1311]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [LiVF4]
_chemical_formula_sum '[Li2 V2 F8]'
_cell_volume [138.4095]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.5000 0.4836 1
V V1 2 0.0000 0.0000 0.0012 1
F F2 4 0.0000 0.1900 0.5007 1
F F3 4 0.2069 0.5000 0.9947 1
] | 2.097 | 0.024 | 0.4657 | 0.0305 |
MP | V2OF4 | data_[V8O4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.8225]
_cell_length_b [4.9270]
_cell_length_c [5.7106]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.9417]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [V2OF4]
_chemical_formula_sum '[V8 O4 F16]'
_cell_volume [351.6075]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 8 0.1371 0.2477 0.2868 1
O O1 4 0.0000 0.1308 0.2500 1
F F2 8 0.1170 0.4222 0.9633 1
F F3 8 0.2020 0.0758 0.6317 1
] | 1.843 | 0.104 | 0.4372 | 0.0957 |
MP | YSb(PbO3)2 | data_[Y4Sb4Pb8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Sb 2.0500 1.4500 0.8300
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.3522]
_cell_length_b [5.9369]
_cell_length_c [10.3116]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8535]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [YSb(PbO3)2]
_chemical_formula_sum '[Y4 Sb4 Pb8 O24]'
_cell_volume [599.7514]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.0000 0.2525 0.2500 1
Sb Sb1 4 0.2500 0.2500 0.0000 1
Pb Pb2 8 0.1325 0.2137 0.6273 1
O O3 8 0.1019 0.2075 0.0871 1
O O4 8 0.1470 0.0367 0.8504 1
O O5 8 0.1557 0.4851 0.3842 1
] | 2.769 | 0.015 | 0.5293 | 0.021 |
MP | LaZrF7 | data_[La2Zr2F14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Zr 1.3300 1.5500 0.8600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.3922]
_cell_length_b [5.9166]
_cell_length_c [8.5989]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.9156]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LaZrF7]
_chemical_formula_sum '[La2 Zr2 F14]'
_cell_volume [318.2042]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.3436 0.7029 0.3131 1
Zr Zr1 2 0.1868 0.7109 0.7755 1
F F2 2 0.0243 0.9469 0.2363 1
F F3 2 0.0716 0.4176 0.2365 1
F F4 2 0.1426 0.7132 0.5331 1
F F5 2 0.2416 0.7050 0.0172 1
F F6 2 0.3724 0.9954 0.7813 1
F F7 2 0.4439 0.5029 0.7857 1
F F8 2 0.4446 0.3815 0.4721 1
] | 6.031 | 0.036 | 0.7204 | 0.042 |
MP | Ba2Ag8S7 | data_[Ba4Ag16S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [16.1502]
_cell_length_b [10.9939]
_cell_length_c [4.4396]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Ba2Ag8S7]
_chemical_formula_sum '[Ba4 Ag16 S14]'
_cell_volume [788.2710]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.1369 0.1229 0.7573 1
Ag Ag1 4 0.1048 0.5212 0.2528 1
Ag Ag2 4 0.1440 0.8033 0.2662 1
Ag Ag3 4 0.2098 0.6317 0.7558 1
Ag Ag4 2 0.0000 0.4224 0.7478 1
Ag Ag5 2 0.0000 0.8123 0.6722 1
S S6 4 0.1519 0.4230 0.7438 1
S S7 4 0.2213 0.8543 0.7578 1
S S8 2 0.0000 0.0044 0.2567 1
S S9 2 0.0000 0.2009 0.2625 1
S S10 2 0.0000 0.7010 0.1602 1
] | 0.965 | 0.007 | 0.3084 | 0.0115 |
MP | Tb2H16S3O20 | data_[Tb8H64S12O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.5233]
_cell_length_b [6.7657]
_cell_length_c [18.3917]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.5242]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Tb2H16S3O20]
