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 | Li2VPO5 | data_[Li8V4P4O20]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.1951]
_cell_length_b [7.3293]
_cell_length_c [7.8684]
_cell_angle_alpha [90.1257]
_cell_angle_beta [90.4585]
_cell_angle_gamma [116.1672]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2VPO5]
_chemical_formula_sum '[Li8 V4 P4 O20]'
_cell_volume [372.3917]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.1419 0.4073 0.5602 1
Li Li1 2 0.1793 0.6385 0.0561 1
Li Li2 2 0.2593 0.1230 0.5584 1
Li Li3 1 0.5000 0.0000 0.0000 1
Li Li4 1 0.5000 0.5000 0.5000 1
V V5 2 0.0073 0.7664 0.7573 1
V V6 2 0.4949 0.2517 0.2464 1
P P7 2 0.2451 0.2684 0.8863 1
P P8 2 0.2536 0.7681 0.3851 1
O O9 2 0.0955 0.5603 0.3073 1
O O10 2 0.1104 0.3345 0.0006 1
O O11 2 0.1138 0.0722 0.7829 1
O O12 2 0.1275 0.8370 0.5058 1
O O13 2 0.2591 0.2792 0.3565 1
O O14 2 0.2636 0.7686 0.8406 1
O O15 2 0.3427 0.4310 0.7423 1
O O16 2 0.3510 0.9235 0.2428 1
O O17 2 0.4136 0.2431 0.9914 1
O O18 2 0.4175 0.7298 0.4905 1
] | 1.496 | 0.081 | 0.3931 | 0.079 |
MP | Ge2TeN2 | data_[Ge8Te4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Te 2.1000 1.4000 1.2933
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [12.6928]
_cell_length_b [5.9025]
_cell_length_c [5.3054]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ge2TeN2]
_chemical_formula_sum '[Ge8 Te4 N8]'
_cell_volume [397.4702]
_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
[
Ge Ge0 8 0.1931 0.3506 0.3810 1
Te Te1 4 0.0000 0.2323 0.5098 1
N N2 8 0.2369 0.3860 0.7161 1
] | 0.687 | 0.154 | 0.2513 | 0.1286 |
MP | Ca5Bi6(Cl3O2)4 | data_[Ca10Bi12Cl24O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Bi 2.0200 1.6000 1.0350
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [5.5701]
_cell_length_b [11.2094]
_cell_length_c [22.1981]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ca5Bi6(Cl3O2)4]
_chemical_formula_sum '[Ca10 Bi12 Cl24 O16]'
_cell_volume [1386.0099]
_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 0.0000 0.2308 0.5000 1
Ca Ca1 4 0.0000 0.5000 0.3081 1
Ca Ca2 2 0.0000 0.0000 0.0000 1
Bi Bi3 8 0.0000 0.2559 0.1964 1
Bi Bi4 4 0.0000 0.0000 0.3020 1
Cl Cl5 8 0.0000 0.2653 0.3777 1
Cl Cl6 4 0.0000 0.0000 0.1245 1
Cl Cl7 4 0.0000 0.2386 0.0000 1
Cl Cl8 4 0.0000 0.5000 0.1313 1
Cl Cl9 2 0.0000 0.0000 0.5000 1
Cl Cl10 2 0.0000 0.5000 0.5000 1
O O11 16 0.2439 0.1277 0.7509 1
] | 3.113 | 0.0 | 0.557 | 0.0 |
MP | LiFeCl4 | data_[Li4Fe4Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1589]
_cell_length_b [6.7630]
_cell_length_c [13.2751]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.4826]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiFeCl4]
_chemical_formula_sum '[Li4 Fe4 Cl16]'
_cell_volume [641.5432]
_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 0.1572 0.5174 0.8653 1
Fe Fe1 4 0.2911 0.6754 0.1014 1
Cl Cl2 4 0.0726 0.6807 0.6900 1
Cl Cl3 4 0.1849 0.1279 0.5703 1
Cl Cl4 4 0.3029 0.6891 0.4508 1
Cl Cl5 4 0.4327 0.1798 0.3157 1
] | 1.268 | 0.0 | 0.3598 | 0.0 |
MP | Na5LiFe2P2(CO7)2 | data_[Na10Li2Fe4P4C4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [8.9874]
_cell_length_b [6.6076]
_cell_length_c [10.3856]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0632]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Na5LiFe2P2(CO7)2]
_chemical_formula_sum '[Na10 Li2 Fe4 P4 C4 O28]'
_cell_volume [616.6504]
_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 0.0825 0.2500 0.3706 1
Na Na1 2 0.0833 0.2522 0.8690 1
Na Na2 2 0.2597 0.0020 0.6253 1
Na Na3 2 0.2608 0.4987 0.1255 1
Na Na4 2 0.2611 0.0006 0.1254 1
Li Li5 2 0.2699 0.4959 0.6279 1
Fe Fe6 2 0.3547 0.7480 0.8559 1
Fe Fe7 2 0.3553 0.7493 0.3587 1
P P8 2 0.4136 0.2493 0.8984 1
P P9 2 0.4148 0.2490 0.4019 1
C C10 2 0.0565 0.7538 0.3851 1
C C11 2 0.0599 0.7493 0.8835 1
O O12 2 0.0835 0.2498 0.1088 1
O O13 2 0.0874 0.2680 0.6083 1
O O14 2 0.1204 0.7496 0.2734 1
O O15 2 0.1229 0.7491 0.7715 1
O O16 2 0.1394 0.7434 0.4891 1
O O17 2 0.1431 0.7490 0.9875 1
O O18 2 0.3179 0.0616 0.3623 1
O O19 2 0.3182 0.4361 0.8546 1
O O20 2 0.3190 0.0606 0.8575 1
O O21 2 0.3248 0.4369 0.3532 1
O O22 2 0.4281 0.2614 0.5520 1
O O23 2 0.4283 0.7362 0.6566 1
O O24 2 0.4328 0.7496 0.1644 1
O O25 2 0.4333 0.2507 0.0480 1
] | 3.832 | 0.014 | 0.6072 | 0.0199 |
MP | Sr2PbO4 | data_[Sr4Pb2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [6.2384]
_cell_length_b [10.2382]
_cell_length_c [3.5581]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Sr2PbO4]
_chemical_formula_sum '[Sr4 Pb2 O8]'
_cell_volume [227.2543]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0733 0.3187 0.5000 1
