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 | V16FeO41 | data_[V16Fe1O41]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [11.7101]
_cell_length_b [14.6376]
_cell_length_c [4.5570]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [V16FeO41]
_chemical_formula_sum '[V16 Fe1 O41]'
_cell_volume [781.1121]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.1475 0.2478 0.8996 1
V V1 4 0.3443 0.3676 0.1139 1
V V2 4 0.3510 0.1234 0.0964 1
V V3 2 0.1476 0.0000 0.8998 1
V V4 2 0.1496 0.5000 0.9021 1
Fe Fe5 1 0.5000 0.5000 0.0367 1
O O6 4 0.1390 0.2474 0.5477 1
O O7 4 0.1796 0.1236 0.0022 1
O O8 4 0.1801 0.3742 0.9979 1
O O9 4 0.3161 0.2456 0.9899 1
O O10 4 0.3433 0.3605 0.4650 1
O O11 4 0.3576 0.1240 0.4486 1
O O12 2 0.0000 0.2488 0.0198 1
O O13 2 0.1411 0.0000 0.5478 1
O O14 2 0.1436 0.5000 0.5505 1
O O15 2 0.3179 0.0000 0.9953 1
O O16 2 0.3233 0.5000 0.0090 1
O O17 2 0.5000 0.1239 0.9837 1
O O18 2 0.5000 0.3633 0.9970 1
O O19 1 0.0000 0.0000 0.0170 1
O O20 1 0.0000 0.5000 0.0115 1
O O21 1 0.5000 0.5000 0.4439 1
] | 0.524 | 0.092 | 0.2114 | 0.0871 |
MP | K4PbO4 | data_[K8Pb2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6937]
_cell_length_b [6.7019]
_cell_length_c [10.0134]
_cell_angle_alpha [79.7442]
_cell_angle_beta [71.5329]
_cell_angle_gamma [67.5440]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K4PbO4]
_chemical_formula_sum '[K8 Pb2 O8]'
_cell_volume [392.9377]
_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 0.0422 0.2733 0.8865 1
K K1 2 0.2382 0.2531 0.4768 1
K K2 2 0.4132 0.7521 0.3271 1
K K3 2 0.4862 0.2280 0.0624 1
Pb Pb4 2 0.1530 0.7798 0.7450 1
O O5 2 0.1595 0.6269 0.5773 1
O O6 2 0.1701 0.0241 0.1422 1
O O7 2 0.2971 0.5249 0.8830 1
O O8 2 0.3573 0.9738 0.6931 1
] | 1.7 | 0.0 | 0.4199 | 0.0 |
MP | SmSbMo2O9 | data_[Sm8Sb8Mo16O72]
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
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.1969]
_cell_length_b [14.5790]
_cell_length_c [10.9919]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.5414]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [SmSbMo2O9]
_chemical_formula_sum '[Sm8 Sb8 Mo16 O72]'
_cell_volume [1762.6797]
_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
[
Sm Sm0 4 0.0000 0.1249 0.2500 1
Sm Sm1 4 0.0000 0.3266 0.7500 1
Sb Sb2 8 0.1348 0.4865 0.5371 1
Mo Mo3 8 0.1535 0.1054 0.0259 1
Mo Mo4 8 0.2469 0.1877 0.6945 1
O O5 8 0.0176 0.4413 0.5986 1
O O6 8 0.0803 0.0150 0.8994 1
O O7 8 0.0855 0.2116 0.9355 1
O O8 8 0.1198 0.2610 0.2758 1
O O9 8 0.1362 0.0882 0.1754 1
O O10 8 0.1443 0.1621 0.5064 1
O O11 8 0.1757 0.2661 0.7494 1
O O12 8 0.1878 0.4079 0.9230 1
O O13 8 0.2094 0.4207 0.2004 1
] | 3.239 | 0.002 | 0.5665 | 0.0042 |
MP | Li4MnFe3O8 | data_[Li4Mn1Fe3O8]
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 [P1]
_cell_length_a [5.0937]
_cell_length_b [5.5311]
_cell_length_c [6.6519]
_cell_angle_alpha [90.2410]
_cell_angle_beta [90.1808]
_cell_angle_gamma [92.0278]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4MnFe3O8]
_chemical_formula_sum '[Li4 Mn1 Fe3 O8]'
_cell_volume [187.2895]
_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 0.4936 0.5831 0.8760 1
Li Li1 1 0.4985 0.0867 0.6240 1
Li Li2 1 0.9903 0.4198 0.1238 1
Li Li3 1 0.9975 0.9171 0.3781 1
Mn Mn4 1 0.4990 0.0835 0.1278 1
Fe Fe5 1 0.0025 0.9162 0.8709 1
Fe Fe6 1 0.4945 0.5866 0.3740 1
Fe Fe7 1 0.9955 0.4168 0.6243 1
O O8 1 0.3725 0.4327 0.6144 1
O O9 1 0.3750 0.4162 0.1393 1
O O10 1 0.3777 0.9401 0.8757 1
O O11 1 0.4013 0.9172 0.3740 1
O O12 1 0.8711 0.5672 0.3850 1
O O13 1 0.8751 0.0500 0.1142 1
O O14 1 0.8908 0.5830 0.8628 1
O O15 1 0.8914 0.0838 0.6355 1
] | 0.632 | 0.098 | 0.2385 | 0.0914 |
MP | CdNi2H24(ClO2)6 | data_[Cd2Ni4H48Cl12O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [9.9855]
_cell_length_b [9.9855]
_cell_length_c [11.4073]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [CdNi2H24(ClO2)6]
_chemical_formula_sum '[Cd2 Ni4 H48 Cl12 O24]'
_cell_volume [985.0303]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 1 0.0000 0.0000 0.0030 1
Cd Cd1 1 0.3333 0.6667 0.5321 1
Ni Ni2 1 0.0000 0.0000 0.5131 1
Ni Ni3 1 0.3333 0.6667 0.0308 1
Ni Ni4 1 0.6667 0.3333 0.1174 1
Ni Ni5 1 0.6667 0.3333 0.6128 1
H H6 3 0.0464 0.1766 0.3264 1
H H7 3 0.0577 0.8117 0.6323 1
H H8 3 0.0833 0.6487 0.9290 1
H H9 3 0.1314 0.8489 0.4242 1
H H10 3 0.1329 0.5566 0.2145 1
H H11 3 0.1445 0.4227 0.1463 1
H H12 3 0.1980 0.1115 0.6945 1
H H13 3 0.2264 0.7566 0.8468 1
H H14 3 0.3750 0.2420 0.1916 1
H H15 3 0.3777 0.1751 0.5338 1
H H16 3 0.4543 0.3148 0.7682 1
H H17 3 0.4589 0.1400 0.9674 1
H H18 3 0.4734 0.1051 0.4755 1
H H19 3 0.4847 0.0433 0.0651 1
H H20 3 0.4880 0.3220 0.2953 1
H H21 3 0.5199 0.0445 0.7031 1
Cl Cl22 3 0.0719 0.8424 0.1564 1
Cl Cl23 3 0.0886 0.6002 0.3995 1
Cl Cl24 3 0.1532 0.4332 0.6729 1
Cl Cl25 3 0.2583 0.1227 0.8754 1
O O26 3 0.0475 0.1912 0.4121 1
O O27 3 0.1407 0.5210 0.1352 1
O O28 3 0.1907 0.1490 0.6156 1
O O29 3 0.1955 0.7137 0.9272 1
O O30 3 0.4736 0.2595 0.2249 1
O O31 3 0.4810 0.2015 0.5045 1
O O32 3 0.5400 0.1361 0.0157 1
O O33 3 0.5413 0.3934 0.7218 1
] | 4.043 | 0.008 | 0.6204 | 0.0128 |
MP | Cs4NaHf3H2F19 | data_[Cs8Na2Hf6H4F38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Na 0.9300 1.8000 1.1600
Hf 1.3000 1.5500 0.8500
H 2.2000 0.2500 0.0000
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.6298]
_cell_length_b [6.9845]
_cell_length_c [13.4700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.6737]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Cs4NaHf3H2F19]
_chemical_formula_sum '[Cs8 Na2 Hf6 H4 F38]'
_cell_volume [1023.6908]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.0299 0.7500 0.4163 1
Cs Cs1 2 0.1372 0.2500 0.9241 1
Cs Cs2 2 0.3562 0.2500 0.5732 1
Cs Cs3 2 0.4760 0.7500 0.0719 1
Na Na4 2 0.2637 0.7500 0.2505 1
Hf Hf5 2 0.0840 0.2500 0.2455 1
Hf Hf6 2 0.2301 0.7500 0.7490 1
Hf Hf7 2 0.4056 0.2500 0.2525 1
H H8 2 0.1311 0.7500 0.9980 1
H H9 2 0.3761 0.7500 0.5040 1
F F10 4 0.0826 0.5823 0.7633 1
F F11 4 0.1238 0.5287 0.2410 1
F F12 4 0.1987 0.5552 0.6308 1
F F13 4 0.3174 0.5539 0.8617 1
F F14 4 0.4153 0.5364 0.2588 1
F F15 2 0.0195 0.7500 0.9168 1
F F16 2 0.0928 0.2500 0.3968 1
F F17 2 0.2109 0.7500 0.0600 1
F F18 2 0.2165 0.2500 0.1568 1
F F19 2 0.2832 0.2500 0.3405 1
F F20 2 0.2992 0.7500 0.4388 1
F F21 2 0.4000 0.2500 0.1016 1
F F22 2 0.4069 0.7500 0.7336 1
F F23 2 0.4884 0.7500 0.5841 1
] | 6.864 | 0.0 | 0.7533 | 0.0 |
MP | SrBe3O4 | data_[Sr2Be6O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Be 1.5700 1.0500 0.5900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-62c]
_cell_length_a [4.6222]
_cell_length_b [4.6222]
_cell_length_c [8.9874]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [190]
_chemical_formula_structural [SrBe3O4]
_chemical_formula_sum '[Sr2 Be6 O8]'
_cell_volume [166.2881]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.3333 0.6667 0.2500 1
Be Be1 4 0.3333 0.6667 0.5713 1
Be Be2 2 0.0000 0.0000 0.0000 1
O O3 6 0.0000 0.6661 0.0000 1
O O4 2 0.3333 0.6667 0.7500 1
] | 4.13 | 0.0 | 0.6256 | 0.0 |
MP | CsYP2O7 | data_[Cs4Y4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Y 1.2200 1.8000 1.0400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0277]
_cell_length_b [11.0507]
_cell_length_c [8.8987]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3160]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsYP2O7]
_chemical_formula_sum '[Cs4 Y4 P8 O28]'
_cell_volume [764.9044]
_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 0.1999 0.6908 0.0522 1
Y Y1 4 0.2367 0.0995 0.2526 1
P P2 4 0.1312 0.0964 0.8216 1
P P3 4 0.4273 0.1297 0.6827 1
O O4 4 0.0035 0.0038 0.7288 1
O O5 4 0.0849 0.2257 0.7614 1
O O6 4 0.1536 0.0853 0.9955 1
O O7 4 0.3172 0.0613 0.7900 1
O O8 4 0.3341 0.1037 0.5145 1
O O9 4 0.3944 0.5715 0.7687 1
O O10 4 0.4375 0.2358 0.2252 1
] | 5.117 | 0.0 | 0.6789 | 0.0 |
MP | NaGaP2O7 | data_[Na4Ga4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ga 1.8100 1.3000 0.7600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3741]
_cell_length_b [7.9231]
_cell_length_c [9.5743]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.1558]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaGaP2O7]
_chemical_formula_sum '[Na4 Ga4 P8 O28]'
_cell_volume [518.0800]
_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 0.2896 0.5250 0.2971 1
Ga Ga1 4 0.2581 0.5068 0.7491 1
P P2 4 0.0741 0.7457 0.4555 1
P P3 4 0.3280 0.2105 0.5463 1
O O4 4 0.0109 0.5836 0.3610 1
O O5 4 0.1234 0.1522 0.5599 1
O O6 4 0.1846 0.6335 0.8942 1
O O7 4 0.1911 0.7131 0.6227 1
O O8 4 0.3069 0.2027 0.3813 1
O O9 4 0.3642 0.1056 0.1031 1
O O10 4 0.4698 0.0842 0.6513 1
] | 4.265 | 0.012 | 0.6336 | 0.0176 |
MP | CsGdS2 | data_[Cs3Gd3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Gd 1.2000 1.8000 1.0750
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.1609]
_cell_length_b [4.1609]
_cell_length_c [24.1725]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CsGdS2]
_chemical_formula_sum '[Cs3 Gd3 S6]'
_cell_volume [362.4299]
_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 0.0000 0.0000 1
Gd Gd1 3 -0.0000 -0.0000 0.5000 1
S S2 6 0.0000 0.0000 0.2274 1
] | 1.833 | 0.0 | 0.4361 | 0.0 |
MP | Nb2Se17Cl12 | data_[Nb4Se34Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [11.9865]
_cell_length_b [13.7987]
_cell_length_c [13.8860]
_cell_angle_alpha [111.1919]
_cell_angle_beta [99.4249]