_chemical_formula_sum '[Tb8 H64 S12 O80]'
_cell_volume [1642.7081]
_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 8 0.1675 0.0210 0.8925 1
H H1 8 0.0061 0.2954 0.3391 1
H H2 8 0.0080 0.3262 0.8936 1
H H3 8 0.0128 0.1756 0.5456 1
H H4 8 0.0541 0.0971 0.1497 1
H H5 8 0.1230 0.4137 0.0084 1
H H6 8 0.1434 0.3552 0.5172 1
H H7 8 0.1715 0.4535 0.6975 1
H H8 8 0.2261 0.0129 0.7448 1
S S9 8 0.2176 0.0283 0.5903 1
S S10 4 0.0000 0.3257 0.7500 1
O O11 8 0.0144 0.1579 0.3575 1
O O12 8 0.0338 0.4514 0.6929 1
O O13 8 0.0421 0.2407 0.9359 1
O O14 8 0.0854 0.1988 0.7874 1
O O15 8 0.1438 0.0781 0.5177 1
O O16 8 0.1577 0.4834 0.5428 1
O O17 8 0.1625 0.0325 0.6514 1
O O18 8 0.1996 0.3235 0.3968 1
O O19 8 0.2405 0.3301 0.9183 1
O O20 8 0.2438 0.4853 0.7020 1
] | 5.498 | 0.01 | 0.697 | 0.0152 |
MP | Fe2CuRh3S8 | data_[Fe6Cu3Rh9S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Cu 1.9000 1.3500 0.8200
Rh 2.2800 1.3500 0.7450
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [6.8382]
_cell_length_b [6.8382]
_cell_length_c [16.6378]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Fe2CuRh3S8]
_chemical_formula_sum '[Fe6 Cu3 Rh9 S24]'
_cell_volume [673.7614]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 3 0.0000 0.0000 0.3817 1
Fe Fe1 3 0.0000 0.0000 0.7509 1
Cu Cu2 3 0.0000 0.0000 0.9996 1
Rh Rh3 9 0.1726 0.3452 0.2078 1
S S4 9 0.0078 0.5039 0.1199 1
S S5 9 0.1828 0.3655 0.9585 1
S S6 3 0.0000 0.0000 0.1339 1
S S7 3 0.0000 0.0000 0.6251 1
] | 0.048 | 0.061 | 0.0365 | 0.0635 |
MP | Cs2HgCl4 | data_[Cs16Hg8Cl32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Hg 2.0000 1.5000 1.2450
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.9018]
_cell_length_b [7.9240]
_cell_length_c [27.8855]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4074]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs2HgCl4]
_chemical_formula_sum '[Cs16 Hg8 Cl32]'
_cell_volume [2187.8942]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0089 0.7444 0.1566 1
Cs Cs1 4 0.1248 0.2309 0.0584 1
Cs Cs2 4 0.3799 0.7458 0.2890 1
Cs Cs3 4 0.4842 0.2143 0.4125 1
Hg Hg4 4 0.2083 0.2296 0.2133 1
Hg Hg5 4 0.2797 0.7197 0.4595 1
Cl Cl6 4 0.0351 0.6564 0.2826 1
Cl Cl7 4 0.1744 0.0649 0.9406 1
Cl Cl8 4 0.1777 0.6958 0.0398 1
Cl Cl9 4 0.1968 0.5791 0.8945 1
Cl Cl10 4 0.2997 0.0140 0.6699 1
Cl Cl11 4 0.3194 0.5202 0.6696 1
Cl Cl12 4 0.3289 0.2481 0.2948 1
Cl Cl13 4 0.4674 0.2355 0.0414 1
] | 3.075 | 0.0 | 0.5541 | 0.0 |
MP | C4SO2 | data_[C32S8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [14.2552]
_cell_length_b [6.0521]
_cell_length_c [9.7870]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [C4SO2]
_chemical_formula_sum '[C32 S8 O16]'
_cell_volume [844.3558]
_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
[
C C0 4 0.0156 0.5517 0.9664 1
C C1 4 0.0368 0.1898 0.3438 1
C C2 4 0.0579 0.7671 0.9054 1
C C3 4 0.0753 0.3800 0.3991 1
C C4 4 0.1722 0.2473 0.7223 1
C C5 4 0.1952 0.0965 0.2284 1
C C6 4 0.2139 0.0335 0.6586 1
C C7 4 0.2334 0.2864 0.2847 1
S S8 4 0.0844 0.9843 0.2427 1
S S9 4 0.1877 0.4876 0.3908 1
O O10 4 0.0434 0.3998 0.0364 1
O O11 4 0.0966 0.3400 0.7223 1
O O12 4 0.1333 0.8608 0.9083 1
O O13 4 0.1854 0.8849 0.5868 1
] | 1.463 | 0.478 | 0.3885 | 0.2871 |