Pb Pb1 2 0.0000 0.0000 0.0000 1
O O2 4 0.1355 0.8063 0.0000 1
O O3 4 0.2255 0.0514 0.5000 1
] | 1.397 | 0.0 | 0.3791 | 0.0 |
MP | Cs3BAsP | data_[Cs12B4As4P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
B 2.0400 0.8500 0.4100
As 2.1800 1.1500 0.6600
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [10.0938]
_cell_length_b [9.9507]
_cell_length_c [10.0769]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.3175]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Cs3BAsP]
_chemical_formula_sum '[Cs12 B4 As4 P4]'
_cell_volume [949.1553]
_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 0.2055 0.0528 0.9802 1
Cs Cs1 4 0.2944 0.4473 0.0195 1
Cs Cs2 4 0.4998 0.1553 0.7497 1
B B3 4 0.4972 0.2102 0.2509 1
As As4 4 0.1199 0.2772 0.6450 1
P P5 4 0.3818 0.2002 0.3484 1
] | 1.844 | 0.002 | 0.4374 | 0.0042 |
MP | Na2PdCl4 | data_[Na8Pd4Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Pd 2.2000 1.4000 0.8462
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P4/ncc]
_cell_length_a [9.6958]
_cell_length_b [9.6958]
_cell_length_c [7.6843]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [130]
_chemical_formula_structural [Na2PdCl4]
_chemical_formula_sum '[Na8 Pd4 Cl16]'
_cell_volume [722.3961]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.1940 0.1940 0.7500 1
Pd Pd1 4 0.0000 0.5000 0.0648 1
Cl Cl2 16 0.0543 0.2651 0.0689 1
] | 1.186 | 0.0 | 0.3468 | 0.0 |
MP | Ba2Pb(SO4)3 | data_[Ba8Pb4S12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [8.8703]
_cell_length_b [5.5443]
_cell_length_c [21.6148]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2847]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Ba2Pb(SO4)3]
_chemical_formula_sum '[Ba8 Pb4 S12 O48]'
_cell_volume [1062.9919]
_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 1 0.1855 0.0000 0.7198 1
Ba Ba1 1 0.1856 0.0000 0.3858 1
Ba Ba2 1 0.3166 0.5000 0.8863 1
Ba Ba3 1 0.3180 0.5000 0.5527 1
Ba Ba4 1 0.3187 0.5000 0.2189 1
Ba Ba5 1 0.8154 0.5000 0.6140 1
Ba Ba6 1 0.8156 0.5000 0.2801 1
Ba Ba7 1 0.8168 0.5000 0.9478 1
Pb Pb8 1 0.1936 0.0000 0.0542 1
Pb Pb9 1 0.6889 0.0000 0.4447 1
Pb Pb10 1 0.6892 0.0000 0.7782 1
Pb Pb11 1 0.6946 0.0000 0.1099 1
S S12 1 0.0615 0.0000 0.2276 1
S S13 1 0.0619 0.0000 0.5624 1
S S14 1 0.0628 0.0000 0.8972 1
S S15 1 0.4356 0.5000 0.0621 1
S S16 1 0.4418 0.5000 0.3962 1
S S17 1 0.4418 0.5000 0.7296 1
S S18 1 0.5620 0.0000 0.9382 1
S S19 1 0.5638 0.0000 0.6039 1
S S20 1 0.5639 0.0000 0.2703 1
S S21 1 0.9308 0.5000 0.7714 1
S S22 1 0.9312 0.5000 0.4378 1
S S23 1 0.9357 0.5000 0.1048 1
O O24 2 0.0792 0.2187 0.6031 1
O O25 2 0.0804 0.2188 0.9377 1
O O26 2 0.0806 0.2182 0.2682 1
O O27 2 0.4198 0.2785 0.1026 1
O O28 2 0.4284 0.2798 0.4369 1
O O29 2 0.4286 0.2797 0.7703 1
O O30 2 0.5808 0.2184 0.8980 1
O O31 2 0.5823 0.2185 0.5635 1
O O32 2 0.5825 0.2187 0.2300 1
O O33 2 0.9121 0.2795 0.7310 1
O O34 2 0.9126 0.2795 0.3973 1
O O35 2 0.9193 0.2784 0.0642 1
O O36 1 0.0839 0.5000 0.7985 1
O O37 1 0.0841 0.5000 0.4650 1
O O38 1 0.0860 0.5000 0.1338 1
O O39 1 0.1833 0.0000 0.1800 1
O O40 1 0.1856 0.0000 0.5160 1
O O41 1 0.1859 0.0000 0.8503 1
O O42 1 0.3096 0.5000 0.0164 1
O O43 1 0.3131 0.5000 0.6849 1
O O44 1 0.3131 0.5000 0.3514 1
O O45 1 0.4096 0.0000 0.9659 1
O O46 1 0.4116 0.0000 0.2978 1
O O47 1 0.4117 0.0000 0.6314 1
O O48 1 0.5856 0.5000 0.0332 1
O O49 1 0.5890 0.5000 0.6986 1
O O50 1 0.5890 0.5000 0.3653 1
O O51 1 0.6843 0.0000 0.9865 1
O O52 1 0.6855 0.0000 0.3186 1
O O53 1 0.6856 0.0000 0.6521 1
O O54 1 0.8094 0.5000 0.8185 1
O O55 1 0.8096 0.5000 0.4848 1
O O56 1 0.8102 0.5000 0.1502 1
O O57 1 0.9087 0.0000 0.1999 1
O O58 1 0.9106 0.0000 0.5334 1
O O59 1 0.9112 0.0000 0.8682 1
] | 4.239 | 0.004 | 0.6321 | 0.0073 |
MP | Li6Br3N | data_[Li24Br12N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.0446]
_cell_length_b [9.0446]
_cell_length_c [9.0446]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Li6Br3N]
_chemical_formula_sum '[Li24 Br12 N4]'
_cell_volume [739.8975]
_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 24 0.0000 0.0000 0.2875 1
Br Br1 8 0.2500 0.2500 0.2500 1
Br Br2 4 0.0000 0.0000 0.0000 1
N N3 4 0.0000 0.0000 0.5000 1
] | 2.086 | 0.062 | 0.4645 | 0.0643 |
MP | Sr3InN3 | data_[Sr6In2N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
In 1.7800 1.5500 0.9400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [7.8489]
_cell_length_b [7.8489]
_cell_length_c [5.4810]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Sr3InN3]
_chemical_formula_sum '[Sr6 In2 N6]'
_cell_volume [292.4214]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 6 0.0695 0.3487 0.7500 1
In In1 2 0.3333 0.6667 0.2500 1