_cell_angle_gamma [99.5982]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Nb2Se17Cl12]
_chemical_formula_sum '[Nb4 Se34 Cl24]'
_cell_volume [2047.7706]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 2 0.1650 0.2828 0.0028 1
Nb Nb1 2 0.3134 0.7292 0.5219 1
Se Se2 2 0.0404 0.0427 0.3997 1
Se Se3 2 0.0706 0.1179 0.2768 1
Se Se4 2 0.1197 0.3982 0.6618 1
Se Se5 2 0.1220 0.3064 0.3782 1
Se Se6 2 0.1522 0.5859 0.7380 1
Se Se7 2 0.1876 0.6276 0.9224 1
Se Se8 2 0.2389 0.0708 0.4905 1
Se Se9 2 0.2531 0.1921 0.6583 1
Se Se10 2 0.2652 0.8982 0.2193 1
Se Se11 2 0.3100 0.3752 0.6492 1
Se Se12 2 0.3158 0.3399 0.4639 1
Se Se13 2 0.3207 0.9064 0.9661 1
Se Se14 2 0.3265 0.0188 0.1455 1
Se Se15 2 0.3871 0.6639 0.1532 1
Se Se16 2 0.3930 0.6490 0.9643 1
Se Se17 2 0.4441 0.8438 0.2514 1
Se Se18 2 0.4785 0.8325 0.9841 1
Cl Cl19 2 0.0217 0.1748 0.0442 1
Cl Cl20 2 0.0308 0.2773 0.8550 1
Cl Cl21 2 0.1205 0.4415 0.1120 1
Cl Cl22 2 0.1566 0.5799 0.4936 1
Cl Cl23 2 0.1918 0.7592 0.3867 1
Cl Cl24 2 0.2111 0.1244 0.8896 1
Cl Cl25 2 0.2397 0.8426 0.6570 1
Cl Cl26 2 0.3098 0.2957 0.1494 1
Cl Cl27 2 0.3195 0.3885 0.9593 1
Cl Cl28 2 0.3929 0.6144 0.3881 1
Cl Cl29 2 0.4297 0.6871 0.6496 1
Cl Cl30 2 0.4628 0.8790 0.5471 1
] | 1.317 | 0.0 | 0.3673 | 0.0 |
MP | SrSmAl3O7 | data_[Sr4Sm4Al12O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sm 1.1700 1.8500 1.2290
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmm2]
_cell_length_a [11.1023]
_cell_length_b [11.2184]
_cell_length_c [5.2143]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [SrSmAl3O7]
_chemical_formula_sum '[Sr4 Sm4 Al12 O28]'
_cell_volume [649.4435]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.1620 0.5098 1
Sm Sm1 4 0.1615 0.5000 0.4855 1
Al Al2 4 0.0000 0.3601 0.9591 1
Al Al3 4 0.1466 0.0000 0.0393 1
Al Al4 4 0.2500 0.2500 0.0039 1
O O5 8 0.1264 0.2927 0.8114 1
O O6 8 0.2176 0.1230 0.1991 1
O O7 4 0.0000 0.3724 0.2952 1
O O8 4 0.1559 0.0000 0.7055 1
O O9 2 0.0000 0.0000 0.1610 1
O O10 2 0.0000 0.5000 0.7999 1
] | 4.241 | 0.0 | 0.6322 | 0.0 |
MP | La6B(NO2)3 | data_[La24B4N12O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
B 2.0400 0.8500 0.4100
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.6816]
_cell_length_b [25.0384]
_cell_length_c [11.0079]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [La6B(NO2)3]
_chemical_formula_sum '[La24 B4 N12 O24]'
_cell_volume [1014.7144]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 8 0.0000 0.0679 0.5654 1
La La1 8 0.0000 0.3128 0.5692 1
La La2 4 0.0000 0.3007 0.2500 1
La La3 4 0.0000 0.4524 0.7500 1
B B4 4 0.0000 0.1404 0.2500 1
N N5 8 0.0000 0.1107 0.1339 1
N N6 4 0.0000 0.1994 0.2500 1
O O7 8 0.0000 0.2174 0.5919 1
O O8 8 0.0000 0.3765 0.1064 1
O O9 4 0.0000 0.0129 0.7500 1
O O10 4 0.0000 0.5000 0.0000 1
] | 1.093 | 0.005 | 0.3313 | 0.0088 |
MP | RbLaMnWO6 | data_[Rb2La2Mn2W2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
La 1.1000 1.9500 1.1720
Mn 1.5500 1.4000 0.6483
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.7677]
_cell_length_b [5.7883]
_cell_length_c [8.3596]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5192]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [RbLaMnWO6]
_chemical_formula_sum '[Rb2 La2 Mn2 W2 O12]'
_cell_volume [279.0776]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.2432 0.7620 0.0007 1
La La1 2 0.2454 0.8033 0.4998 1
Mn Mn2 2 0.2545 0.2744 0.7529 1
W W3 2 0.2428 0.2691 0.2555 1
O O4 2 0.0138 0.9799 0.7437 1
O O5 2 0.0404 0.0013 0.2533 1
O O6 2 0.1801 0.2480 0.4964 1
O O7 2 0.2809 0.2702 0.0324 1
O O8 2 0.4633 0.5220 0.3082 1
O O9 2 0.4953 0.5532 0.6915 1
] | 1.69 | 0.024 | 0.4186 | 0.0305 |
MP | ZrCrAgS4 | data_[Zr2Cr2Ag2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Cr 1.6600 1.4000 0.9400
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [14.0827]
_cell_length_b [3.6374]
_cell_length_c [6.1088]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.3861]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [ZrCrAgS4]
_chemical_formula_sum '[Zr2 Cr2 Ag2 S8]'
_cell_volume [285.0055]
_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
[
Zr Zr0 2 0.2457 0.0000 0.2267 1
Cr Cr1 2 0.2547 0.5000 0.7706 1
Ag Ag2 2 0.4972 0.0000 0.4819 1
S S3 2 0.1299 0.5000 0.9588 1
S S4 2 0.1502 0.0000 0.5122 1
S S5 2 0.3566 0.5000 0.5347 1
S S6 2 0.3656 0.0000 0.0150 1
] | 0.793 | 0.027 | 0.2745 | 0.0335 |
MP | SiC | data_[Si4C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [4.3796]
_cell_length_b [4.3796]
_cell_length_c [4.3796]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [SiC]
_chemical_formula_sum '[Si4 C4]'
_cell_volume [84.0024]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 4 0.2500 0.2500 0.7500 1
C C1 4 0.0000 0.0000 0.0000 1
] | 1.367 | 0.0 | 0.3747 | 0.0 |
MP | Li2VF5 | data_[Li16V8F40]
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 [Pbam]
_cell_length_a [7.4205]
_cell_length_b [19.2532]
_cell_length_c [5.5104]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Li2VF5]
_chemical_formula_sum '[Li16 V8 F40]'
_cell_volume [787.2612]
_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 0.1010 0.6563 0.5000 1
Li Li1 4 0.1827 0.5185 0.5000 1
Li Li2 4 0.2275 0.2348 0.0000 1
Li Li3 4 0.2307 0.0848 0.0000 1
V V4 4 0.0008 0.1539 0.5000 1
V V5 4 0.1412 0.3970 0.0000 1
F F6 8 0.0326 0.5748 0.2610 1
F F7 8 0.1885 0.8616 0.2508 1
F F8 8 0.1894 0.1655 0.2433 1
F F9 4 0.0328 0.3037 0.0000 1
F F10 4 0.0387 0.7483 0.5000 1
F F11 4 0.0907 0.0595 0.5000 1
F F12 4 0.2350 0.9850 0.0000 1
] | 2.05 | 0.092 | 0.4606 | 0.0871 |
MP | NaYSn | data_[Na4Y4Sn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Y 1.2200 1.8000 1.0400
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.2822]
_cell_length_b [7.2822]
_cell_length_c [7.2822]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [NaYSn]
_chemical_formula_sum '[Na4 Y4 Sn4]'
_cell_volume [386.1735]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.0000 1
Y Y1 4 0.2500 0.2500 0.7500 1
Sn Sn2 4 0.0000 0.0000 0.5000 1
] | 0.102 | 0.508 | 0.0654 | 0.2988 |
MP | BaYCl5 | data_[Ba4Y4Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [5.5802]
_cell_length_b [19.3616]
_cell_length_c [6.8805]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.1787]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaYCl5]
_chemical_formula_sum '[Ba4 Y4 Cl20]'
_cell_volume [742.2306]
_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 0.3283 0.2500 1
Y Y1 4 0.0000 0.0762 0.2500 1
Cl Cl2 8 0.0074 0.8129 0.4999 1
Cl Cl3 8 0.2411 0.0316 0.5954 1
Cl Cl4 4 0.0000 0.3733 0.7500 1
] | 4.035 | 0.036 | 0.6199 | 0.042 |
MP | BaBe2Si2O7 | data_[Ba4Be8Si8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Be 1.5700 1.0500 0.5900
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.9190]
_cell_length_b [11.8505]
_cell_length_c [4.7365]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaBe2Si2O7]
_chemical_formula_sum '[Ba4 Be8 Si8 O28]'
_cell_volume [556.7601]
_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 0.1511 0.7500 0.7491 1
Be Be1 8 0.1631 0.5003 0.2929 1
Si Si2 8 0.0891 0.1216 0.7956 1
O O3 8 0.0696 0.6126 0.2848 1
O O4 8 0.1110 0.1123 0.1357 1
O O5 8 0.1893 0.0315 0.6343 1
O O6 4 0.1432 0.2500 0.6995 1
] | 5.624 | 0.0 | 0.7027 | 0.0 |
MP | KCO3 | data_[K4C4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.4937]
_cell_length_b [10.3193]
_cell_length_c [7.7770]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.3017]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KCO3]
_chemical_formula_sum '[K4 C4 O12]'
_cell_volume [323.2988]
_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 0.4279 0.6855 0.5853 1
C C1 4 0.1741 0.0485 0.2877 1
O O2 4 0.0795 0.1381 0.3671 1
O O3 4 0.1461 0.5712 0.8211 1
O O4 4 0.2902 0.0817 0.1697 1
] | 0.096 | 0.012 | 0.0624 | 0.0176 |
MP | Li2Cr2CoO6 | data_[Li4Cr4Co2O12]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.3353]
_cell_length_b [2.9152]
_cell_length_c [5.8721]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0439]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li2Cr2CoO6]
_chemical_formula_sum '[Li4 Cr4 Co2 O12]'
_cell_volume [220.4536]
_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 0.1467 0.0000 0.8024 1
Cr Cr1 4 0.1630 0.0000 0.3338 1
Co Co2 2 0.0000 0.5000 0.0000 1
O O3 4 0.0065 0.0000 0.2145 1
O O4 4 0.1475 0.5000 0.0864 1
O O5 4 0.1804 0.5000 0.5786 1
] | 0.653 | 0.044 | 0.2435 | 0.0492 |
MP | LiMnSiO4 | data_[Li4Mn4Si4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.5427]
_cell_length_b [8.1159]
_cell_length_c [6.3251]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [LiMnSiO4]
_chemical_formula_sum '[Li4 Mn4 Si4 O16]'
_cell_volume [284.5284]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.1733 0.2500 1
Mn Mn1 4 0.0000 0.5000 0.0000 1
Si Si2 4 0.0000 0.1539 0.7500 1
O O3 8 0.0000 0.2673 0.5365 1
O O4 8 0.2376 0.0276 0.7500 1
] | 0.033 | 0.05 | 0.0272 | 0.0544 |
MP | Ba(GaS2)2 | data_[Ba12Ga24S48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [12.8402]
_cell_length_b [12.8402]
_cell_length_c [12.8402]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [Ba(GaS2)2]
_chemical_formula_sum '[Ba12 Ga24 S48]'
_cell_volume [2116.9895]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.1281 0.6281 0.8719 1
Ba Ba1 4 0.0000 0.0000 0.0000 1
Ga Ga2 24 0.1267 0.1957 0.3569 1
S S3 24 0.0266 0.0768 0.2705 1
S S4 24 0.1278 0.1377 0.7933 1
] | 2.909 | 0.0 | 0.5409 | 0.0 |