MP | Cs2CeO3 | data_[Cs8Ce4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ce 1.1200 1.8500 1.0800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.8964]
_cell_length_b [14.6178]
_cell_length_c [7.4830]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.3545]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Cs2CeO3]
_chemical_formula_sum '[Cs8 Ce4 O12]'
_cell_volume [670.0111]
_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 0.1243 0.9171 0.2445 1
Cs Cs1 4 0.1945 0.3673 0.3897 1
Ce Ce2 4 0.0105 0.1589 0.0216 1
O O3 4 0.0920 0.5543 0.1841 1
O O4 4 0.1658 0.1314 0.3219 1
O O5 4 0.2252 0.2488 0.9526 1
] | 1.929 | 0.062 | 0.4472 | 0.0643 |
MP | SiO2 | data_[Si24O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_222]
_cell_length_a [17.3736]
_cell_length_b [17.3736]
_cell_length_c [13.0258]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [180]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si24 O48]'
_cell_volume [3404.9780]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 12 0.1636 0.4398 0.0495 1
Si Si1 6 0.0000 0.3798 0.1667 1
Si Si2 6 0.1258 0.5629 0.1667 1
O O3 12 0.0654 0.4703 0.2325 1
O O4 12 0.0664 0.3623 0.0930 1
O O5 12 0.1782 0.4318 0.9238 1
O O6 12 0.1814 0.5382 0.0849 1
] | 5.66 | 0.215 | 0.7043 | 0.1645 |
MP | ScIn3P4 | data_[Sc1In3P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
In 1.7800 1.5500 0.9400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.2171]
_cell_length_b [4.2171]
_cell_length_c [11.9061]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [ScIn3P4]
_chemical_formula_sum '[Sc1 In3 P4]'
_cell_volume [211.7383]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 1 0.0000 0.0000 0.0000 1
In In1 2 0.5000 0.5000 0.2501 1
In In2 1 0.0000 0.0000 0.5000 1
P P3 2 0.0000 0.5000 0.1240 1
P P4 2 0.0000 0.5000 0.6247 1
] | 0.885 | 0.146 | 0.2932 | 0.1236 |
MP | Nb2Co4O9 | data_[Nb4Co8O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [5.2190]
_cell_length_b [5.2190]
_cell_length_c [14.3126]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [Nb2Co4O9]
_chemical_formula_sum '[Nb4 Co8 O18]'
_cell_volume [337.6139]
_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
[
Nb Nb0 1 0.0000 0.0000 0.1414 1
Nb Nb1 1 0.0000 0.0000 0.3585 1
Nb Nb2 1 0.0000 0.0000 0.6428 1
Nb Nb3 1 0.0000 0.0000 0.8589 1
Co Co4 1 0.3333 0.6667 0.1952 1
Co Co5 1 0.3333 0.6667 0.4872 1
Co Co6 1 0.3333 0.6667 0.6889 1
Co Co7 1 0.3333 0.6667 0.9860 1
Co Co8 1 0.6667 0.3333 0.0122 1
Co Co9 1 0.6667 0.3333 0.3046 1
Co Co10 1 0.6667 0.3333 0.5134 1
Co Co11 1 0.6667 0.3333 0.8056 1
O O12 3 0.0020 0.7128 0.7506 1
O O13 3 0.0198 0.6755 0.0841 1
O O14 3 0.0223 0.3424 0.5837 1
O O15 3 0.2907 0.0009 0.2501 1
O O16 3 0.3421 0.0221 0.9167 1
O O17 3 0.3452 0.3243 0.4161 1
] | 1.879 | 0.013 | 0.4415 | 0.0188 |
MP | K3BP3(HO4)3 | data_[K24B8P24H24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [25.4048]
_cell_length_b [7.5917]
_cell_length_c [14.4078]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.8861]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K3BP3(HO4)3]
_chemical_formula_sum '[K24 B8 P24 H24 O96]'
_cell_volume [2433.0471]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0483 0.0471 0.6553 1
K K1 8 0.1060 0.3152 0.4614 1