N N2 6 0.0769 0.3803 0.2500 1
] | 0.35 | 0.073 | 0.1612 | 0.0729 |
MP | Li3FeSi2O7 | data_[Li12Fe4Si8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.9642]
_cell_length_b [12.4881]
_cell_length_c [5.0270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Li3FeSi2O7]
_chemical_formula_sum '[Li12 Fe4 Si8 O28]'
_cell_volume [562.7495]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1620 0.5910 0.5338 1
Li Li1 4 0.0151 0.2500 0.0310 1
Fe Fe2 4 0.0000 0.0000 0.0000 1
Si Si3 8 0.1821 0.1313 0.5087 1
O O4 8 0.1006 0.0382 0.3335 1
O O5 8 0.1400 0.6287 0.9307 1
O O6 8 0.1474 0.1164 0.8262 1
O O7 4 0.1121 0.2500 0.4098 1
] | 1.679 | 0.063 | 0.4172 | 0.0651 |
MP | Mg2GeS4 | data_[Mg8Ge4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.9308]
_cell_length_b [7.5219]
_cell_length_c [6.0596]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Mg2GeS4]
_chemical_formula_sum '[Mg8 Ge4 S16]'
_cell_volume [589.3822]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.0000 0.0000 1
Mg Mg1 4 0.2306 0.2500 0.5028 1
Ge Ge2 4 0.0894 0.7500 0.5862 1
S S3 8 0.1671 0.5179 0.7512 1
S S4 4 0.0684 0.2500 0.2553 1
S S5 4 0.0930 0.7500 0.2213 1
] | 2.58 | 0.0 | 0.5128 | 0.0 |
MP | V2O5 | data_[V8O20]
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
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.0512]
_cell_length_b [4.7243]
_cell_length_c [5.3924]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.6452]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [V2O5]
_chemical_formula_sum '[V8 O20]'
_cell_volume [298.3441]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 8 0.1429 0.2403 0.7473 1
O O1 8 0.1100 0.4398 0.4824 1
O O2 8 0.2034 0.0702 0.1316 1
O O3 4 0.0000 0.1148 0.7500 1
] | 1.396 | 0.061 | 0.379 | 0.0635 |
MP | Tl2MoO4 | data_[Tl4Mo2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.4092]
_cell_length_b [6.4092]
_cell_length_c [8.3843]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Tl2MoO4]
_chemical_formula_sum '[Tl4 Mo2 O8]'
_cell_volume [298.2666]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 2 0.3333 0.6667 0.8157 1
Tl Tl1 1 0.0000 0.0000 0.0000 1
Tl Tl2 1 0.0000 0.0000 0.5000 1
Mo Mo3 2 0.3333 0.6667 0.3114 1
O O4 6 0.1808 0.3616 0.2381 1
O O5 2 0.3333 0.6667 0.5261 1
] | 3.277 | 0.009 | 0.5693 | 0.014 |
MP | MgCdTe2 | data_[Mg4Cd4Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cd 1.6900 1.5500 1.0900
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [6.5617]
_cell_length_b [6.5617]
_cell_length_c [13.1547]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [MgCdTe2]
_chemical_formula_sum '[Mg4 Cd4 Te8]'
_cell_volume [566.3904]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.0000 0.0000 1
Cd Cd1 4 0.0000 0.0000 0.5000 1
Te Te2 8 0.2432 0.7500 0.1250 1
] | 1.873 | 0.003 | 0.4408 | 0.0058 |
MP | Li2BeSiO4 | data_[Li4Be2Si2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
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 [Pc]
_cell_length_a [4.7438]
_cell_length_b [4.9809]
_cell_length_c [7.7565]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.6985]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Li2BeSiO4]
_chemical_formula_sum '[Li4 Be2 Si2 O8]'
_cell_volume [145.0122]
_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 0.2490 0.3355 0.7474 1
Li Li1 2 0.5010 0.1747 0.4995 1
Be Be2 2 0.7397 0.3199 0.2483 1
Si Si3 2 0.9883 0.1799 0.9971 1
O O4 2 0.0478 0.1383 0.4663 1
O O5 2 0.3622 0.3001 0.2169 1
O O6 2 0.6739 0.2004 0.0282 1
O O7 2 0.8632 0.3590 0.7813 1
] | 6.056 | 0.0 | 0.7214 | 0.0 |
MP | Sm2RuO5 | data_[Sm8Ru4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.5395]
_cell_length_b [3.9363]
_cell_length_c [11.5295]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sm2RuO5]
_chemical_formula_sum '[Sm8 Ru4 O20]'
_cell_volume [478.3208]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.1042 0.2500 0.7312 1
Sm Sm1 4 0.1328 0.2500 0.0649 1
Ru Ru2 4 0.1868 0.2500 0.3830 1
O O3 4 0.0101 0.7500 0.0969 1
O O4 4 0.0289 0.2500 0.3034 1
O O5 4 0.2213 0.2500 0.5463 1
O O6 4 0.2287 0.7500 0.7282 1
O O7 4 0.2372 0.7500 0.3858 1
] | 0.108 | 0.104 | 0.0683 | 0.0957 |
MP | KPb2Br5 | data_[K4Pb8Br20]
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
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.3849]
_cell_length_b [8.6340]
_cell_length_c [13.3369]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2361]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KPb2Br5]
_chemical_formula_sum '[K4 Pb8 Br20]'
_cell_volume [1080.6720]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.4903 0.5509 0.6727 1
Pb Pb1 4 0.0137 0.5090 0.3247 1