MP | K4AsH5S3O16 | data_[K8As2H10S6O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
As 2.1800 1.1500 0.6600
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 [9.0319]
_cell_length_b [10.3127]
_cell_length_c [10.9411]
_cell_angle_alpha [72.5511]
_cell_angle_beta [66.7568]
_cell_angle_gamma [65.2787]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K4AsH5S3O16]
_chemical_formula_sum '[K8 As2 H10 S6 O32]'
_cell_volume [839.3928]
_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 0.2173 0.5454 0.5043 1
K K1 2 0.2323 0.0710 0.5955 1
K K2 2 0.2448 0.4277 0.8992 1
K K3 2 0.2674 0.9784 0.0108 1
As As4 2 0.4715 0.3173 0.2206 1
H H5 2 0.1902 0.9093 0.3521 1
H H6 2 0.2179 0.2745 0.3622 1
H H7 2 0.2574 0.7619 0.7547 1
H H8 2 0.3224 0.6135 0.1443 1
H H9 2 0.3284 0.2392 0.1315 1
S S10 2 0.0359 0.1960 0.2705 1
S S11 2 0.0436 0.6856 0.1854 1
S S12 2 0.4682 0.8212 0.3165 1
O O13 2 0.0136 0.6457 0.3323 1
O O14 2 0.0401 0.0441 0.2990 1
O O15 2 0.0506 0.5716 0.1267 1
O O16 2 0.0709 0.2263 0.3800 1
O O17 2 0.0725 0.1702 0.8522 1
O O18 2 0.1372 0.7022 0.7372 1
O O19 2 0.1695 0.2182 0.1387 1
O O20 2 0.2271 0.7050 0.1183 1
O O21 2 0.2765 0.8168 0.3840 1
O O22 2 0.3119 0.2974 0.3737 1
O O23 2 0.3334 0.8091 0.7624 1
O O24 2 0.4286 0.3276 0.6419 1
O O25 2 0.4434 0.2571 0.1013 1
O O26 2 0.4745 0.4859 0.1825 1
O O27 2 0.4748 0.9304 0.3728 1
O O28 2 0.5000 0.8588 0.1695 1
] | 3.937 | 0.0 | 0.6139 | 0.0 |
MP | Mn2OF3 | data_[Mn12O6F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [9.4930]
_cell_length_b [7.0692]
_cell_length_c [6.7494]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Mn2OF3]
_chemical_formula_sum '[Mn12 O6 F18]'
_cell_volume [452.9359]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.1671 0.0000 0.4921 1
Mn Mn1 4 0.3330 0.0000 0.0289 1
Mn Mn2 2 0.0000 0.0000 0.9575 1
Mn Mn3 2 0.5000 0.0000 0.4990 1
O O4 4 0.3339 0.0000 0.3248 1
O O5 2 0.0000 0.0000 0.6603 1
F F6 8 0.1676 0.2033 0.9919 1
F F7 4 0.3399 0.0000 0.7077 1
F F8 4 0.5000 0.1954 0.0167 1
F F9 2 0.0000 0.0000 0.2750 1
] | 0.044 | 0.054 | 0.0341 | 0.0577 |
MP | Na2Sb4O11 | data_[Na8Sb16O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [19.7498]
_cell_length_b [7.6450]
_cell_length_c [7.2685]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.3166]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Na2Sb4O11]
_chemical_formula_sum '[Na8 Sb16 O44]'
_cell_volume [1092.7255]
_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 0.0256 0.0163 0.7806 1
Na Na1 4 0.2358 0.5022 0.5634 1
Sb Sb2 4 0.0695 0.5010 0.5929 1
Sb Sb3 4 0.0742 0.5016 0.1137 1
Sb Sb4 4 0.1723 0.7601 0.9315 1
Sb Sb5 4 0.1725 0.2429 0.9321 1
O O6 4 0.0216 0.5013 0.8403 1
O O7 4 0.0849 0.2445 0.0616 1
O O8 4 0.0853 0.7581 0.0621 1
O O9 4 0.1180 0.4999 0.3648 1
O O10 4 0.1293 0.3061 0.6821 1
O O11 4 0.1308 0.6936 0.6806 1
O O12 4 0.1528 0.0014 0.8484 1
O O13 4 0.1657 0.5012 0.0093 1
O O14 4 0.2345 0.7949 0.1641 1
O O15 4 0.2346 0.2069 0.1641 1
O O16 2 0.0000 0.3261 0.5000 1
O O17 2 0.0000 0.6752 0.5000 1
] | 2.064 | 0.07 | 0.4621 | 0.0706 |
MP | ZrCoO3 | data_[Zr4Co4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.4141]
_cell_length_b [8.3962]
_cell_length_c [5.0337]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ZrCoO3]
_chemical_formula_sum '[Zr4 Co4 O12]'
_cell_volume [228.8238]
_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 0.0691 0.2500 0.0433 1
Co Co1 4 0.0000 0.0000 0.5000 1
O O2 8 0.1996 0.5906 0.8048 1
O O3 4 0.0858 0.7500 0.3314 1
] | 1.999 | 0.079 | 0.455 | 0.0775 |
MP | Li2CdGeS4 | data_[Li4Cd2Ge2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cd 1.6900 1.5500 1.0900
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [7.8524]
_cell_length_b [6.9057]
_cell_length_c [6.4649]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Li2CdGeS4]
_chemical_formula_sum '[Li4 Cd2 Ge2 S8]'
_cell_volume [350.5641]
_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 0.2455 0.3306 0.1242 1
Cd Cd1 2 0.0000 0.1477 0.6277 1
Ge Ge2 2 0.0000 0.8258 0.1246 1
S S3 4 0.2287 0.6668 0.2466 1
S S4 2 0.0000 0.1357 0.2268 1
S S5 2 0.0000 0.8050 0.7782 1
] | 2.213 | 0.0 | 0.4777 | 0.0 |
MP | Na6Mg2C4SO16 | data_[Na48Mg16C32S8O128]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
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 [Fd-3]
_cell_length_a [14.0567]
_cell_length_b [14.0567]
_cell_length_c [14.0567]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [203]
_chemical_formula_structural [Na6Mg2C4SO16]
_chemical_formula_sum '[Na48 Mg16 C32 S8 O128]'
_cell_volume [2777.4890]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 48 0.0000 0.0000 0.2181 1
Mg Mg1 16 0.1250 0.1250 0.6250 1
C C2 32 0.0927 0.0927 0.4073 1
S S3 8 0.0000 0.0000 0.0000 1
O O4 96 0.0218 0.1500 0.3920 1
O O5 32 0.0615 0.0615 0.0615 1
] | 4.584 | 0.0 | 0.6515 | 0.0 |
MP | CsP4N7 | data_[Cs4P16N28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
P 2.1900 1.0000 0.5500
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.0955]
_cell_length_b [12.5469]
_cell_length_c [4.7575]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsP4N7]
_chemical_formula_sum '[Cs4 P16 N28]'
_cell_volume [602.6224]
_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 0.1433 0.7500 0.2739 1
P P1 8 0.0884 0.1293 0.2842 1
P P2 8 0.1584 0.0005 0.7726 1
N N3 8 0.0588 0.5960 0.8106 1
N N4 8 0.1203 0.1062 0.6092 1
N N5 8 0.2001 0.0449 0.1088 1
N N6 4 0.1198 0.2500 0.2032 1
] | 3.584 | 0.007 | 0.5909 | 0.0115 |
MP | InBiS3 | data_[In2Bi2S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.6703]
_cell_length_b [3.9358]
_cell_length_c [9.9439]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3333]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [InBiS3]
_chemical_formula_sum '[In2 Bi2 S6]'
_cell_volume [260.9834]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 2 0.2456 0.7500 0.9971 1
Bi Bi1 2 0.3958 0.2500 0.6509 1
S S2 2 0.0821 0.2500 0.8566 1
S S3 2 0.2512 0.7500 0.4889 1
S S4 2 0.4278 0.2500 0.1491 1
] | 1.38 | 0.015 | 0.3766 | 0.021 |
MP | K7(FeTe2)4 | data_[K14Fe8Te16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Fe 1.8300 1.4000 0.8525
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P4_2/nmc]
_cell_length_a [12.2331]
_cell_length_b [12.2331]
_cell_length_c [8.6978]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [137]
_chemical_formula_structural [K7(FeTe2)4]
_chemical_formula_sum '[K14 Fe8 Te16]'
_cell_volume [1301.6050]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2418 0.2418 0.0000 1
K K1 4 0.0000 0.5000 0.0418 1
K K2 2 0.0000 0.0000 0.0000 1
Fe Fe3 8 0.0000 0.1048 0.6060 1
Te Te4 8 0.0000 0.1812 0.3252 1
Te Te5 8 0.0000 0.2729 0.7862 1
] | 0.047 | 0.005 | 0.0359 | 0.0088 |
MP | Cs2LiF3 | data_[Cs8Li4F12]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.8684]
_cell_length_b [21.7568]
_cell_length_c [6.1918]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Cs2LiF3]
_chemical_formula_sum '[Cs8 Li4 F12]'
_cell_volume [521.1263]
_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 0.2016 0.7500 1
Cs Cs1 4 0.0000 0.4158 0.7500 1
Li Li2 4 0.0000 0.0472 0.7500 1
F F3 4 0.0000 0.0000 0.0000 1
F F4 4 0.0000 0.1977 0.2500 1
F F5 4 0.0000 0.4088 0.2500 1
] | 5.71 | 0.048 | 0.7065 | 0.0526 |
MP | Ca2CeO4 | data_[Ca4Ce2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ce 1.1200 1.8500 1.0800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [5.8485]
_cell_length_b [10.0270]
_cell_length_c [3.5330]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Ca2CeO4]
_chemical_formula_sum '[Ca4 Ce2 O8]'
_cell_volume [207.1875]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0614 0.6785 0.5000 1
Ce Ce1 2 0.0000 0.0000 0.0000 1
O O2 4 0.1525 0.2017 0.0000 1
O O3 4 0.2403 0.9593 0.5000 1
] | 2.161 | 0.021 | 0.4724 | 0.0275 |
MP | Rb2PH3SeO8 | data_[Rb4P2H6Se2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [7.7450]
_cell_length_b [7.8040]
_cell_length_c [9.9789]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.7691]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Rb2PH3SeO8]
_chemical_formula_sum '[Rb4 P2 H6 Se2 O16]'
_cell_volume [470.2583]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.3774 0.4357 0.9549 1
Rb Rb1 2 0.5851 0.0653 0.3823 1
P P2 2 0.1411 0.0575 0.4181 1
H H3 2 0.0122 0.2379 0.1916 1
H H4 2 0.1148 0.2727 0.5542 1
H H5 2 0.8838 0.1493 0.7908 1
Se Se6 2 0.8470 0.4368 0.9225 1
O O7 2 0.0954 0.4685 0.5614 1
O O8 2 0.1564 0.2057 0.3192 1
O O9 2 0.1565 0.1449 0.5692 1
O O10 2 0.3207 0.0729 0.9917 1
O O11 2 0.6413 0.4239 0.3403 1
O O12 2 0.8196 0.2810 0.0260 1
O O13 2 0.8341 0.3430 0.7646 1
O O14 2 0.8977 0.0177 0.7858 1
] | 4.099 | 0.0 | 0.6238 | 0.0 |
MP | BaVPO6 | data_[Ba4V4P4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8331]
_cell_length_b [10.1427]
_cell_length_c [8.7902]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9070]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaVPO6]
_chemical_formula_sum '[Ba4 V4 P4 O24]'
_cell_volume [519.9968]
_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 0.1432 0.1903 0.5859 1
V V1 4 0.3504 0.5882 0.5843 1
P P2 4 0.3473 0.6152 0.2188 1
O O3 4 0.1020 0.6301 0.6609 1
O O4 4 0.1346 0.5846 0.1222 1
O O5 4 0.2793 0.6662 0.3818 1
O O6 4 0.3181 0.0708 0.0166 1
O O7 4 0.4849 0.0185 0.7328 1
O O8 4 0.4946 0.2230 0.3516 1
] | 2.469 | 0.0 | 0.5027 | 0.0 |
MP | CoP2H10(NO4)2 | data_[Co4P8H40N8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.4756]
_cell_length_b [10.5418]