K K2 8 0.2324 0.4933 0.4116 1
B B3 8 0.1696 0.2701 0.1607 1
P P4 8 0.0761 0.4010 0.1955 1
P P5 8 0.1067 0.1322 0.9581 1
P P6 8 0.2426 0.9768 0.8117 1
H H7 8 0.0450 0.4834 0.0349 1
H H8 8 0.0749 0.3445 0.8343 1
H H9 8 0.1799 0.0888 0.8663 1
O O10 8 0.0188 0.3005 0.1621 1
O O11 8 0.0580 0.2455 0.8608 1
O O12 8 0.0651 0.4541 0.6026 1
O O13 8 0.0728 0.0076 0.9919 1
O O14 8 0.1037 0.4942 0.7981 1
O O15 8 0.1248 0.7332 0.6981 1
O O16 8 0.1427 0.2800 0.0445 1
O O17 8 0.1494 0.0397 0.9264 1
O O18 8 0.2041 0.1267 0.8273 1
O O19 8 0.2043 0.1044 0.1976 1
O O20 8 0.2080 0.5727 0.7050 1
O O21 8 0.2336 0.3459 0.5990 1
] | 4.853 | 0.016 | 0.6657 | 0.0221 |
MP | NdGa3(BO3)4 | data_[Nd3Ga9B12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ga 1.8100 1.3000 0.7600
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [9.5960]
_cell_length_b [9.5960]
_cell_length_c [7.6238]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [NdGa3(BO3)4]
_chemical_formula_sum '[Nd3 Ga9 B12 O36]'
_cell_volume [607.9684]
_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
[
Nd Nd0 3 0.0000 0.0000 0.0000 1
Ga Ga1 9 0.0000 0.4485 0.0000 1
B B2 9 0.0000 0.5553 0.5000 1
B B3 3 0.0000 0.0000 0.5000 1
O O4 18 0.0275 0.8125 0.1866 1
O O5 9 0.0000 0.1452 0.5000 1
O O6 9 0.0000 0.4099 0.5000 1
] | 4.339 | 0.014 | 0.6378 | 0.0199 |
MP | TiP4H8N2O13 | data_[Ti2P8H16N4O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
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 [P-1]
_cell_length_a [5.1589]
_cell_length_b [8.0469]
_cell_length_c [15.1630]
_cell_angle_alpha [83.7673]
_cell_angle_beta [83.0680]
_cell_angle_gamma [81.2009]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TiP4H8N2O13]
_chemical_formula_sum '[Ti2 P8 H16 N4 O26]'
_cell_volume [614.9018]
_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 0.0390 0.9442 0.2393 1
P P1 2 0.1776 0.3293 0.2113 1
P P2 2 0.1884 0.4092 0.6909 1
P P3 2 0.3850 0.2217 0.8572 1
P P4 2 0.4628 0.1009 0.3425 1
H H5 2 0.0308 0.6841 0.5306 1
H H6 2 0.0785 0.7388 0.9509 1
H H7 2 0.0967 0.8720 0.4924 1
H H8 2 0.1853 0.7175 0.4258 1
H H9 2 0.2541 0.5426 0.9471 1
H H10 2 0.2640 0.6540 0.0332 1
H H11 2 0.3514 0.7232 0.5150 1
H H12 2 0.4143 0.7112 0.9331 1
N N13 2 0.1680 0.7465 0.4910 1
N N14 2 0.2513 0.6642 0.9656 1
O O15 2 0.0148 0.7159 0.2990 1
O O16 2 0.0241 0.5929 0.7087 1
O O17 2 0.0575 0.1782 0.1869 1
O O18 2 0.2184 0.0867 0.8377 1
O O19 2 0.2408 0.9658 0.6678 1
O O20 2 0.2434 0.4543 0.1363 1
O O21 2 0.2919 0.3041 0.9414 1
O O22 2 0.3017 0.9680 0.3166 1
O O23 2 0.3211 0.8548 0.1497 1
O O24 2 0.3473 0.4284 0.6039 1
O O25 2 0.3604 0.3682 0.7733 1
O O26 2 0.3620 0.1695 0.4299 1
O O27 2 0.4326 0.2529 0.2604 1
] | 2.768 | 0.026 | 0.5292 | 0.0325 |
MP | Mg3Mn4O7 | data_[Mg6Mn8O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.1200]
_cell_length_b [4.4120]
_cell_length_c [21.8908]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Mg3Mn4O7]
_chemical_formula_sum '[Mg6 Mn8 O14]'
_cell_volume [301.3358]
_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 0.0000 0.0000 0.1411 1
Mg Mg1 2 0.0000 0.0000 0.0000 1
Mn Mn2 4 0.0000 0.0000 0.2858 1
Mn Mn3 4 0.0000 0.0000 0.4289 1
O O4 4 0.0000 0.5000 0.1428 1
O O5 4 0.0000 0.5000 0.2910 1
O O6 4 0.0000 0.5000 0.4298 1