Pb Pb2 4 0.2559 0.0654 0.5041 1
Br Br3 4 0.0399 0.6621 0.8979 1
Br Br4 4 0.2195 0.0423 0.0029 1
Br Br5 4 0.2352 0.1850 0.2835 1
Br Br6 4 0.2369 0.6479 0.1883 1
Br Br7 4 0.4607 0.6792 0.9207 1
] | 3.07 | 0.0 | 0.5537 | 0.0 |
MP | KAl3Fe2Si2(HO6)2 | data_[K1Al3Fe2Si2H2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Al 1.6100 1.2500 0.6750
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.3892]
_cell_length_b [5.4093]
_cell_length_c [10.5284]
_cell_angle_alpha [79.5796]
_cell_angle_beta [85.2792]
_cell_angle_gamma [60.1152]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KAl3Fe2Si2(HO6)2]
_chemical_formula_sum '[K1 Al3 Fe2 Si2 H2 O12]'
_cell_volume [261.7103]
_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 0.9890 0.0047 0.9999 1
Al Al1 1 0.3256 0.4186 0.7691 1
Al Al2 1 0.3433 0.8265 0.4995 1
Al Al3 1 0.6577 0.5950 0.2315 1
Fe Fe4 1 0.0030 0.5000 0.4995 1
Fe Fe5 1 0.6623 0.1735 0.5008 1
Si Si6 1 0.3298 0.2484 0.2297 1
Si Si7 1 0.6526 0.7485 0.7708 1
H H8 1 0.0260 0.9079 0.3087 1
H H9 1 0.0487 0.0554 0.6899 1
O O10 1 0.0085 0.5059 0.1818 1
O O11 1 0.0259 0.8762 0.4025 1
O O12 1 0.0402 0.0971 0.5960 1
O O13 1 0.3296 0.4982 0.5969 1
O O14 1 0.3362 0.1658 0.3921 1
O O15 1 0.4119 0.9578 0.1695 1
O O16 1 0.4216 0.6444 0.8288 1
O O17 1 0.5628 0.3563 0.1846 1
O O18 1 0.5732 0.0509 0.8186 1
O O19 1 0.6330 0.8036 0.6081 1
O O20 1 0.6426 0.5676 0.4035 1
O O21 1 0.9765 0.4977 0.8181 1
] | 3.55 | 0.0 | 0.5886 | 0.0 |
MP | Rb3NaBe2F8 | data_[Rb3Na1Be2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Na 0.9300 1.8000 1.1600
Be 1.5700 1.0500 0.5900
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.8436]
_cell_length_b [5.8436]
_cell_length_c [7.5993]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Rb3NaBe2F8]
_chemical_formula_sum '[Rb3 Na1 Be2 F8]'
_cell_volume [224.7369]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.3333 0.6667 0.1809 1
Rb Rb1 1 0.0000 0.0000 0.5000 1
Na Na2 1 0.0000 0.0000 0.0000 1
Be Be3 2 0.3333 0.6667 0.7417 1
F F4 6 0.1868 0.3737 0.8174 1
F F5 2 0.3333 0.6667 0.5402 1
] | 6.618 | 0.0 | 0.744 | 0.0 |
MP | Y2Mn3(SiO4)3 | data_[Y16Mn24Si24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
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 [Ia-3d]
_cell_length_a [12.4492]
_cell_length_b [12.4492]
_cell_length_c [12.4492]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Y2Mn3(SiO4)3]
_chemical_formula_sum '[Y16 Mn24 Si24 O96]'
_cell_volume [1929.4277]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 16 0.0000 0.0000 0.0000 1
Mn Mn1 24 0.0000 0.2500 0.1250 1
Si Si2 24 0.0000 0.2500 0.3750 1
O O3 96 0.0385 0.0572 0.6657 1
] | 3.061 | 0.118 | 0.553 | 0.1053 |
MP | Ba2TmNbO6 | data_[Ba8Tm4Nb4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Tm 1.2500 1.7500 1.0950
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.4976]
_cell_length_b [8.4976]
_cell_length_c [8.4976]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2TmNbO6]
_chemical_formula_sum '[Ba8 Tm4 Nb4 O24]'
_cell_volume [613.6019]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.2500 0.2500 0.2500 1
Tm Tm1 4 0.0000 0.0000 0.5000 1
Nb Nb2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2387 1
] | 2.85 | 0.0 | 0.5361 | 0.0 |
MP | Ni2Te3O8 | data_[Ni8Te12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.5106]
_cell_length_b [5.2578]
_cell_length_c [11.5378]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.6119]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ni2Te3O8]
_chemical_formula_sum '[Ni8 Te12 O32]'
_cell_volume [750.3834]
_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
[
Ni Ni0 8 0.2365 0.1765 0.8548 1
Te Te1 8 0.1345 0.1837 0.5555 1
Te Te2 4 0.0000 0.1838 0.2500 1
O O3 8 0.0839 0.0453 0.8564 1
O O4 8 0.1126 0.1518 0.1304 1
O O5 8 0.1985 0.3472 0.6987 1
O O6 8 0.2325 0.4918 0.4734 1
] | 3.028 | 0.0 | 0.5504 | 0.0 |
MP | Fe3P3PbO13 | data_[Fe6P6Pb2O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.7065]
_cell_length_b [6.4517]
_cell_length_c [10.5678]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.6413]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Fe3P3PbO13]
_chemical_formula_sum '[Fe6 P6 Pb2 O26]'
_cell_volume [518.0058]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.1527 0.2500 0.3026 1
Fe Fe1 2 0.2880 0.7500 0.9425 1
Fe Fe2 2 0.5000 0.0000 0.5000 1
P P3 2 0.1878 0.7500 0.6169 1
P P4 2 0.2475 0.7500 0.2624 1
P P5 2 0.2830 0.2500 0.0205 1
Pb Pb6 2 0.1636 0.2500 0.7008 1
O O7 4 0.1338 0.5612 0.2881 1
O O8 4 0.2469 0.0579 0.9295 1
O O9 4 0.2900 0.5540 0.5879 1
O O10 2 0.0057 0.2500 0.4541 1
O O11 2 0.1580 0.7500 0.7599 1
O O12 2 0.1583 0.2500 0.1183 1