_cell_length_c [12.7543]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.8996]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoP2H10(NO4)2]
_chemical_formula_sum '[Co4 P8 H40 N8 O32]'
_cell_volume [845.1746]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.0470 0.6987 0.6522 1
P P1 4 0.0384 0.6896 0.9175 1
P P2 4 0.2711 0.5308 0.1069 1
H H3 4 0.0437 0.5514 0.4052 1
H H4 4 0.0761 0.5330 0.2868 1
H H5 4 0.3054 0.5449 0.9296 1
H H6 4 0.3195 0.1889 0.6138 1
H H7 4 0.3455 0.1691 0.3632 1
H H8 4 0.3595 0.2232 0.9523 1
H H9 4 0.3747 0.6843 0.3706 1
H H10 4 0.3985 0.5615 0.7390 1
H H11 4 0.4430 0.0811 0.0974 1
H H12 4 0.4786 0.6595 0.6624 1
N N13 4 0.2019 0.1215 0.6090 1
N N14 4 0.2141 0.5816 0.9786 1
O O15 4 0.0278 0.6957 0.4892 1
O O16 4 0.0703 0.0130 0.8536 1
O O17 4 0.1050 0.7223 0.8145 1
O O18 4 0.1351 0.6090 0.1647 1
O O19 4 0.2951 0.2439 0.8753 1
O O20 4 0.3537 0.6086 0.6694 1
O O21 4 0.4781 0.1696 0.0868 1
O O22 4 0.4874 0.0312 0.3516 1
] | 3.406 | 0.099 | 0.5786 | 0.0922 |
MP | Ba2NdMoO6 | data_[Ba2Nd1Mo1O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Nd 1.1400 1.8500 1.2765
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.0590]
_cell_length_b [6.0941]
_cell_length_c [6.1073]
_cell_angle_alpha [119.4265]
_cell_angle_beta [119.0858]
_cell_angle_gamma [90.9362]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ba2NdMoO6]
_chemical_formula_sum '[Ba2 Nd1 Mo1 O6]'
_cell_volume [161.7109]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.2480 0.7475 0.5038 1
Nd Nd1 1 0.0000 0.0000 0.0000 1
Mo Mo2 1 0.5000 0.5000 0.0000 1
O O3 2 0.2307 0.6965 0.9994 1
O O4 2 0.2720 0.2740 0.4672 1
O O5 2 0.3059 0.2296 0.0126 1
] | 1.095 | 0.24 | 0.3316 | 0.1781 |
MP | LaAlO3 | data_[La4Al4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.4031]
_cell_length_b [7.6193]
_cell_length_c [5.4165]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [LaAlO3]
_chemical_formula_sum '[La4 Al4 O12]'
_cell_volume [222.9854]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0000 0.2500 0.0010 1
Al Al1 4 0.0000 0.0000 0.5000 1
O O2 8 0.2500 0.0206 0.2500 1
O O3 4 0.0000 0.2500 0.5401 1
] | 3.712 | 0.0 | 0.5995 | 0.0 |
MP | Tl2Pt5S6 | data_[Tl4Pt10S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Pt 2.2800 1.3500 0.8050
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0439]
_cell_length_b [7.0925]
_cell_length_c [12.5019]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.1265]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Tl2Pt5S6]
_chemical_formula_sum '[Tl4 Pt10 S12]'
_cell_volume [560.7635]
_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 0.3388 0.7126 0.9545 1
Pt Pt1 4 0.0004 0.5720 0.2329 1
Pt Pt2 4 0.4998 0.6889 0.7551 1
Pt Pt3 2 0.0000 0.0000 0.0000 1
S S4 4 0.1513 0.1586 0.8866 1
S S5 4 0.2579 0.0640 0.1931 1
S S6 4 0.2583 0.5588 0.1651 1
] | 0.972 | 0.0 | 0.3097 | 0.0 |
MP | La2Ni2O5 | data_[La8Ni8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5248]
_cell_length_b [7.8976]
_cell_length_c [10.4361]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.9833]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [La2Ni2O5]
_chemical_formula_sum '[La8 Ni8 O20]'
_cell_volume [468.1888]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0032 0.7372 0.7457 1
La La1 4 0.4947 0.2329 0.2483 1
Ni Ni2 2 0.0000 0.0000 0.0000 1
Ni Ni3 2 0.0000 0.0000 0.5000 1
Ni Ni4 2 0.5000 0.0000 0.0000 1
Ni Ni5 2 0.5000 0.0000 0.5000 1
O O6 4 0.0790 0.2318 0.0323 1
O O7 4 0.2448 0.5657 0.9937 1
O O8 4 0.2464 0.5389 0.2673 1
O O9 4 0.2655 0.5404 0.7302 1
O O10 4 0.4162 0.2324 0.9660 1
] | 2.404 | 0.202 | 0.4966 | 0.1572 |
MP | Nd4GaSbS9 | data_[Nd32Ga8Sb8S72]
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
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Aea2]
_cell_length_a [13.8561]
_cell_length_b [14.2888]
_cell_length_c [14.5081]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [41]
_chemical_formula_structural [Nd4GaSbS9]
_chemical_formula_sum '[Nd32 Ga8 Sb8 S72]'
_cell_volume [2872.4222]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 8 0.1012 0.1719 0.9944 1
Nd Nd1 8 0.1040 0.1122 0.4371 1
Nd Nd2 8 0.1797 0.1657 0.7098 1
Nd Nd3 8 0.1850 0.3911 0.4820 1
Ga Ga4 8 0.0929 0.3958 0.2209 1
Sb Sb5 8 0.1129 0.4224 0.7533 1
S S6 8 0.0033 0.1939 0.8156 1
S S7 8 0.0683 0.2523 0.5677 1
S S8 8 0.0793 0.0925 0.2398 1
S S9 8 0.1002 0.4109 0.9237 1
S S10 8 0.1899 0.3041 0.1258 1
S S11 8 0.2002 0.4870 0.3054 1
S S12 8 0.2477 0.2346 0.3762 1
S S13 8 0.2498 0.0577 0.5615 1
S S14 4 0.0000 0.0000 0.6326 1
S S15 4 0.0000 0.0000 0.9996 1
] | 2.185 | 0.0 | 0.4749 | 0.0 |
MP | PtI2 | data_[Pt4I8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pt 2.2800 1.3500 0.8050
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0602]
_cell_length_b [9.1339]
_cell_length_c [7.1040]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.5283]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PtI2]
_chemical_formula_sum '[Pt4 I8]'
_cell_volume [447.2025]
_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
[
Pt Pt0 4 0.2174 0.6312 0.4950 1
I I1 4 0.0151 0.0721 0.7744 1
I I2 4 0.4271 0.6802 0.2358 1
] | 1.233 | 0.0 | 0.3543 | 0.0 |
MP | LiCuSbO4 | data_[Li4Cu4Sb4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.8586]
_cell_length_b [6.1035]
_cell_length_c [9.1513]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [LiCuSbO4]
_chemical_formula_sum '[Li4 Cu4 Sb4 O16]'
_cell_volume [327.2331]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.2500 0.6498 1
Cu Cu1 4 0.2500 0.2500 0.2500 1
Sb Sb2 4 0.0000 0.0000 0.0000 1
O O3 8 0.0000 0.0295 0.2184 1
O O4 8 0.2295 0.2500 0.9858 1
] | 0.504 | 0.041 | 0.2061 | 0.0465 |
MP | Sc2Te3 | data_[Sc4Te6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.1008]
_cell_length_b [5.8741]
_cell_length_c [12.7202]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Sc2Te3]
_chemical_formula_sum '[Sc4 Te6]'
_cell_volume [306.4148]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 4 0.0000 0.0000 0.3351 1
Te Te1 4 0.0000 0.5000 0.3280 1
Te Te2 2 0.0000 0.5000 0.0000 1
] | 0.013 | 0.036 | 0.013 | 0.042 |
MP | H9C3SeSN2Cl | data_[H18C6Se2S2N4Cl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.6937]
_cell_length_b [8.3041]
_cell_length_c [9.2085]
_cell_angle_alpha [70.5732]
_cell_angle_beta [81.7935]
_cell_angle_gamma [77.6773]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H9C3SeSN2Cl]
_chemical_formula_sum '[H18 C6 Se2 S2 N4 Cl2]'
_cell_volume [399.9215]
_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
[
H H0 2 0.0161 0.3113 0.4337 1
H H1 2 0.1416 0.2760 0.9328 1
H H2 2 0.1580 0.5053 0.8671 1
H H3 2 0.1808 0.0923 0.5153 1
H H4 2 0.1861 0.8647 0.2605 1
H H5 2 0.1980 0.1971 0.3065 1
H H6 2 0.2859 0.8566 0.0674 1
H H7 2 0.3698 0.3532 0.9991 1
H H8 2 0.4520 0.9543 0.1625 1
C C9 2 0.1752 0.2151 0.4202 1
C C10 2 0.2599 0.3724 0.9036 1
C C11 2 0.3429 0.8541 0.1777 1
Se Se12 2 0.4474 0.3103 0.4404 1
S S13 2 0.4668 0.3498 0.7437 1
N N14 2 0.2942 0.3554 0.6234 1
N N15 2 0.3443 0.5230 0.2997 1
Cl Cl16 2 0.2796 0.8439 0.7951 1
] | 3.445 | 0.408 | 0.5814 | 0.2582 |
MP | W3(Se2S)2 | data_[W3Se4S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.2752]
_cell_length_b [3.2752]
_cell_length_c [30.2680]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [W3(Se2S)2]
_chemical_formula_sum '[W3 Se4 S2]'
_cell_volume [281.1810]
_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
[
W W0 1 0.0000 0.0000 0.1156 1
W W1 1 0.0000 0.0000 0.5783 1
W W2 1 0.3333 0.6667 0.3470 1
Se Se3 1 0.0000 0.0000 0.2908 1
Se Se4 1 0.0000 0.0000 0.4031 1
Se Se5 1 0.3333 0.6667 0.5221 1
Se Se6 1 0.3333 0.6667 0.6345 1
S S7 1 0.3333 0.6667 0.0646 1
S S8 1 0.3333 0.6667 0.1667 1
] | 0.689 | 0.013 | 0.2518 | 0.0188 |
MP | YAlO3 | data_[Y6Al6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [5.3136]
_cell_length_b [5.3136]
_cell_length_c [12.7683]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [YAlO3]
_chemical_formula_sum '[Y6 Al6 O18]'
_cell_volume [312.2054]
_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
[
Y Y0 6 0.0000 0.0000 0.2500 1
Al Al1 6 0.0000 0.0000 0.0000 1
O O2 18 0.0000 0.4253 0.7500 1
] | 4.959 | 0.046 | 0.6711 | 0.0509 |
MP | LiCr(SiO3)2 | data_[Li4Cr4Si8O24]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.7476]
_cell_length_b [8.7289]
_cell_length_c [5.3554]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.6271]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiCr(SiO3)2]
_chemical_formula_sum '[Li4 Cr4 Si8 O24]'
_cell_volume [426.4533]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.2591 0.2500 1
Cr Cr1 4 0.0000 0.0930 0.7500 1
Si Si2 8 0.2019 0.4091 0.7339 1
O O3 8 0.1160 0.0854 0.1494 1
O O4 8 0.1307 0.2407 0.6708 1
O O5 8 0.1443 0.4978 0.4445 1
] | 3.038 | 0.006 | 0.5512 | 0.0101 |
MP | CsNb(PO4)2 | data_[Cs4Nb4P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
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/c]
_cell_length_a [4.9950]
_cell_length_b [9.0487]
_cell_length_c [19.0057]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.7418]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsNb(PO4)2]
_chemical_formula_sum '[Cs4 Nb4 P8 O32]'
_cell_volume [846.6447]
_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 0.1643 0.7104 0.9394 1
Nb Nb1 4 0.3389 0.5572 0.6680 1
P P2 4 0.1271 0.6192 0.2425 1
P P3 4 0.1911 0.2154 0.3927 1
O O4 4 0.0169 0.6582 0.6039 1
O O5 4 0.0333 0.0912 0.3377 1
O O6 4 0.0705 0.0819 0.2060 1