O O7 2 0.0000 0.5000 0.0000 1
] | 0.993 | 0.072 | 0.3136 | 0.0722 |
MP | Li4Ti3V3(SnO8)2 | data_[Li8Ti6V6Sn4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
V 1.6300 1.3500 0.7775
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.4155]
_cell_length_b [6.0112]
_cell_length_c [9.8582]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7830]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Ti3V3(SnO8)2]
_chemical_formula_sum '[Li8 Ti6 V6 Sn4 O32]'
_cell_volume [617.1594]
_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 0.0020 0.0000 0.0068 1
Li Li1 2 0.1675 0.5000 0.6025 1
Li Li2 2 0.3343 0.0000 0.1044 1
Li Li3 2 0.4974 0.5000 0.5087 1
Ti Ti4 4 0.4125 0.2459 0.7849 1
Ti Ti5 2 0.3298 0.5000 0.2825 1
V V6 4 0.0849 0.2556 0.2869 1
V V7 2 0.1756 0.0000 0.7881 1
Sn Sn8 2 0.1618 0.5000 0.0097 1
Sn Sn9 2 0.3307 0.0000 0.5063 1
O O10 4 0.0760 0.2452 0.9007 1
O O11 4 0.2459 0.2807 0.1603 1
O O12 4 0.2656 0.2295 0.6567 1
O O13 4 0.4145 0.2589 0.3990 1
O O14 2 0.0173 0.5000 0.1626 1
O O15 2 0.1572 0.0000 0.4028 1
O O16 2 0.1735 0.5000 0.3939 1
O O17 2 0.3345 0.5000 0.8961 1
O O18 2 0.3483 0.0000 0.8974 1
O O19 2 0.4815 0.0000 0.6663 1
O O20 2 0.4946 0.5000 0.6953 1
O O21 2 0.4960 0.5000 0.1920 1
] | 0.53 | 0.03 | 0.213 | 0.0364 |
MP | Tl4Sn5S12 | data_[Tl8Sn10S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.5040]
_cell_length_b [9.8748]
_cell_length_c [17.3679]
_cell_angle_alpha [104.9975]
_cell_angle_beta [90.1219]
_cell_angle_gamma [111.9249]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Tl4Sn5S12]
_chemical_formula_sum '[Tl8 Sn10 S24]'
_cell_volume [1146.1986]
_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
[
Tl Tl0 2 0.1014 0.4625 0.8547 1
Tl Tl1 2 0.3126 0.7616 0.7020 1
Tl Tl2 2 0.3754 0.4826 0.1432 1
Tl Tl3 2 0.4174 0.1529 0.6127 1
Sn Sn4 2 0.0178 0.3236 0.5972 1
Sn Sn5 2 0.1155 0.9682 0.2700 1
Sn Sn6 2 0.1847 0.1193 0.9421 1
Sn Sn7 2 0.3124 0.8726 0.0525 1
Sn Sn8 2 0.3169 0.4256 0.4175 1
S S9 2 0.0121 0.7076 0.5456 1
S S10 2 0.0381 0.3204 0.9920 1
S S11 2 0.1180 0.9485 0.4073 1
S S12 2 0.1704 0.0820 0.0876 1
S S13 2 0.1896 0.5605 0.3293 1
S S14 2 0.2105 0.1523 0.7981 1
S S15 2 0.2695 0.2374 0.2785 1
S S16 2 0.3066 0.8362 0.1967 1
S S17 2 0.3304 0.4433 0.6728 1
S S18 2 0.3374 0.9143 0.9080 1
S S19 2 0.4700 0.6788 0.0169 1
S S20 2 0.4716 0.6761 0.5219 1
] | 1.276 | 0.012 | 0.361 | 0.0176 |
MP | Li15Bi4(PdO10)2 | data_[Li15Bi4Pd2O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
Pd 2.2000 1.4000 0.8462
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.4034]
_cell_length_b [8.1218]
_cell_length_c [11.2164]
_cell_angle_alpha [92.6226]
_cell_angle_beta [103.5470]
_cell_angle_gamma [104.3554]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li15Bi4(PdO10)2]
_chemical_formula_sum '[Li15 Bi4 Pd2 O20]'
_cell_volume [460.7715]
_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 0.0137 0.4597 0.3911 1
Li Li1 1 0.0181 0.7261 0.1993 1
Li Li2 1 0.0209 0.8144 0.4595 1
Li Li3 1 0.0486 0.6276 0.9001 1
Li Li4 1 0.4587 0.6971 0.5445 1
Li Li5 1 0.4652 0.8739 0.0887 1
Li Li6 1 0.4826 0.0406 0.6186 1
Li Li7 1 0.5128 0.9593 0.3927 1
Li Li8 1 0.5209 0.2270 0.1984 1
Li Li9 1 0.5261 0.1164 0.8995 1
Li Li10 1 0.5328 0.3095 0.4632 1
Li Li11 1 0.9678 0.3754 0.0909 1