O O13 2 0.2956 0.7500 0.1274 1
O O14 2 0.3789 0.2500 0.4122 1
O O15 2 0.4222 0.7500 0.3647 1
O O16 2 0.4770 0.2500 0.0896 1
] | 0.559 | 0.007 | 0.2205 | 0.0115 |
MP | Na2Sn2O3 | data_[Na8Sn8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I2_13]
_cell_length_a [7.8605]
_cell_length_b [7.8605]
_cell_length_c [7.8605]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [199]
_chemical_formula_structural [Na2Sn2O3]
_chemical_formula_sum '[Na8 Sn8 O12]'
_cell_volume [485.6718]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0249 0.0249 0.0249 1
Sn Sn1 8 0.2355 0.2645 0.7355 1
O O2 12 0.0000 0.2500 0.2974 1
] | 0.426 | 0.084 | 0.1843 | 0.0813 |
MP | LiLaTi2O6 | data_[Li4La4Ti8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
La 1.1000 1.9500 1.1720
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.7800]
_cell_length_b [7.7800]
_cell_length_c [7.7800]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [LiLaTi2O6]
_chemical_formula_sum '[Li4 La4 Ti8 O24]'
_cell_volume [470.9175]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.0000 1
La La1 4 0.0000 0.0000 0.5000 1
Ti Ti2 8 0.2500 0.2500 0.2500 1
O O3 24 0.0000 0.2500 0.2500 1
] | 1.757 | 0.119 | 0.4269 | 0.106 |
MP | YMnO3 | data_[Y2Mn2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.6239]
_cell_length_b [3.6239]
_cell_length_c [11.4403]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [YMnO3]
_chemical_formula_sum '[Y2 Mn2 O6]'
_cell_volume [130.1155]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 2 0.0000 0.0000 0.0000 1
Mn Mn1 2 0.3333 0.6667 0.2500 1
O O2 4 0.3333 0.6667 0.4161 1
O O3 2 0.0000 0.0000 0.2500 1
] | 0.037 | 0.02 | 0.0298 | 0.0264 |
MP | TaGaRh2 | data_[Ta2Ga2Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Ga 1.8100 1.3000 0.7600
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.2690]
_cell_length_b [10.5729]
_cell_length_c [14.9430]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [TaGaRh2]
_chemical_formula_sum '[Ta2 Ga2 Rh4]'
_cell_volume [1464.4066]
_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
[
Ta Ta0 2 0.0000 0.5000 0.5000 1
Ga Ga1 2 0.0000 0.0000 0.0000 1
Rh Rh2 4 0.2347 0.5000 0.5000 1
] | 0.399 | 2.925 | 0.1763 | 0.7821 |
MP | B2H3 | data_[B64H96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [10.6816]
_cell_length_b [13.9155]
_cell_length_c [10.7008]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [B2H3]
_chemical_formula_sum '[B64 H96]'
_cell_volume [1590.5664]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 8 0.0935 0.6646 0.0713 1
B B1 8 0.1541 0.1225 0.1293 1
B B2 8 0.1557 0.5935 0.9469 1
B B3 8 0.1722 0.7246 0.6163 1
B B4 8 0.1805 0.2492 0.6504 1
B B5 8 0.1895 0.0681 0.9822 1
B B6 8 0.1979 0.5640 0.0976 1
B B7 8 0.2059 0.6712 0.1941 1
H H8 8 0.0173 0.1595 0.4166 1
H H9 8 0.0708 0.0853 0.1855 1
H H10 8 0.0934 0.5540 0.8705 1
H H11 8 0.0989 0.2002 0.6915 1
H H12 8 0.1137 0.6521 0.6245 1
H H13 8 0.1171 0.1479 0.0176 1
H H14 8 0.1228 0.6911 0.9579 1
H H15 8 0.1265 0.0081 0.9342 1
H H16 8 0.1660 0.0092 0.6457 1
H H17 8 0.1776 0.6576 0.3010 1
H H18 8 0.2258 0.2086 0.5461 1
H H19 8 0.2383 0.1204 0.8883 1
] | 3.106 | 0.035 | 0.5565 | 0.0411 |
MP | SiC | data_[Si19C19]
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 [P3m1]
_cell_length_a [3.0944]
_cell_length_b [3.0944]
_cell_length_c [48.0996]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [SiC]
_chemical_formula_sum '[Si19 C19]'
_cell_volume [398.8643]
_cell_formula_units_Z [19]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1 0.0000 0.0000 0.1579 1
Si Si1 1 0.0000 0.0000 0.3158 1
Si Si2 1 0.0000 0.0000 0.5263 1
Si Si3 1 0.0000 0.0000 0.6315 1
Si Si4 1 0.0000 0.0000 0.7368 1
Si Si5 1 0.0000 0.0000 0.9474 1
Si Si6 1 0.3333 0.6667 0.1052 1
Si Si7 1 0.3333 0.6667 0.2105 1
Si Si8 1 0.3333 0.6667 0.4210 1
Si Si9 1 0.3333 0.6667 0.5789 1
Si Si10 1 0.3333 0.6667 0.7894 1
Si Si11 1 0.3333 0.6667 0.8947 1
Si Si12 1 0.3333 0.6667 1.0000 1
Si Si13 1 0.6667 0.3333 0.0526 1
Si Si14 1 0.6667 0.3333 0.2631 1
Si Si15 1 0.6667 0.3333 0.3684 1
Si Si16 1 0.6667 0.3333 0.4737 1
Si Si17 1 0.6667 0.3333 0.6842 1
Si Si18 1 0.6667 0.3333 0.8421 1
C C19 1 0.0000 0.0000 0.1975 1
C C20 1 0.0000 0.0000 0.3554 1
C C21 1 0.0000 0.0000 0.5657 1
C C22 1 0.0000 0.0000 0.6710 1
C C23 1 0.0000 0.0000 0.7763 1
C C24 1 0.0000 0.0000 0.9869 1
C C25 1 0.3333 0.6667 0.0394 1
C C26 1 0.3333 0.6667 0.1447 1
C C27 1 0.3333 0.6667 0.2500 1
C C28 1 0.3333 0.6667 0.4606 1
C C29 1 0.3333 0.6667 0.6185 1
C C30 1 0.3333 0.6667 0.8289 1
C C31 1 0.3333 0.6667 0.9342 1
C C32 1 0.6667 0.3333 0.0922 1
C C33 1 0.6667 0.3333 0.3026 1
C C34 1 0.6667 0.3333 0.4078 1