O O7 4 0.2197 0.7217 0.7498 1
O O8 4 0.2786 0.1382 0.4620 1
O O9 4 0.3600 0.5049 0.2504 1
O O10 4 0.4083 0.0668 0.1022 1
O O11 4 0.4229 0.2270 0.8554 1
] | 3.303 | 0.015 | 0.5712 | 0.021 |
MP | LiAgF2 | data_[Li2Ag2F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ag 1.9300 1.6000 1.0867
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.2403]
_cell_length_b [3.0636]
_cell_length_c [6.0928]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1180]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiAgF2]
_chemical_formula_sum '[Li2 Ag2 F4]'
_cell_volume [97.7986]
_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 0.5000 1
Ag Ag1 2 0.0000 0.0000 0.0000 1
F F2 4 0.1717 0.0000 0.6810 1
] | 1.796 | 0.031 | 0.4317 | 0.0374 |
MP | LiVP4(H2O3)6 | data_[Li4V4P16H48O72]
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
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 [8.4452]
_cell_length_b [12.0302]
_cell_length_c [14.2459]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.9664]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiVP4(H2O3)6]
_chemical_formula_sum '[Li4 V4 P16 H48 O72]'
_cell_volume [1436.6601]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.4656 0.7500 1
V V1 4 0.0000 0.1359 0.2500 1
P P2 8 0.1025 0.0854 0.9041 1
P P3 8 0.2414 0.0396 0.5775 1
H H4 8 0.0348 0.3130 0.8796 1
H H5 8 0.0489 0.2788 0.4007 1
H H6 8 0.0771 0.3890 0.5646 1
H H7 8 0.1362 0.2456 0.1129 1
H H8 8 0.1952 0.3220 0.6783 1
H H9 8 0.2389 0.2435 0.7696 1
O O10 8 0.0295 0.2198 0.1246 1
O O11 8 0.0452 0.3742 0.6293 1
O O12 8 0.0703 0.1036 0.5617 1
O O13 8 0.1007 0.0136 0.3397 1
O O14 8 0.1387 0.3837 0.4580 1
O O15 8 0.1572 0.1964 0.8704 1
O O16 8 0.2129 0.2187 0.2819 1
O O17 8 0.2140 0.0630 0.0019 1
O O18 8 0.2279 0.4924 0.8249 1
] | 3.026 | 0.061 | 0.5503 | 0.0635 |
MP | LiMnF3 | data_[Li2Mn2F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [7.6730]
_cell_length_b [3.2581]
_cell_length_c [4.9166]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [LiMnF3]
_chemical_formula_sum '[Li2 Mn2 F6]'
_cell_volume [122.9141]
_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 0.2500 0.5000 0.9672 1
Mn Mn1 2 0.0000 0.0000 0.5000 1
F F2 4 0.0747 0.5000 0.2492 1
F F3 2 0.2500 0.0000 0.7356 1
] | 0.016 | 0.035 | 0.0153 | 0.0411 |
MP | H5CN3 | data_[H80C16N48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.5041]
_cell_length_b [9.2082]
_cell_length_c [16.8528]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H5CN3]
_chemical_formula_sum '[H80 C16 N48]'
_cell_volume [1319.6962]
_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
[
H H0 8 0.0115 0.6662 0.7664 1
H H1 8 0.0211 0.7161 0.1153 1
H H2 8 0.1017 0.0313 0.5559 1
H H3 8 0.1157 0.1958 0.1377 1
H H4 8 0.1466 0.6032 0.3597 1
H H5 8 0.1756 0.6850 0.9803 1
H H6 8 0.1903 0.5721 0.7750 1
H H7 8 0.1990 0.1418 0.9004 1
H H8 8 0.2283 0.6312 0.5598 1
H H9 8 0.2402 0.1209 0.2060 1
C C10 8 0.0259 0.0191 0.1999 1
C C11 8 0.1229 0.1930 0.4722 1
N N12 8 0.0126 0.6631 0.0621 1
N N13 8 0.0880 0.5918 0.7437 1
N N14 8 0.1186 0.5127 0.3270 1
N N15 8 0.1271 0.1350 0.1881 1
N N16 8 0.1559 0.1301 0.5448 1
N N17 8 0.2351 0.2164 0.9422 1
] | 4.428 | 0.009 | 0.6428 | 0.014 |
MP | Na5SrNbP4 | data_[Na20Sr4Nb4P16]
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
Nb 1.6000 1.4500 0.8200
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [9.3448]
_cell_length_b [16.2063]
_cell_length_c [7.3644]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0608]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Na5SrNbP4]
_chemical_formula_sum '[Na20 Sr4 Nb4 P16]'
_cell_volume [1115.3071]
_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 0.0042 0.1425 0.7841 1
Na Na1 4 0.2196 0.9311 0.7901 1
Na Na2 4 0.2820 0.4287 0.7799 1
Na Na3 4 0.2957 0.2333 0.6133 1
Na Na4 4 0.4969 0.0309 0.6133 1
Sr Sr5 4 0.2025 0.2649 0.1090 1
Nb Nb6 4 0.0023 0.3353 0.5009 1
P P7 4 0.2129 0.4035 0.3938 1
P P8 4 0.2870 0.0974 0.9011 1
P P9 4 0.4980 0.8319 0.8279 1
P P10 4 0.4988 0.3071 0.8968 1
] | 1.319 | 0.0 | 0.3676 | 0.0 |
MP | KBaNa2Ti3Fe(Si2O9)2 | data_[K1Ba1Na2Ti3Fe1Si4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
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 [P1]
_cell_length_a [5.3897]
_cell_length_b [7.1345]
_cell_length_c [10.9070]
_cell_angle_alpha [71.0076]
_cell_angle_beta [83.8381]
_cell_angle_gamma [89.9904]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KBaNa2Ti3Fe(Si2O9)2]
_chemical_formula_sum '[K1 Ba1 Na2 Ti3 Fe1 Si4 O18]'
_cell_volume [394.0140]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.2618 0.2809 0.4363 1
Ba Ba1 1 0.7403 0.7208 0.5568 1
Na Na2 1 0.4995 0.2560 0.0006 1
Na Na3 1 0.9988 0.9980 0.0014 1
Ti Ti4 1 0.2993 0.8502 0.2830 1
Ti Ti5 1 0.7016 0.1346 0.7159 1
Ti Ti6 1 0.9982 0.4965 0.0014 1
Fe Fe7 1 0.5004 0.7224 0.9996 1
Si Si8 1 0.1958 0.4195 0.7267 1
Si Si9 1 0.2095 0.8578 0.7238 1
Si Si10 1 0.7893 0.5774 0.2776 1
Si Si11 1 0.8042 0.1474 0.2751 1
O O12 1 0.0272 0.6482 0.3347 1
O O13 1 0.0373 0.0156 0.3355 1
O O14 1 0.1522 0.3532 0.8858 1
O O15 1 0.2014 0.7783 0.8829 1
O O16 1 0.2161 0.6685 0.6636 1
O O17 1 0.2743 0.4981 0.0907 1
O O18 1 0.3474 0.9046 0.1143 1
O O19 1 0.4635 0.3521 0.6735 1
O O20 1 0.4708 0.9831 0.6545 1
O O21 1 0.5319 0.6405 0.3474 1
O O22 1 0.5405 0.0198 0.3280 1
O O23 1 0.6554 0.0229 0.8843 1
O O24 1 0.7268 0.5919 0.9053 1
O O25 1 0.7842 0.3319 0.3366 1
O O26 1 0.7973 0.6569 0.1176 1
O O27 1 0.8471 0.2394 0.1151 1
O O28 1 0.9592 0.3551 0.6660 1
O O29 1 0.9685 0.9784 0.6661 1
] | 2.651 | 0.005 | 0.5192 | 0.0088 |
MP | SrC2 | data_[Sr2C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.1296]
_cell_length_b [4.1296]
_cell_length_c [6.8151]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [SrC2]
_chemical_formula_sum '[Sr2 C4]'
_cell_volume [116.2231]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.0000 0.0000 1
C C1 4 0.0000 0.0000 0.4073 1
] | 1.692 | 0.062 | 0.4189 | 0.0643 |
MP | Ba2PIO4 | data_[Ba8P4I4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
P 2.1900 1.0000 0.5500
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.5291]
_cell_length_b [9.4138]
_cell_length_c [9.0241]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.9419]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba2PIO4]
_chemical_formula_sum '[Ba8 P4 I4 O16]'
_cell_volume [750.8726]
_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 0.1596 0.6918 0.5417 1
Ba Ba1 4 0.2502 0.1703 0.4532 1
P P2 4 0.0400 0.0575 0.7391 1
I I3 4 0.4969 0.5775 0.2567 1
O O4 4 0.0695 0.5991 0.2065 1
O O5 4 0.0969 0.0833 0.9233 1
O O6 4 0.1212 0.1681 0.6695 1
O O7 4 0.1353 0.5849 0.8337 1
] | 4.378 | 0.0 | 0.64 | 0.0 |
MP | Eu2Mg3H10 | data_[Eu8Mg12H40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.3583]
_cell_length_b [5.6445]
_cell_length_c [7.3044]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.1304]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Eu2Mg3H10]
_chemical_formula_sum '[Eu8 Mg12 H40]'
_cell_volume [667.5607]
_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
[
Eu Eu0 4 0.1166 0.5000 0.7219 1
Eu Eu1 4 0.2215 0.5000 0.3163 1
Mg Mg2 4 0.0000 0.2589 0.0000 1
Mg Mg3 4 0.0756 0.0000 0.4472 1
Mg Mg4 4 0.1752 0.0000 0.0225 1
H H5 8 0.1148 0.2785 0.0287 1
H H6 8 0.1554 0.2486 0.4841 1
H H7 4 0.0000 0.2384 0.5000 1
H H8 4 0.0161 0.5000 0.1962 1
H H9 4 0.0201 0.0000 0.1770 1
H H10 4 0.1356 0.0000 0.7405 1
H H11 4 0.2404 0.0000 0.2968 1
H H12 4 0.2500 0.2500 0.0000 1
] | 0.442 | 0.02 | 0.1889 | 0.0264 |
MP | BaZn2(BO3)2 | data_[Ba4Zn8B8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zn 1.6500 1.3500 0.8800
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.9861]
_cell_length_b [9.4828]
_cell_length_c [12.2835]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [BaZn2(BO3)2]
_chemical_formula_sum '[Ba4 Zn8 B8 O24]'
_cell_volume [580.7911]
_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 0.0304 0.3986 0.2290 1
Zn Zn1 4 0.0467 0.3682 0.8952 1
Zn Zn2 4 0.0539 0.1582 0.4687 1
B B3 4 0.0346 0.3332 0.6662 1
B B4 4 0.0583 0.0900 0.9939 1
O O5 4 0.0388 0.6652 0.5938 1
O O6 4 0.0862 0.5630 0.4134 1
O O7 4 0.0943 0.9061 0.7530 1
O O8 4 0.1179 0.7507 0.9070 1
O O9 4 0.1720 0.9603 0.4874 1
O O10 4 0.1892 0.6683 0.1577 1
] | 3.229 | 0.012 | 0.5658 | 0.0176 |
MP | ZrCdH10C6O17 | data_[Zr4Cd4H40C24O68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.0415]
_cell_length_b [17.1255]
_cell_length_c [10.0889]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8266]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZrCdH10C6O17]
_chemical_formula_sum '[Zr4 Cd4 H40 C24 O68]'
_cell_volume [1502.9466]
_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 0.1922 0.5954 0.8871 1
Cd Cd1 4 0.4438 0.1183 0.0213 1
H H2 4 0.0203 0.2065 0.3068 1
H H3 4 0.0731 0.7247 0.0087 1
H H4 4 0.0788 0.1035 0.1150 1
H H5 4 0.0811 0.6023 0.3462 1
H H6 4 0.1115 0.0643 0.3243 1
H H7 4 0.1137 0.0529 0.4844 1
H H8 4 0.1501 0.2331 0.4362 1
H H9 4 0.2357 0.7482 0.4852 1
H H10 4 0.3563 0.2259 0.6234 1
H H11 4 0.4239 0.2016 0.5030 1
C C12 4 0.0934 0.0919 0.8642 1
C C13 4 0.1581 0.1118 0.7417 1
C C14 4 0.3000 0.5959 0.2014 1
C C15 4 0.3526 0.6506 0.6763 1
C C16 4 0.3858 0.5618 0.6908 1
C C17 4 0.4442 0.6228 0.1590 1
O O18 4 0.0287 0.1152 0.1890 1
O O19 4 0.0395 0.2396 0.3895 1
O O20 4 0.0506 0.5779 0.6688 1
O O21 4 0.0582 0.1038 0.6230 1
O O22 4 0.1457 0.7171 0.9485 1
O O23 4 0.1529 0.0309 0.4098 1
O O24 4 0.1810 0.0899 0.9849 1