Li Li12 1 0.9726 0.1889 0.5435 1
Li Li13 1 0.9833 0.2694 0.7960 1
Li Li14 1 0.9912 0.5509 0.6167 1
Bi Bi15 1 0.0015 0.0933 0.2795 1
Bi Bi16 1 0.5007 0.4121 0.7215 1
Bi Bi17 1 0.5031 0.5920 0.2805 1
Bi Bi18 1 0.9983 0.9032 0.7204 1
Pd Pd19 1 0.4989 0.4942 0.0014 1
Pd Pd20 1 0.9980 0.0051 0.9996 1
O O21 1 0.2141 0.9809 0.1645 1
O O22 1 0.2178 0.8995 0.9138 1
O O23 1 0.2309 0.8065 0.6291 1
O O24 1 0.2478 0.4407 0.5578 1
O O25 1 0.2495 0.3352 0.2551 1
O O26 1 0.2511 0.0666 0.4433 1
O O27 1 0.2546 0.1602 0.7348 1
O O28 1 0.2584 0.7002 0.3582 1
O O29 1 0.2688 0.4949 0.8378 1
O O30 1 0.2772 0.6038 0.0906 1
O O31 1 0.7236 0.4837 0.1671 1
O O32 1 0.7240 0.3942 0.9119 1
O O33 1 0.7325 0.2940 0.6402 1
O O34 1 0.7422 0.9348 0.5574 1
O O35 1 0.7515 0.8356 0.2583 1
O O36 1 0.7517 0.5615 0.4431 1
O O37 1 0.7587 0.2000 0.3596 1
O O38 1 0.7710 0.1069 0.0914 1
O O39 1 0.7999 0.6445 0.7335 1
O O40 1 0.8024 0.0351 0.8353 1
] | 0.036 | 0.026 | 0.0291 | 0.0325 |
MP | CsErCdTe3 | data_[Cs4Er4Cd4Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Er 1.2400 1.7500 1.0300
Cd 1.6900 1.5500 1.0900
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.5274]
_cell_length_b [17.3755]
_cell_length_c [11.8408]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CsErCdTe3]
_chemical_formula_sum '[Cs4 Er4 Cd4 Te12]'
_cell_volume [931.4711]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.2489 0.2500 1
Er Er1 4 0.0000 0.0000 0.0000 1
Cd Cd2 4 0.0000 0.4624 0.7500 1
Te Te3 8 0.0000 0.3808 0.5447 1
Te Te4 4 0.0000 0.0648 0.7500 1
] | 1.549 | 0.0 | 0.4003 | 0.0 |
MP | Li6Co2OF11 | data_[Li6Co2O1F11]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1270]
_cell_length_b [5.4524]
_cell_length_c [8.6955]
_cell_angle_alpha [106.8393]
_cell_angle_beta [90.2805]
_cell_angle_gamma [117.9761]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li6Co2OF11]
_chemical_formula_sum '[Li6 Co2 O1 F11]'
_cell_volume [202.5989]
_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 0.0528 0.0612 0.6826 1
Li Li1 1 0.1912 0.4313 0.0816 1
Li Li2 1 0.2884 0.5897 0.4377 1
Li Li3 1 0.4457 0.9098 0.8133 1
Li Li4 1 0.5095 0.0601 0.1668 1
Li Li5 1 0.7472 0.4415 0.5683 1
Co Co6 1 0.7661 0.5314 0.9259 1
Co Co7 1 0.9826 0.9649 0.3218 1
O O8 1 0.7475 0.7607 0.1341 1
F F9 1 0.1669 0.7498 0.6249 1
F F10 1 0.2035 0.7361 0.9699 1
F F11 1 0.2100 0.7599 0.2791 1
F F12 1 0.2666 0.2414 0.5160 1
F F13 1 0.2686 0.2497 0.2274 1
F F14 1 0.3327 0.2786 0.8910 1
F F15 1 0.7155 0.7300 0.7955 1
F F16 1 0.7381 0.7655 0.4555 1
F F17 1 0.7656 0.2492 0.0228 1
F F18 1 0.7763 0.2465 0.7269 1
F F19 1 0.8056 0.2150 0.3584 1
] | 0.979 | 0.071 | 0.311 | 0.0714 |
MP | NaGdO2 | data_[Na4Gd4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Gd 1.2000 1.8000 1.0750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [4.6824]
_cell_length_b [4.6824]
_cell_length_c [10.6389]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [NaGdO2]
_chemical_formula_sum '[Na4 Gd4 O8]'
_cell_volume [233.2519]
_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 0.5000 1
Gd Gd1 4 0.0000 0.0000 0.0000 1
O O2 8 0.0000 0.0000 0.2199 1
] | 3.117 | 0.0 | 0.5573 | 0.0 |
MP | Li2MnNb3O8 | data_[Li4Mn2Nb6O16]
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