C C35 1 0.6667 0.3333 0.5132 1
C C36 1 0.6667 0.3333 0.7238 1
C C37 1 0.6667 0.3333 0.8817 1
] | 1.97 | 0.0 | 0.4518 | 0.0 |
MP | Ba6Dy2Al4O15 | data_[Ba12Dy4Al8O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Dy 1.2200 1.7500 1.1310
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [14.8973]
_cell_length_b [5.9656]
_cell_length_c [10.2887]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Ba6Dy2Al4O15]
_chemical_formula_sum '[Ba12 Dy4 Al8 O30]'
_cell_volume [914.3729]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.1534 0.0000 0.6563 1
Ba Ba1 4 0.3237 0.0000 0.3392 1
Ba Ba2 2 0.0000 0.0000 0.9660 1
Ba Ba3 2 0.5000 0.0000 0.0222 1
Dy Dy4 4 0.2500 0.0000 0.0008 1
Al Al5 4 0.1126 0.0000 0.3237 1
Al Al6 4 0.3862 0.0000 0.6732 1
O O7 8 0.1717 0.2334 0.3956 1
O O8 8 0.3388 0.2461 0.6045 1
O O9 4 0.1458 0.0000 0.1583 1
O O10 4 0.3673 0.0000 0.8442 1
O O11 2 0.0000 0.0000 0.3741 1
O O12 2 0.0000 0.0000 0.7242 1
O O13 2 0.5000 0.0000 0.6244 1
] | 1.963 | 0.034 | 0.451 | 0.0402 |
MP | LiVGeO5 | data_[Li4V4Ge4O20]
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
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmme]
_cell_length_a [9.1430]
_cell_length_b [9.3280]
_cell_length_c [4.6448]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [67]
_chemical_formula_structural [LiVGeO5]
_chemical_formula_sum '[Li4 V4 Ge4 O20]'
_cell_volume [396.1373]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2500 0.2500 0.0000 1
V V1 4 0.0000 0.2500 0.6145 1
Ge Ge2 4 0.2500 0.0000 0.5000 1
O O3 16 0.1443 0.3871 0.7260 1
O O4 4 0.0000 0.2500 0.2634 1
] | 2.047 | 0.081 | 0.4603 | 0.079 |
MP | KO3 | data_[K8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [8.8346]
_cell_length_b [8.8346]
_cell_length_c [7.2332]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [KO3]
_chemical_formula_sum '[K8 O24]'
_cell_volume [564.5606]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0000 0.2500 1
K K1 4 0.0000 0.5000 0.2500 1
O O2 16 0.0663 0.2507 0.5000 1
O O3 8 0.2185 0.2815 0.5000 1
] | 0.413 | 0.084 | 0.1805 | 0.0813 |
MP | Zn3Si3(SbO6)2 | data_[Zn24Si24Sb16O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Si 1.9000 1.1000 0.5400
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.3887]
_cell_length_b [12.3887]
_cell_length_c [12.3887]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Zn3Si3(SbO6)2]
_chemical_formula_sum '[Zn24 Si24 Sb16 O96]'
_cell_volume [1901.4117]
_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
[
Zn Zn0 24 0.0000 0.2500 0.1250 1
Si Si1 24 0.0000 0.2500 0.3750 1
Sb Sb2 16 0.0000 0.0000 0.0000 1
O O3 96 0.0372 0.9398 0.8323 1
] | 1.736 | 0.312 | 0.4244 | 0.2146 |
MP | Li3MnCu3O8 | data_[Li9Mn3Cu9O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.8720]
_cell_length_b [5.8720]
_cell_length_c [14.5982]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li3MnCu3O8]
_chemical_formula_sum '[Li9 Mn3 Cu9 O24]'
_cell_volume [435.9202]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 9 0.0000 0.5000 0.5000 1
Mn Mn1 3 0.0000 0.0000 0.0000 1
Cu Cu2 9 0.0000 0.5000 0.0000 1
O O3 18 0.0188 0.5094 0.7398 1
O O4 6 0.0000 0.0000 0.2603 1
] | 0.053 | 0.079 | 0.0394 | 0.0775 |
MP | LiVCrP2(O4F)2 | data_[Li5V5Cr5P10O40F10]
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
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1633]
_cell_length_b [7.3273]
_cell_length_c [24.5504]
_cell_angle_alpha [97.1534]
_cell_angle_beta [91.3961]
_cell_angle_gamma [106.0720]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiVCrP2(O4F)2]
_chemical_formula_sum '[Li5 V5 Cr5 P10 O40 F10]'
_cell_volume [883.8806]
_cell_formula_units_Z [5]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0089 0.2673 0.9118 1
Li Li1 1 0.3897 0.1326 0.6865 1
Li Li2 1 0.5884 0.3313 0.4867 1
Li Li3 1 0.7883 0.5313 0.2867 1
Li Li4 1 0.9884 0.7306 0.0872 1
V V5 1 0.0000 0.9997 0.9997 1
V V6 1 0.2005 0.1997 0.7996 1
V V7 1 0.4006 0.4059 0.6008 1
V V8 1 0.6008 0.6061 0.4008 1
V V9 1 0.8004 0.8059 0.2009 1
Cr Cr10 1 0.1969 0.1979 0.3002 1
Cr Cr11 1 0.3950 0.3967 0.1001 1
Cr Cr12 1 0.6058 0.6038 0.8991 1
Cr Cr13 1 0.7953 0.7969 0.7001 1
Cr Cr14 1 0.9969 0.9978 0.5001 1
P P15 1 0.0164 0.3346 0.4228 1
P P16 1 0.1884 0.8671 0.3766 1
P P17 1 0.2161 0.5344 0.2228 1
P P18 1 0.3881 0.0668 0.1766 1
P P19 1 0.4162 0.7318 0.0221 1
P P20 1 0.5844 0.2685 0.9776 1
P P21 1 0.6123 0.9366 0.8238 1
P P22 1 0.7887 0.4641 0.7759 1
P P23 1 0.8163 0.1343 0.6227 1
P P24 1 0.9878 0.6668 0.5766 1
O O25 1 0.0114 0.7639 0.6358 1
O O26 1 0.0453 0.6846 0.2294 1
O O27 1 0.0839 0.3991 0.2641 1
O O28 1 0.0937 0.9420 0.1573 1
O O29 1 0.1072 0.8021 0.5358 1