O O25 4 0.1857 0.5759 0.1007 1
O O26 4 0.2871 0.6788 0.7626 1
O O27 4 0.2937 0.1334 0.7624 1
O O28 4 0.3000 0.5968 0.3252 1
O O29 4 0.3411 0.5292 0.7869 1
O O30 4 0.3581 0.2411 0.5302 1
O O31 4 0.3873 0.6887 0.5823 1
O O32 4 0.4255 0.6245 0.0275 1
O O33 4 0.4375 0.1428 0.2517 1
O O34 4 0.4493 0.5285 0.6105 1
] | 3.387 | 0.045 | 0.5773 | 0.0501 |
MP | LuCuPbSe3 | data_[Lu4Cu4Pb4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Cu 1.9000 1.3500 0.8200
Pb 2.3300 1.8000 1.1225
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.0371]
_cell_length_b [13.5965]
_cell_length_c [10.4486]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [LuCuPbSe3]
_chemical_formula_sum '[Lu4 Cu4 Pb4 Se12]'
_cell_volume [573.5334]
_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
[
Lu Lu0 4 0.0000 0.4986 0.0055 1
Cu Cu1 4 0.0000 0.0336 0.7550 1
Pb Pb2 4 0.0000 0.2544 0.2636 1
Se Se3 4 0.0000 0.1388 0.9460 1
Se Se4 4 0.0000 0.1394 0.5653 1
Se Se5 4 0.0000 0.4228 0.7531 1
] | 1.087 | 0.002 | 0.3303 | 0.0042 |
MP | KNb5O13 | data_[K4Nb20O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [5.7996]
_cell_length_b [10.9567]
_cell_length_c [17.0799]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [KNb5O13]
_chemical_formula_sum '[K4 Nb20 O52]'
_cell_volume [1085.3390]
_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 0.2115 0.6742 0.7500 1
Nb Nb1 8 0.1681 0.0648 0.5763 1
Nb Nb2 8 0.3400 0.1330 0.1368 1
Nb Nb3 4 0.3231 0.7500 0.0000 1
O O4 8 0.0908 0.0180 0.1353 1
O O5 8 0.1292 0.6076 0.0037 1
O O6 8 0.1318 0.2167 0.6280 1
O O7 8 0.3544 0.1234 0.0125 1
O O8 8 0.4067 0.7480 0.6099 1
O O9 8 0.4076 0.5058 0.1355 1
O O10 4 0.3670 0.1526 0.2500 1
] | 2.417 | 0.004 | 0.4978 | 0.0073 |
MP | CsAl(SiO3)2 | data_[Cs16Al16Si32O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
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 [I4_1/acd]
_cell_length_a [13.8991]
_cell_length_b [13.8991]
_cell_length_c [14.0301]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [CsAl(SiO3)2]
_chemical_formula_sum '[Cs16 Al16 Si32 O96]'
_cell_volume [2710.3945]
_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
[
Cs Cs0 16 0.1227 0.6227 0.5000 1
Al Al1 16 0.1625 0.1625 0.2500 1
Si Si2 32 0.0895 0.1214 0.4614 1
O O3 32 0.0273 0.1310 0.9801 1
O O4 32 0.1046 0.8916 0.8477 1
O O5 32 0.1454 0.2127 0.5061 1
] | 4.88 | 0.0 | 0.6671 | 0.0 |
MP | SrBr2 | data_[Sr4Br8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.5263]
_cell_length_b [4.8018]
_cell_length_c [7.9059]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SrBr2]
_chemical_formula_sum '[Sr4 Br8]'
_cell_volume [437.5625]
_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 0.1684 0.7500 0.8728 1
Br Br1 4 0.1088 0.2500 0.1243 1
Br Br2 4 0.1302 0.2500 0.6325 1
] | 4.47 | 0.001 | 0.6452 | 0.0024 |
MP | B3Pb10Br3O13 | data_[B12Pb40Br12O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
Pb 2.3300 1.8000 1.1225
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [16.9781]
_cell_length_b [9.1114]
_cell_length_c [17.1577]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.6401]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [B3Pb10Br3O13]
_chemical_formula_sum '[B12 Pb40 Br12 O52]'
_cell_volume [2412.5190]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 4 0.1969 0.0790 0.6938 1
B B1 4 0.2481 0.2481 0.9945 1
B B2 4 0.3030 0.4239 0.3128 1
Pb Pb3 4 0.0222 0.3437 0.9342 1
Pb Pb4 4 0.0902 0.7453 0.6633 1
Pb Pb5 4 0.1080 0.0426 0.5052 1
Pb Pb6 4 0.1546 0.6739 0.2909 1
Pb Pb7 4 0.2195 0.5454 0.1025 1
Pb Pb8 4 0.2825 0.9578 0.9000 1
Pb Pb9 4 0.3364 0.1927 0.1992 1
Pb Pb10 4 0.3938 0.4622 0.4976 1
Pb Pb11 4 0.4085 0.2454 0.8357 1
Pb Pb12 4 0.4733 0.1454 0.0578 1
Br Br13 4 0.1155 0.3550 0.3929 1
Br Br14 4 0.3874 0.1506 0.6103 1
Br Br15 4 0.4975 0.4510 0.2468 1
O O16 4 0.0278 0.1460 0.0320 1
O O17 4 0.0868 0.4527 0.0708 1
O O18 4 0.1478 0.1775 0.6312 1
O O19 4 0.1701 0.2725 0.9251 1
O O20 4 0.2070 0.0649 0.1714 1
O O21 4 0.2356 0.8750 0.2798 1
O O22 4 0.2604 0.3833 0.2267 1
O O23 4 0.2627 0.3130 0.0731 1
O O24 4 0.2941 0.4337 0.8384 1
O O25 4 0.3109 0.8408 0.4891 1
O O26 4 0.3549 0.3236 0.3723 1
O O27 4 0.4172 0.0366 0.9216 1
O O28 4 0.4744 0.3482 0.9686 1
] | 2.435 | 0.0 | 0.4995 | 0.0 |
MP | BeF2 | data_[Be36F72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [13.1721]
_cell_length_b [13.1721]
_cell_length_c [14.4820]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [BeF2]
_chemical_formula_sum '[Be36 F72]'
_cell_volume [2176.0686]
_cell_formula_units_Z [36]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Be Be0 36 0.0001 0.2299 0.1032 1
F F1 18 0.0000 0.2651 0.0000 1
F F2 18 0.0000 0.3529 0.5000 1
F F3 18 0.0942 0.5471 0.7940 1
F F4 18 0.1002 0.2004 0.8818 1
] | 8.184 | 0.002 | 0.7983 | 0.0042 |
MP | Li3BiS3 | data_[Li18Bi6S18]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [7.1318]
_cell_length_b [7.1318]
_cell_length_c [19.6940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Li3BiS3]
_chemical_formula_sum '[Li18 Bi6 S18]'
_cell_volume [867.4974]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 18 0.0118 0.3033 0.6197 1
Bi Bi1 6 0.0000 0.0000 0.1697 1
S S2 18 0.0094 0.3699 0.4129 1
] | 2.492 | 0.025 | 0.5048 | 0.0315 |
MP | Ba2YGaSe5 | data_[Ba4Y2Ga2Se10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
Ga 1.8100 1.3000 0.7600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.4030]
_cell_length_b [8.7867]
_cell_length_c [9.5402]
_cell_angle_alpha [103.5233]
_cell_angle_beta [103.0739]
_cell_angle_gamma [107.3985]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ba2YGaSe5]
_chemical_formula_sum '[Ba4 Y2 Ga2 Se10]'
_cell_volume [545.6459]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.3433 0.5109 0.7073 1
Ba Ba1 2 0.3665 0.0220 0.7109 1
Y Y2 2 0.0021 0.2700 0.0017 1
Ga Ga3 2 0.1943 0.1282 0.3124 1
Se Se4 2 0.0122 0.3174 0.3149 1
Se Se5 2 0.0161 0.8463 0.3125 1
Se Se6 2 0.2870 0.0912 0.0727 1
Se Se7 2 0.2946 0.5889 0.0551 1
Se Se8 2 0.4886 0.7416 0.4925 1
] | 1.662 | 0.002 | 0.4151 | 0.0042 |
MP | LiCrPO4 | data_[Li4Cr4P4O16]
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
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [6.4518]
_cell_length_b [9.4658]
_cell_length_c [5.0099]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [LiCrPO4]
_chemical_formula_sum '[Li4 Cr4 P4 O16]'
_cell_volume [305.9604]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2500 0.1721 0.5236 1
Cr Cr1 4 0.0000 0.0000 0.0059 1
P P2 4 0.2500 0.3115 0.9999 1
O O3 8 0.0503 0.3619 0.1345 1
O O4 4 0.2500 0.1412 0.0271 1
O O5 4 0.2500 0.3601 0.6995 1
] | 2.979 | 0.091 | 0.5466 | 0.0864 |
MP | ErOF | data_[Er6O6F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.7893]
_cell_length_b [3.7893]
_cell_length_c [18.9946]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [ErOF]
_chemical_formula_sum '[Er6 O6 F6]'
_cell_volume [236.1942]
_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
[
Er Er0 6 0.0000 0.0000 0.2592 1
O O1 6 0.0000 0.0000 0.3784 1
F F2 6 0.0000 0.0000 0.1297 1
] | 5.179 | 0.0 | 0.682 | 0.0 |
MP | YWN3 | data_[Y4W4N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
W 2.3600 1.3500 0.7667
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.4635]
_cell_length_b [13.2525]
_cell_length_c [6.0706]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [YWN3]
_chemical_formula_sum '[Y4 W4 N12]'
_cell_volume [278.6423]
_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 0.3147 0.2500 1
W W1 4 0.0000 0.0707 0.2500 1
N N2 8 0.0000 0.1600 0.0180 1
N N3 4 0.0000 0.4968 0.7500 1
] | 1.126 | 0.022 | 0.3369 | 0.0285 |
MP | SrSc4Si5O17 | data_[Sr2Sc8Si10O34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sc 1.3600 1.6000 0.8850
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.3328]
_cell_length_b [19.4509]
_cell_length_c [6.6328]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.5660]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [SrSc4Si5O17]
_chemical_formula_sum '[Sr2 Sc8 Si10 O34]'
_cell_volume [659.4404]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.2326 0.7500 0.7772 1
Sc Sc1 4 0.3037 0.5380 0.1120 1
Sc Sc2 4 0.3583 0.1599 0.5379 1
Si Si3 4 0.1976 0.5633 0.5905 1
Si Si4 4 0.2350 0.1330 0.0149 1
Si Si5 2 0.0620 0.7500 0.2583 1
O O6 4 0.0219 0.6835 0.0990 1
O O7 4 0.0272 0.6319 0.6020 1
O O8 4 0.0921 0.0595 0.0331 1
O O9 4 0.3734 0.5755 0.4237 1
O O10 4 0.3854 0.5353 0.8188 1
O O11 4 0.3891 0.1709 0.2339 1
O O12 4 0.4216 0.1275 0.8551 1
O O13 2 0.0000 0.0000 0.5000 1
O O14 2 0.1497 0.2500 0.6044 1
O O15 2 0.3635 0.7500 0.4083 1
] | 4.382 | 0.003 | 0.6403 | 0.0058 |
MP | Mg2BBrN2 | data_[Mg8B4Br4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.2068]
_cell_length_b [6.6900]
_cell_length_c [6.5660]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5329]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Mg2BBrN2]
_chemical_formula_sum '[Mg8 B4 Br4 N8]'
_cell_volume [381.1524]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.2414 0.1029 0.6621 1
B B1 4 0.0000 0.1153 0.2500 1
Br Br2 4 0.0000 0.3692 0.7500 1
N N3 8 0.1551 0.1138 0.3196 1
] | 3.309 | 0.03 | 0.5716 | 0.0364 |
MP | K2UH4C5(NO6)2 | data_[K8U4H16C20N8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
U 1.3800 1.7500 0.9913
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.9032]
_cell_length_b [6.8829]
_cell_length_c [24.4500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.8444]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2UH4C5(NO6)2]