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [6.1345]
_cell_length_b [6.1345]
_cell_length_c [10.2616]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Li2MnNb3O8]
_chemical_formula_sum '[Li4 Mn2 Nb6 O16]'
_cell_volume [334.4244]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.4953 1
Li Li1 2 0.3333 0.6667 0.8904 1
Mn Mn2 2 0.3333 0.6667 0.5012 1
Nb Nb3 6 0.1768 0.3536 0.2141 1
O O4 6 0.0256 0.5128 0.3359 1
O O5 6 0.1565 0.3130 0.6062 1
O O6 2 0.0000 0.0000 0.3141 1
O O7 2 0.3333 0.6667 0.0845 1
] | 0.153 | 0.107 | 0.0888 | 0.0978 |
MP | CuCSN | data_[Cu2C2S2N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [3.8400]
_cell_length_b [3.8400]
_cell_length_c [10.9532]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [CuCSN]
_chemical_formula_sum '[Cu2 C2 S2 N2]'
_cell_volume [139.8723]
_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
[
Cu Cu0 2 0.3333 0.6667 0.0003 1
C C1 2 0.3333 0.6667 0.2805 1
S S2 2 0.3333 0.6667 0.4323 1
N N3 2 0.3333 0.6667 0.1731 1
] | 2.069 | 0.163 | 0.4627 | 0.1342 |
MP | SrCa3Al8(SiO5)8 | data_[Sr1Ca3Al8Si8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.9108]
_cell_length_b [13.0862]
_cell_length_c [8.9251]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1558]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [SrCa3Al8(SiO5)8]
_chemical_formula_sum '[Sr1 Ca3 Al8 Si8 O40]'
_cell_volume [690.3484]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.9944 0.5000 0.3282 1
Ca Ca1 1 0.0040 0.0000 0.6630 1
Ca Ca2 1 0.4950 0.5000 0.8370 1
Ca Ca3 1 0.5039 0.0000 0.1639 1
Al Al4 2 0.2502 0.2494 0.7500 1
Al Al5 2 0.2509 0.2483 0.2500 1
Al Al6 2 0.7489 0.2482 0.2499 1
Al Al7 2 0.7499 0.2495 0.7500 1
Si Si8 2 0.0013 0.3801 0.9769 1
Si Si9 2 0.4988 0.1186 0.5209 1
Si Si10 2 0.5009 0.3795 0.4807 1
Si Si11 2 0.9988 0.1187 0.0207 1
O O12 2 0.0004 0.1845 0.8630 1
O O13 2 0.0004 0.1904 0.3507 1
O O14 2 0.2270 0.1338 0.1233 1
O O15 2 0.2313 0.3633 0.8775 1
O O16 2 0.2702 0.1354 0.6220 1
O O17 2 0.2751 0.3611 0.3784 1
O O18 2 0.4994 0.3158 0.6399 1
O O19 2 0.4995 0.3085 0.1486 1
O O20 2 0.5003 0.1818 0.3613 1
O O21 2 0.5004 0.1904 0.8518 1
O O22 2 0.7270 0.3593 0.3807 1
O O23 2 0.7272 0.1343 0.6239 1
O O24 2 0.7703 0.1349 0.1213 1
O O25 2 0.7715 0.3649 0.8754 1
O O26 2 0.9993 0.3166 0.1369 1
O O27 2 0.9997 0.3087 0.6489 1
O O28 1 0.0043 0.5000 0.0379 1
O O29 1 0.0283 0.5000 0.6264 1
O O30 1 0.4739 0.0000 0.8874 1
O O31 1 0.4963 0.0000 0.4545 1
O O32 1 0.5039 0.5000 0.5430 1
O O33 1 0.5280 0.5000 0.1127 1
O O34 1 0.9739 0.0000 0.3875 1
O O35 1 0.9964 0.0000 0.9530 1
] | 0.027 | 0.26 | 0.0232 | 0.1886 |
MP | HfZrOs2 | data_[Hf2Zr2Os4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Zr 1.3300 1.5500 0.8600
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.6604]
_cell_length_b [10.7231]
_cell_length_c [12.3634]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [HfZrOs2]
_chemical_formula_sum '[Hf2 Zr2 Os4]'
_cell_volume [1280.7247]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 2 0.0000 0.5000 0.5000 1
Zr Zr1 2 0.0000 0.0000 0.0000 1
Os Os2 4 0.2493 0.0000 0.0000 1
] | 0.13 | 4.413 | 0.0786 | 0.926 |
MP | Mn2Zn3(SiO4)3 | data_[Mn16Zn24Si24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Zn 1.6500 1.3500 0.8800