O O30 1 0.1182 0.2352 0.6415 1
O O31 1 0.1594 0.5163 0.5737 1
O O32 1 0.1811 0.4426 0.1631 1
O O33 1 0.2132 0.9647 0.4358 1
O O34 1 0.2501 0.8853 0.0279 1
O O35 1 0.2826 0.1651 0.9591 1
O O36 1 0.2829 0.5998 0.0642 1
O O37 1 0.3074 0.0020 0.3357 1
O O38 1 0.3182 0.4358 0.4417 1
O O39 1 0.3595 0.7163 0.3736 1
O O40 1 0.3817 0.6325 0.9632 1
O O41 1 0.4128 0.1645 0.2357 1
O O42 1 0.4355 0.0827 0.8278 1
O O43 1 0.4938 0.7972 0.8639 1
O O44 1 0.4943 0.3411 0.7561 1
O O45 1 0.5071 0.2018 0.1356 1
O O46 1 0.5178 0.6355 0.2416 1
O O47 1 0.5594 0.9162 0.1736 1
O O48 1 0.5907 0.8468 0.7641 1
O O49 1 0.6201 0.3684 0.0366 1
O O50 1 0.6457 0.2845 0.6293 1
O O51 1 0.6837 0.9987 0.6639 1
O O52 1 0.6935 0.5421 0.5573 1
O O53 1 0.7178 0.4001 0.9357 1
O O54 1 0.7179 0.8349 0.0409 1
O O55 1 0.7497 0.1143 0.9722 1
O O56 1 0.7820 0.0429 0.5630 1
O O57 1 0.8114 0.5538 0.8358 1
O O58 1 0.8454 0.4845 0.4294 1
O O59 1 0.8841 0.1990 0.4640 1
O O60 1 0.8939 0.7424 0.3574 1
O O61 1 0.9065 0.0591 0.8439 1
O O62 1 0.9068 0.6033 0.7360 1
O O63 1 0.9652 0.3177 0.7722 1
O O64 1 0.9822 0.2431 0.3631 1
F F65 1 0.0796 0.1961 0.0635 1
F F66 1 0.1220 0.0011 0.7343 1
F F67 1 0.2806 0.3989 0.8654 1
F F68 1 0.3219 0.2035 0.5349 1
F F69 1 0.4783 0.5985 0.6644 1
F F70 1 0.5219 0.4036 0.3349 1
F F71 1 0.6798 0.7987 0.4643 1
F F72 1 0.7203 0.6035 0.1351 1
F F73 1 0.8798 0.9987 0.2643 1
F F74 1 0.9222 0.8040 0.9364 1
] | 0.856 | 0.007 | 0.2874 | 0.0115 |
MP | SnPbF4 | data_[Sn2Pb2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Pb 2.3300 1.8000 1.1225
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.3685]
_cell_length_b [4.3685]
_cell_length_c [11.0854]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [SnPbF4]
_chemical_formula_sum '[Sn2 Pb2 F8]'
_cell_volume [211.5482]
_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
[
Sn Sn0 2 0.0000 0.5000 0.1428 1
Pb Pb1 2 0.0000 0.5000 0.6189 1
F F2 4 0.0000 0.0000 0.2014 1
F F3 2 0.0000 0.0000 0.5000 1
F F4 2 0.0000 0.5000 0.3342 1
] | 3.335 | 0.032 | 0.5735 | 0.0383 |
MP | Li5Mn4(P2O7)4 | data_[Li10Mn8P16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.7839]
_cell_length_b [9.8022]
_cell_length_c [11.2713]
_cell_angle_alpha [76.6802]
_cell_angle_beta [89.7079]
_cell_angle_gamma [89.5516]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li5Mn4(P2O7)4]
_chemical_formula_sum '[Li10 Mn8 P16 O56]'
_cell_volume [1051.8425]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0413 0.3792 0.5055 1
Li Li1 1 0.0995 0.3593 0.0456 1
Li Li2 1 0.1126 0.9133 0.0231 1
Li Li3 1 0.2782 0.1157 0.5476 1
Li Li4 1 0.4106 0.4163 0.0261 1
Li Li5 1 0.4279 0.8412 0.5324 1
Li Li6 1 0.5887 0.1435 0.9572 1
Li Li7 1 0.5919 0.1641 0.4580 1
Li Li8 1 0.8957 0.0873 0.9663 1
Li Li9 1 0.9205 0.6632 0.4603 1
Mn Mn10 1 0.0705 0.1993 0.3245 1
Mn Mn11 1 0.2295 0.7320 0.8312 1
Mn Mn12 1 0.2787 0.2447 0.8279 1
Mn Mn13 1 0.4267 0.6966 0.3288 1
Mn Mn14 1 0.5755 0.2961 0.6752 1
Mn Mn15 1 0.7135 0.7609 0.1720 1
Mn Mn16 1 0.7729 0.2698 0.1656 1
Mn Mn17 1 0.9280 0.8008 0.6760 1
P P18 1 0.0445 0.4808 0.7573 1
P P19 1 0.0780 0.0638 0.7570 1
P P20 1 0.1449 0.8748 0.4315 1
P P21 1 0.2173 0.6194 0.1155 1
P P22 1 0.2946 0.1150 0.1101 1
P P23 1 0.3530 0.3769 0.4208 1
P P24 1 0.4199 0.5704 0.7520 1
P P25 1 0.4555 0.9774 0.7523 1
P P26 1 0.5482 0.0176 0.2486 1
P P27 1 0.5773 0.4274 0.2444 1
P P28 1 0.6441 0.6179 0.5784 1
P P29 1 0.7119 0.8759 0.8878 1
P P30 1 0.7830 0.3901 0.8906 1
P P31 1 0.8527 0.1210 0.5835 1
P P32 1 0.9262 0.9382 0.2400 1
P P33 1 0.9488 0.5274 0.2423 1
O O34 1 0.0368 0.6358 0.7769 1
O O35 1 0.0492 0.7840 0.5264 1
O O36 1 0.0702 0.8813 0.3014 1
O O37 1 0.0770 0.0754 0.8894 1
O O38 1 0.0775 0.4740 0.6292 1
O O39 1 0.0912 0.9136 0.7369 1
O O40 1 0.0914 0.6081 0.2092 1
O O41 1 0.1375 0.3991 0.8597 1
O O42 1 0.1595 0.0251 0.4466 1
O O43 1 0.1664 0.7261 0.9972 1
O O44 1 0.1724 0.1891 0.1552 1
O O45 1 0.1861 0.1634 0.6859 1
O O46 1 0.2105 0.3171 0.4143 1
O O47 1 0.2421 0.4767 0.0912 1
O O48 1 0.2687 0.9770 0.0805 1
O O49 1 0.2852 0.8109 0.4175 1
O O50 1 0.3158 0.6847 0.6846 1
O O51 1 0.3318 0.6818 0.1771 1
O O52 1 0.3463 0.5312 0.4277 1
O O53 1 0.3471 0.9014 0.8399 1
O O54 1 0.3710 0.2198 0.0039 1
O O55 1 0.3976 0.5772 0.8847 1
O O56 1 0.3989 0.0856 0.2261 1
O O57 1 0.4090 0.4226 0.7279 1
O O58 1 0.4289 0.3698 0.2941 1
O O59 1 0.4291 0.9871 0.6184 1
O O60 1 0.4393 0.2815 0.5206 1
O O61 1 0.4756 0.1295 0.7783 1
O O62 1 0.5423 0.8621 0.2251 1
O O63 1 0.5525 0.7042 0.4772 1
O O64 1 0.5683 0.6270 0.7058 1
O O65 1 0.5790 0.0165 0.3785 1
O O66 1 0.5862 0.4110 0.1138 1
O O67 1 0.5901 0.5742 0.2681 1
O O68 1 0.5943 0.8910 0.7838 1
O O69 1 0.6418 0.1032 0.1477 1