_chemical_formula_sum '[K8 U4 H16 C20 N8 O48]'
_cell_volume [1490.5015]
_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 0.0113 0.6289 0.8831 1
K K1 4 0.4865 0.6664 0.9098 1
U U2 4 0.2881 0.6441 0.6401 1
H H3 4 0.1113 0.1537 0.8391 1
H H4 4 0.2199 0.1703 0.7539 1
H H5 4 0.2297 0.0854 0.8981 1
H H6 4 0.4153 0.1150 0.7542 1
C C7 4 0.0632 0.7285 0.5264 1
C C8 4 0.0912 0.6996 0.7454 1
C C9 4 0.2220 0.6762 0.5052 1
C C10 4 0.2503 0.6397 0.7725 1
C C11 4 0.3345 0.0947 0.8284 1
N N12 4 0.2158 0.1139 0.8571 1
N N13 4 0.3202 0.1232 0.7740 1
O O14 4 0.0152 0.2253 0.7261 1
O O15 4 0.0466 0.2398 0.5082 1
O O16 4 0.0673 0.7355 0.5788 1
O O17 4 0.0834 0.7169 0.6925 1
O O18 4 0.2340 0.1113 0.1349 1
O O19 4 0.2365 0.6800 0.4553 1
O O20 4 0.2720 0.6182 0.8231 1
O O21 4 0.3235 0.6384 0.5448 1
O O22 4 0.3399 0.1499 0.4823 1
O O23 4 0.3432 0.6004 0.1428 1
O O24 4 0.3476 0.6164 0.7373 1
O O25 4 0.4635 0.0432 0.8535 1
] | 0.468 | 0.22 | 0.1963 | 0.1673 |
MP | DyScO3 | data_[Dy4Sc4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Sc 1.3600 1.6000 0.8850
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.7478]
_cell_length_b [7.9882]
_cell_length_c [5.4537]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [DyScO3]
_chemical_formula_sum '[Dy4 Sc4 O12]'
_cell_volume [250.4062]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 4 0.0622 0.7500 0.9799 1
Sc Sc1 4 0.0000 0.0000 0.5000 1
O O2 8 0.1936 0.0684 0.1911 1
O O3 4 0.0574 0.2500 0.6307 1
] | 4.46 | 0.026 | 0.6446 | 0.0325 |
MP | Cd5Mo2(P2O7)4 | data_[Cd20Mo8P32O112]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.0247]
_cell_length_b [10.1436]
_cell_length_c [24.9035]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.9400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cd5Mo2(P2O7)4]
_chemical_formula_sum '[Cd20 Mo8 P32 O112]'
_cell_volume [2257.8874]
_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 8 0.1899 0.4904 0.4909 1
Cd Cd1 8 0.2334 0.3506 0.8623 1
Cd Cd2 4 0.0000 0.2020 0.7500 1
Mo Mo3 8 0.1277 0.1527 0.3830 1
P P4 8 0.0270 0.2038 0.0067 1
P P5 8 0.0562 0.1383 0.6126 1
P P6 8 0.0720 0.4530 0.1266 1
P P7 8 0.2456 0.4477 0.7306 1
O O8 8 0.0099 0.3539 0.0031 1
O O9 8 0.0332 0.2130 0.8500 1
O O10 8 0.0394 0.1445 0.9480 1
O O11 8 0.0585 0.0115 0.1252 1
O O12 8 0.0608 0.2998 0.1292 1
O O13 8 0.0760 0.4883 0.9002 1
O O14 8 0.0980 0.4919 0.6870 1
O O15 8 0.1142 0.1455 0.4721 1
O O16 8 0.1540 0.1331 0.3018 1
O O17 8 0.1734 0.1565 0.0393 1
O O18 8 0.1767 0.3614 0.7714 1
O O19 8 0.1876 0.0711 0.7431 1
O O20 8 0.2064 0.4973 0.0979 1
O O21 8 0.2100 0.1915 0.6062 1
] | 2.595 | 0.0 | 0.5142 | 0.0 |
MP | Na5CoO4 | data_[Na40Co8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.0103]
_cell_length_b [18.0131]
_cell_length_c [10.4604]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Na5CoO4]
_chemical_formula_sum '[Na40 Co8 O32]'
_cell_volume [1132.4884]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0781 0.0652 0.0616 1
Na Na1 8 0.0792 0.1407 0.8002 1
Na Na2 8 0.0851 0.5021 0.8399 1
Na Na3 8 0.0999 0.7474 0.4244 1
Na Na4 8 0.1013 0.6719 0.1743 1
Co Co5 8 0.1738 0.1227 0.5405 1
O O6 8 0.1381 0.6209 0.9569 1
O O7 8 0.1907 0.5468 0.6339 1
O O8 8 0.2355 0.7110 0.6285 1
O O9 8 0.2413 0.6247 0.3646 1
] | 1.461 | 0.0 | 0.3882 | 0.0 |
MP | Li8MnCr3O12 | data_[Li8Mn1Cr3O12]
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
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.9636]
_cell_length_b [4.9784]
_cell_length_c [8.4076]
_cell_angle_alpha [90.3220]
_cell_angle_beta [90.3105]
_cell_angle_gamma [89.9988]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li8MnCr3O12]
_chemical_formula_sum '[Li8 Mn1 Cr3 O12]'
_cell_volume [207.7510]
_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 0.0021 0.0000 0.4335 1
Li Li1 1 0.4979 0.0049 0.7695 1
Li Li2 1 0.4991 0.4983 0.9360 1
Li Li3 1 0.4994 0.0001 0.0797 1
Li Li4 1 0.5006 0.5006 0.2456 1
Li Li5 1 0.9997 0.4952 0.5793 1
Li Li6 1 0.9998 0.5019 0.2688 1
Li Li7 1 0.9999 0.0021 0.7456 1
Mn Mn8 1 0.9994 0.9992 0.0938 1
Cr Cr9 1 0.0012 0.4981 0.9162 1
Cr Cr10 1 0.5003 0.5097 0.5940 1
Cr Cr11 1 0.5055 0.0027 0.4149 1
O O12 1 0.2135 0.3272 0.0816 1
O O13 1 0.2188 0.8311 0.9333 1
O O14 1 0.2443 0.3553 0.7598 1
O O15 1 0.2517 0.8566 0.2580 1
O O16 1 0.2830 0.3293 0.4363 1
O O17 1 0.2840 0.8270 0.5792 1
O O18 1 0.7151 0.1695 0.5808 1
O O19 1 0.7209 0.6735 0.4321 1
O O20 1 0.7480 0.6340 0.7584 1
O O21 1 0.7509 0.1442 0.2563 1
O O22 1 0.7786 0.1666 0.9327 1
O O23 1 0.7864 0.6729 0.0816 1
] | 0.841 | 0.112 | 0.2844 | 0.1012 |
MP | Sr3SbN | data_[Sr3Sb1N1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sb 2.0500 1.4500 0.8300
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.2160]
_cell_length_b [5.2160]
_cell_length_c [5.2160]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Sr3SbN]
_chemical_formula_sum '[Sr3 Sb1 N1]'
_cell_volume [141.9098]
_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 3 0.0000 0.5000 0.5000 1
Sb Sb1 1 0.0000 0.0000 0.0000 1
N N2 1 0.5000 0.5000 0.5000 1
] | 0.258 | 0.0 | 0.1301 | 0.0 |
MP | Dy4CdSe7 | data_[Dy8Cd2Se14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Cd 1.6900 1.5500 1.0900
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [13.3150]
_cell_length_b [4.0005]
_cell_length_c [12.1646]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.9795]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Dy4CdSe7]
_chemical_formula_sum '[Dy8 Cd2 Se14]'
_cell_volume [625.9425]
_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
[
Dy Dy0 2 0.1933 0.5000 0.8038 1
Dy Dy1 2 0.3060 0.0000 0.1991 1
Dy Dy2 2 0.3849 0.5000 0.5714 1
Dy Dy3 2 0.5000 0.5000 0.0024 1
Cd Cd4 2 0.1160 0.0000 0.4216 1
Se Se5 2 0.0003 0.5000 0.5020 1
Se Se6 2 0.0381 0.0000 0.7853 1
Se Se7 2 0.1605 0.5000 0.0492 1
Se Se8 2 0.2415 0.5000 0.3512 1
Se Se9 2 0.2576 0.0000 0.6469 1
Se Se10 2 0.3393 0.0000 0.9488 1
Se Se11 2 0.4624 0.5000 0.2183 1
] | 0.829 | 0.048 | 0.282 | 0.0526 |
MP | Cs2MnNiF6 | data_[Cs12Mn6Ni6F36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mn 1.5500 1.4000 0.6483
Ni 1.9100 1.3500 0.7400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [6.2934]
_cell_length_b [6.2934]
_cell_length_c [30.4693]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Cs2MnNiF6]
_chemical_formula_sum '[Cs12 Mn6 Ni6 F36]'
_cell_volume [1045.1134]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 3 0.0000 0.0000 0.1316 1
Cs Cs1 3 0.0000 0.0000 0.2868 1
Cs Cs2 3 0.0000 0.0000 0.7149 1
Cs Cs3 3 0.0000 0.0000 0.8672 1
Mn Mn4 3 0.0000 0.0000 0.0019 1
Mn Mn5 3 0.0000 0.0000 0.5928 1
Ni Ni6 3 0.0000 0.0000 0.4090 1
Ni Ni7 3 0.0000 0.0000 0.4993 1
F F8 9 0.0522 0.5261 0.1218 1
F F9 9 0.1694 0.3388 0.6276 1
F F10 9 0.1712 0.3423 0.0407 1
F F11 9 0.1899 0.3799 0.2087 1
] | 3.93 | 0.0 | 0.6134 | 0.0 |
MP | Li4Ti3V2Cr3O16 | data_[Li8Ti6V4Cr6O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.2288]
_cell_length_b [5.9332]
_cell_length_c [9.5552]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8774]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Ti3V2Cr3O16]
_chemical_formula_sum '[Li8 Ti6 V4 Cr6 O32]'
_cell_volume [579.8346]
_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 0.0021 0.0000 0.5021 1
Li Li1 2 0.0039 0.0000 0.0068 1
Li Li2 2 0.1657 0.5000 0.6021 1
Li Li3 2 0.3337 0.0000 0.1087 1
Ti Ti4 4 0.4146 0.2491 0.7855 1
Ti Ti5 2 0.3268 0.5000 0.2809 1
V V6 2 0.1623 0.5000 0.0136 1
V V7 2 0.3286 0.0000 0.5069 1
Cr Cr8 4 0.0822 0.2584 0.2869 1
Cr Cr9 2 0.1706 0.0000 0.7875 1
O O10 4 0.0791 0.2472 0.8988 1
O O11 4 0.2416 0.2812 0.1598 1
O O12 4 0.2624 0.2208 0.6591 1
O O13 4 0.4157 0.2498 0.4038 1
O O14 2 0.0164 0.5000 0.1630 1
O O15 2 0.1726 0.5000 0.3965 1
O O16 2 0.1736 0.0000 0.4062 1
O O17 2 0.3379 0.5000 0.8926 1
O O18 2 0.3408 0.0000 0.8965 1
O O19 2 0.4778 0.0000 0.6596 1
O O20 2 0.4964 0.5000 0.1930 1
O O21 2 0.4987 0.5000 0.6883 1
] | 1.187 | 0.028 | 0.347 | 0.0345 |
MP | Er3Ga5O12 | data_[Er24Ga40O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.3518]
_cell_length_b [12.3518]
_cell_length_c [12.3518]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Er3Ga5O12]
_chemical_formula_sum '[Er24 Ga40 O96]'
_cell_volume [1884.4620]
_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
[
Er Er0 24 0.0000 0.2500 0.1250 1
Ga Ga1 24 0.0000 0.2500 0.3750 1
Ga Ga2 16 0.0000 0.0000 0.0000 1
O O3 96 0.0264 0.0566 0.6508 1
] | 3.538 | 0.0 | 0.5878 | 0.0 |
MP | Sm2CdS4 | data_[Sm8Cd4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Cd 1.6900 1.5500 1.0900
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [8.4129]
_cell_length_b [8.4129]
_cell_length_c [8.7693]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Sm2CdS4]
_chemical_formula_sum '[Sm8 Cd4 S16]'
_cell_volume [620.6705]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 8 0.1390 0.2500 0.1250 1
Cd Cd1 4 0.0000 0.0000 0.5000 1
S S2 16 0.0690 0.1936 0.8144 1
] | 1.994 | 0.096 | 0.4545 | 0.09 |
MP | P6N6Cl10O | data_[P24N24Cl40O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.6753]
_cell_length_b [9.5286]
_cell_length_c [21.9444]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3114]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [P6N6Cl10O]
_chemical_formula_sum '[P24 N24 Cl40 O4]'
_cell_volume [2365.5272]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.1275 0.0670 0.3187 1
P P1 4 0.1796 0.6517 0.4718 1