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [12.0888]
_cell_length_b [12.0888]
_cell_length_c [11.4286]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [Mn2Zn3(SiO4)3]
_chemical_formula_sum '[Mn16 Zn24 Si24 O96]'
_cell_volume [1670.1666]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 16 0.0000 0.2500 0.1250 1
Zn Zn1 16 0.1318 0.2500 0.3750 1
Zn Zn2 8 0.0000 0.0000 0.2500 1
Si Si3 16 0.1254 0.2500 0.8750 1
Si Si4 8 0.0000 0.0000 0.0000 1
O O5 32 0.0341 0.6994 0.4700 1
O O6 32 0.0501 0.4083 0.6558 1
O O7 32 0.1602 0.2119 0.5660 1
] | 1.255 | 0.157 | 0.3578 | 0.1305 |
MP | BaLaTaZnO6 | data_[Ba4La4Ta4Zn4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
La 1.1000 1.9500 1.1720
Ta 1.5000 1.4500 0.8200
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [8.1645]
_cell_length_b [8.1645]
_cell_length_c [8.1645]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [BaLaTaZnO6]
_chemical_formula_sum '[Ba4 La4 Ta4 Zn4 O24]'
_cell_volume [544.2427]
_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 0.2500 0.2500 0.2500 1
La La1 4 0.2500 0.2500 0.7500 1
Ta Ta2 4 0.0000 0.0000 0.5000 1
Zn Zn3 4 0.0000 0.0000 0.0000 1
O O4 24 0.0000 0.0000 0.2562 1
] | 2.238 | 0.12 | 0.4803 | 0.1067 |
MP | Li5Bi(P2O7)2 | data_[Li10Bi2P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
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 [7.2441]
_cell_length_b [8.7284]
_cell_length_c [9.9015]
_cell_angle_alpha [76.9910]
_cell_angle_beta [76.7465]
_cell_angle_gamma [69.0295]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li5Bi(P2O7)2]
_chemical_formula_sum '[Li10 Bi2 P8 O28]'
_cell_volume [561.9361]
_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 0.0354 0.4858 0.1392 1
Li Li1 2 0.2417 0.7316 0.9098 1
Li Li2 2 0.2830 0.2617 0.5842 1
Li Li3 2 0.3361 0.1886 0.2778 1
Li Li4 2 0.4414 0.4877 0.3570 1
Bi Bi5 2 0.1281 0.8725 0.2373 1
P P6 2 0.1204 0.6347 0.5737 1
P P7 2 0.1663 0.1412 0.9658 1
P P8 2 0.3067 0.8976 0.5445 1
P P9 2 0.4120 0.3430 0.9482 1
O O10 2 0.0269 0.2587 0.8592 1
O O11 2 0.0766 0.3706 0.3363 1
O O12 2 0.0811 0.1830 0.1148 1
O O13 2 0.1241 0.6585 0.4129 1
O O14 2 0.1416 0.8032 0.6038 1
O O15 2 0.2110 0.9584 0.9611 1
O O16 2 0.2166 0.0489 0.6220 1
O O17 2 0.2211 0.4923 0.9311 1
O O18 2 0.3055 0.4860 0.6065 1
O O19 2 0.3189 0.9441 0.3836 1
O O20 2 0.3743 0.1807 0.9149 1
O O21 2 0.4081 0.6465 0.1700 1
O O22 2 0.4602 0.3052 0.0959 1
O O23 2 0.4951 0.2246 0.4123 1
] | 4.183 | 0.047 | 0.6288 | 0.0518 |
MP | BaMo2Se2O11 | data_[Ba4Mo8Se8O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mo 2.1600 1.4500 0.7750
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [16.1036]
_cell_length_b [8.1376]
_cell_length_c [7.9901]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [BaMo2Se2O11]
_chemical_formula_sum '[Ba4 Mo8 Se8 O44]'
_cell_volume [1047.0616]
_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 0.2315 0.8321 1
Mo Mo1 8 0.1085 0.2659 0.3403 1
Se Se2 8 0.2078 0.0845 0.6898 1
O O3 8 0.0890 0.2439 0.1262 1
O O4 8 0.0907 0.4753 0.3709 1
O O5 8 0.1403 0.2267 0.6037 1
O O6 8 0.1418 0.0067 0.8402 1
O O7 8 0.2353 0.2799 0.3181 1
O O8 4 0.0000 0.1855 0.4174 1
] | 2.59 | 0.0 | 0.5137 | 0.0 |
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