P P2 4 0.2370 0.6171 0.0493 1
P P3 4 0.3191 0.1322 0.2701 1
P P4 4 0.3331 0.5893 0.8521 1
P P5 4 0.3905 0.7072 0.9794 1
N N6 4 0.1430 0.7326 0.0161 1
N N7 4 0.1831 0.1507 0.2699 1
N N8 4 0.2066 0.5487 0.8625 1
N N9 4 0.3045 0.6637 0.4550 1
N N10 4 0.3538 0.5955 0.0250 1
N N11 4 0.3974 0.0208 0.3172 1
Cl Cl12 4 0.0243 0.0222 0.7290 1
Cl Cl13 4 0.0515 0.6394 0.3918 1
Cl Cl14 4 0.0708 0.2057 0.3739 1
Cl Cl15 4 0.1542 0.0679 0.5459 1
Cl Cl16 4 0.1681 0.0403 0.0092 1
Cl Cl17 4 0.2850 0.6546 0.1428 1
Cl Cl18 4 0.3253 0.7236 0.3074 1
Cl Cl19 4 0.3253 0.0896 0.1806 1
Cl Cl20 4 0.4023 0.1812 0.7852 1
Cl Cl21 4 0.4466 0.2205 0.9817 1
O O22 4 0.4195 0.6244 0.9197 1
] | 4.11 | 0.012 | 0.6244 | 0.0176 |
MP | AlSb3Pb4O13 | data_[Al3Sb9Pb12O39]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
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 [R3m]
_cell_length_a [7.5078]
_cell_length_b [7.5078]
_cell_length_c [18.0315]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [AlSb3Pb4O13]
_chemical_formula_sum '[Al3 Sb9 Pb12 O39]'
_cell_volume [880.2242]
_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
[
Al Al0 3 0.0000 0.0000 0.4992 1
Sb Sb1 9 0.0008 0.5004 0.0003 1
Pb Pb2 9 0.0059 0.5030 0.5007 1
Pb Pb3 3 0.0000 0.0000 0.9976 1
O O4 9 0.0676 0.5338 0.3582 1
O O5 9 0.0789 0.5394 0.1065 1
O O6 9 0.2021 0.4041 0.9759 1
O O7 9 0.2045 0.4089 0.2263 1
O O8 3 0.0000 0.0000 0.1248 1
] | 1.336 | 0.005 | 0.3701 | 0.0088 |
MP | LiCuPO4 | data_[Li4Cu4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [7.7484]
_cell_length_b [8.5300]
_cell_length_c [4.8850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [LiCuPO4]
_chemical_formula_sum '[Li4 Cu4 P4 O16]'
_cell_volume [322.8710]
_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 0.0124 0.3055 0.4301 1
Cu Cu1 4 0.1582 0.9540 0.4526 1
P P2 4 0.2435 0.5745 0.4850 1
O O3 4 0.0677 0.0921 0.1197 1
O O4 4 0.1386 0.5475 0.7539 1
O O5 4 0.1901 0.7145 0.3108 1
O O6 4 0.2354 0.4198 0.3172 1
] | 0.298 | 0.096 | 0.1441 | 0.09 |
MP | Cs2AgSbCl6 | data_[Cs8Ag4Sb4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ag 1.9300 1.6000 1.0867
Sb 2.0500 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.8516]
_cell_length_b [10.8516]
_cell_length_c [10.8516]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2AgSbCl6]
_chemical_formula_sum '[Cs8 Ag4 Sb4 Cl24]'
_cell_volume [1277.8550]
_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
Ag Ag1 4 0.0000 0.0000 0.5000 1
Sb Sb2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2464 1
] | 1.662 | 0.0 | 0.4151 | 0.0 |
MP | NbSeF9 | data_[Nb12Se12F108]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Se 2.5500 1.1500 1.0133
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [13.2917]
_cell_length_b [13.2917]
_cell_length_c [14.9020]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [NbSeF9]
_chemical_formula_sum '[Nb12 Se12 F108]'
_cell_volume [2279.9904]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 9 0.0790 0.7049 0.7060 1
Nb Nb1 3 0.0000 0.0000 0.3960 1
Se Se2 9 0.0347 0.2710 0.2109 1
Se Se3 3 0.0000 0.0000 0.8802 1
F F4 9 0.0116 0.1147 0.8164 1
F F5 9 0.0146 0.4036 0.6094 1
F F6 9 0.0154 0.1252 0.3126 1
F F7 9 0.0450 0.3781 0.1385 1
F F8 9 0.0590 0.5580 0.3016 1
F F9 9 0.0694 0.5766 0.7823 1
F F10 9 0.0725 0.6980 0.9656 1
F F11 9 0.0790 0.6896 0.4504 1
F F12 9 0.1276 0.1109 0.4636 1
F F13 9 0.1474 0.3698 0.2781 1
F F14 9 0.1564 0.1381 0.9672 1
F F15 9 0.1908 0.4052 0.7840 1
] | 5.049 | 0.0 | 0.6756 | 0.0 |
MP | V2OF7 | data_[V4O2F14]
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 [Cm]
_cell_length_a [8.8748]
_cell_length_b [8.0216]
_cell_length_c [6.2295]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.2394]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [V2OF7]
_chemical_formula_sum '[V4 O2 F14]'
_cell_volume [317.7218]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.4613 0.5000 0.4280 1
V V1 2 0.4778 0.0000 0.9914 1
O O2 2 0.2860 0.5000 0.0650 1
F F3 4 0.0047 0.2128 0.5344 1
F F4 4 0.0080 0.2838 0.9770 1
F F5 2 0.2281 0.0000 0.5456 1
F F6 2 0.2379 0.5000 0.4247 1
F F7 2 0.2857 0.0000 0.0133 1
] | 2.455 | 0.071 | 0.5014 | 0.0714 |
MP | W5(O2F11)2 | data_[W20O16F88]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [10.2260]
_cell_length_b [10.2260]
_cell_length_c [20.8962]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [W5(O2F11)2]
_chemical_formula_sum '[W20 O16 F88]'
_cell_volume [2185.1599]
_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
[
W W0 16 0.2058 0.2089 0.2784 1
W W1 4 0.0000 0.0000 0.0000 1
O O2 16 0.0688 0.3244 0.2524 1
F F3 16 0.0808 0.3483 0.4694 1
F F4 16 0.0966 0.1366 0.3416 1
F F5 16 0.1019 0.1545 0.5552 1
F F6 16 0.1615 0.2614 0.0867 1
F F7 16 0.1841 0.2149 0.7160 1
F F8 8 0.0000 0.0000 0.0904 1
] | 3.563 | 0.014 | 0.5895 | 0.0199 |
MP | NaCNO | data_[Na3C3N3O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.6726]
_cell_length_b [3.6726]
_cell_length_c [15.1946]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [NaCNO]
_chemical_formula_sum '[Na3 C3 N3 O3]'
_cell_volume [177.4864]
_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
[
Na Na0 3 0.0000 0.0000 0.4948 1
C C1 3 0.0000 0.0000 0.9992 1
N N2 3 0.0000 0.0000 0.0778 1
O O3 3 0.0000 0.0000 0.9182 1
] | 4.432 | 0.0 | 0.6431 | 0.0 |
MP | ReTeSeCl4 | data_[Re8Te8Se8Cl32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
Te 2.1000 1.4000 1.2933
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [11.1632]
_cell_length_b [11.1632]
_cell_length_c [13.8380]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [ReTeSeCl4]
_chemical_formula_sum '[Re8 Te8 Se8 Cl32]'
_cell_volume [1724.4538]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Re Re0 8 0.0319 0.3809 0.1772 1
Te Te1 8 0.2025 0.2125 0.1195 1
Se Se2 8 0.0465 0.3253 0.3481 1
Cl Cl3 8 0.0453 0.8270 0.1568 1
Cl Cl4 8 0.0563 0.3543 0.9988 1
Cl Cl5 8 0.1152 0.7188 0.7417 1
Cl Cl6 8 0.1181 0.1813 0.5775 1
] | 2.307 | 0.0 | 0.4872 | 0.0 |
MP | LiMn2(CO4)2 | data_[Li4Mn8C8O32]
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
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3874]
_cell_length_b [9.3028]
_cell_length_c [9.7864]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2613]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiMn2(CO4)2]
_chemical_formula_sum '[Li4 Mn8 C8 O32]'
_cell_volume [548.9666]
_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 0.2250 0.1021 0.6845 1
Mn Mn1 4 0.0923 0.6168 0.4324 1
Mn Mn2 4 0.4043 0.1231 0.0555 1
C C3 4 0.0648 0.1605 0.3638 1
C C4 4 0.4449 0.6627 0.1328 1
O O5 4 0.0211 0.2343 0.2431 1
O O6 4 0.0353 0.0298 0.3680 1
O O7 4 0.1398 0.2388 0.4867 1
O O8 4 0.1909 0.0039 0.1018 1
O O9 4 0.3369 0.0001 0.8855 1
O O10 4 0.3955 0.7497 0.5152 1
O O11 4 0.4101 0.5329 0.1182 1
O O12 4 0.4761 0.2300 0.2420 1
] | 0.475 | 0.077 | 0.1982 | 0.076 |
MP | NaBH4 | data_[Na2B2H8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P-42_1c]
_cell_length_a [4.3269]
_cell_length_b [4.3269]
_cell_length_c [5.8889]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [114]
_chemical_formula_structural [NaBH4]
_chemical_formula_sum '[Na2 B2 H8]'
_cell_volume [110.2513]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.0000 0.0000 1
B B1 2 0.0000 0.0000 0.5000 1
H H2 8 0.0386 0.7719 0.3793 1
] | 6.407 | 0.0 | 0.7357 | 0.0 |
MP | Li2AlCoO4 | data_[Li4Al2Co2O8]
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 [C2/m]
_cell_length_a [9.7664]
_cell_length_b [2.8742]
_cell_length_c [5.0147]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.6325]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li2AlCoO4]
_chemical_formula_sum '[Li4 Al2 Co2 O8]'
_cell_volume [138.7796]
_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 0.2473 0.5000 0.7499 1
Al Al1 2 0.0000 0.5000 0.0000 1
Co Co2 2 0.0000 0.0000 0.5000 1
O O3 4 0.1096 0.0000 0.8826 1
O O4 4 0.1119 0.5000 0.3608 1
] | 0.743 | 0.034 | 0.2638 | 0.0402 |
MP | Cs2AgI3 | data_[Cs8Ag4I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ag 1.9300 1.6000 1.0867
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.9717]
_cell_length_b [5.0731]
_cell_length_c [15.5724]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cs2AgI3]
_chemical_formula_sum '[Cs8 Ag4 I12]'
_cell_volume [1182.7759]
_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 0.0129 0.7500 0.1757 1
Cs Cs1 4 0.1739 0.7500 0.5181 1
Ag Ag2 4 0.2473 0.2500 0.3034 1
I I3 4 0.0637 0.2500 0.3603 1
I I4 4 0.1347 0.7500 0.9480 1
I I5 4 0.2235 0.2500 0.7114 1
] | 2.837 | 0.0 | 0.535 | 0.0 |
MP | Li3Co(BO3)2 | data_[Li6Co2B4O12]
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
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0050]
_cell_length_b [6.3162]
_cell_length_c [8.0101]
_cell_angle_alpha [74.5791]
_cell_angle_beta [89.3480]
_cell_angle_gamma [88.9444]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3Co(BO3)2]
_chemical_formula_sum '[Li6 Co2 B4 O12]'
_cell_volume [244.0564]
_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 0.1743 0.8968 0.9265 1
Li Li1 2 0.3263 0.0259 0.2586 1
Li Li2 2 0.3318 0.7403 0.6092 1
Co Co3 2 0.1538 0.5501 0.2701 1
B B4 2 0.1575 0.1701 0.5742 1
B B5 2 0.3316 0.3233 0.9096 1
O O6 2 0.1100 0.7708 0.3973 1
O O7 2 0.2016 0.1660 0.0287 1
O O8 2 0.2027 0.4879 0.7832 1
O O9 2 0.2733 0.2780 0.4135 1
O O10 2 0.2924 0.0078 0.6870 1
O O11 2 0.3865 0.6781 0.0962 1
] | 1.189 | 0.063 | 0.3473 | 0.0651 |
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