O O70 1 0.6522 0.4614 0.5756 1
O O71 1 0.6562 0.7759 0.0044 1
O O72 1 0.6634 0.3173 0.8403 1
O O73 1 0.6855 0.3187 0.3127 1
O O74 1 0.7065 0.1743 0.5977 1
O O75 1 0.7320 0.0213 0.9100 1
O O76 1 0.7589 0.5248 0.9256 1
O O77 1 0.7855 0.6764 0.5860 1
O O78 1 0.8189 0.8253 0.3006 1
O O79 1 0.8321 0.8145 0.8292 1
O O80 1 0.8425 0.6169 0.1588 1
O O81 1 0.8453 0.9657 0.5764 1
O O82 1 0.8474 0.2741 0.0014 1
O O83 1 0.8958 0.4082 0.7830 1
O O84 1 0.9016 0.0847 0.2651 1
O O85 1 0.9285 0.1237 0.7097 1
O O86 1 0.9350 0.5135 0.3776 1
O O87 1 0.9351 0.2124 0.4816 1
O O88 1 0.9376 0.9366 0.1062 1
O O89 1 0.9573 0.3831 0.2034 1
] | 0.25 | 0.047 | 0.1272 | 0.0518 |
MP | NaH6C2S2N3O2 | data_[Na8H48C16S16N24O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.9798]
_cell_length_b [20.1208]
_cell_length_c [8.7378]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4702]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaH6C2S2N3O2]
_chemical_formula_sum '[Na8 H48 C16 S16 N24 O16]'
_cell_volume [1578.2274]
_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 4 0.0183 0.5065 0.2923 1
Na Na1 4 0.2837 0.0026 0.5269 1
H H2 4 0.0791 0.1094 0.9618 1
H H3 4 0.0941 0.6070 0.5387 1
H H4 4 0.2019 0.1467 0.3032 1
H H5 4 0.2308 0.2305 0.2526 1
H H6 4 0.2544 0.7150 0.1865 1
H H7 4 0.2614 0.6342 0.2563 1
H H8 4 0.2696 0.5492 0.7192 1
H H9 4 0.3039 0.0464 0.8225 1
H H10 4 0.3113 0.0281 0.2078 1
H H11 4 0.3538 0.5272 0.3758 1
H H12 4 0.4843 0.6071 0.9068 1
H H13 4 0.4940 0.6050 0.0846 1
C C14 4 0.0916 0.1410 0.6094 1
C C15 4 0.1145 0.6487 0.0774 1
C C16 4 0.3675 0.1616 0.1520 1
C C17 4 0.4251 0.6481 0.5206 1
S S18 4 0.0252 0.7062 0.9580 1
S S19 4 0.2277 0.1552 0.7470 1
S S20 4 0.2882 0.6583 0.6522 1
S S21 4 0.4673 0.2166 0.0394 1
N N22 4 0.0583 0.5880 0.0659 1
N N23 4 0.0591 0.0839 0.5406 1
N N24 4 0.2338 0.6655 0.1686 1
N N25 4 0.2499 0.1807 0.2344 1
N N26 4 0.4168 0.0996 0.1446 1
N N27 4 0.4656 0.5924 0.4531 1
O O28 4 0.0041 0.5815 0.5049 1
O O29 4 0.2428 0.5044 0.7572 1
O O30 4 0.2863 0.5013 0.3042 1
O O31 4 0.4936 0.5766 0.9940 1
] | 3.048 | 0.121 | 0.552 | 0.1073 |
MP | Sr10Ga6O19 | data_[Sr80Ga48O152]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [35.2822]
_cell_length_b [8.0634]
_cell_length_c [16.1364]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.1592]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sr10Ga6O19]
_chemical_formula_sum '[Sr80 Ga48 O152]'
_cell_volume [4470.1643]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.0050 0.2420 0.0306 1
Sr Sr1 8 0.0648 0.4505 0.6678 1
Sr Sr2 8 0.1198 0.2986 0.0758 1
Sr Sr3 8 0.1260 0.2502 0.3217 1
Sr Sr4 8 0.1265 0.2513 0.8325 1
Sr Sr5 8 0.1283 0.2402 0.5587 1
Sr Sr6 8 0.1871 0.0200 0.9780 1
Sr Sr7 8 0.2458 0.2516 0.3791 1
Sr Sr8 8 0.2486 0.2244 0.8471 1
Sr Sr9 4 0.0000 0.1447 0.7500 1
Sr Sr10 4 0.0000 0.2920 0.2500 1
Ga Ga11 8 0.0572 0.4686 0.9107 1
Ga Ga12 8 0.0626 0.0118 0.9313 1
Ga Ga13 8 0.0733 0.0081 0.1522 1
Ga Ga14 8 0.1796 0.0258 0.2134 1
Ga Ga15 8 0.1858 0.4955 0.2346 1
Ga Ga16 8 0.1942 0.4938 0.9654 1
O O17 8 0.0033 0.4962 0.3744 1
O O18 8 0.0206 0.0758 0.3548 1
O O19 8 0.0493 0.0462 0.5373 1
O O20 8 0.0620 0.2422 0.9433 1
O O21 8 0.0641 0.2326 0.1685 1
O O22 8 0.0664 0.1624 0.7219 1
O O23 8 0.0747 0.4367 0.5179 1
O O24 8 0.0830 0.4877 0.3268 1
O O25 8 0.1135 0.0419 0.4240 1
O O26 8 0.1272 0.0127 0.1507 1
O O27 8 0.1366 0.4498 0.6778 1
O O28 8 0.1666 0.3115 0.9935 1
O O29 8 0.1754 0.2905 0.4633 1
O O30 8 0.1839 0.0609 0.8203 1
O O31 8 0.1870 0.2583 0.2345 1
O O32 8 0.1903 0.4437 0.8485 1
O O33 8 0.2042 0.0439 0.6311 1
O O34 8 0.2299 0.4388 0.7073 1
O O35 8 0.2466 0.4993 0.5196 1
] | 3.223 | 0.013 | 0.5653 | 0.0188 |
MP | ScPaO4 | data_[Sc4Pa4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Pa 1.5000 1.8000 1.0400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [5.2435]
_cell_length_b [5.2435]
_cell_length_c [10.5601]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [ScPaO4]
_chemical_formula_sum '[Sc4 Pa4 O16]'
_cell_volume [290.3420]
_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
[
Sc Sc0 4 0.0000 0.0000 0.0000 1
Pa Pa1 4 0.0000 0.0000 0.5000 1
O O2 16 0.2482 0.2500 0.1250 1
] | 2.633 | 0.0 | 0.5176 | 0.0 |
MP | RhCl3 | data_[Rh4Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rh 2.2800 1.3500 0.7450
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.0930]
_cell_length_b [10.5486]
_cell_length_c [6.5209]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1375]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [RhCl3]
_chemical_formula_sum '[Rh4 Cl12]'
_cell_volume [398.2894]
_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
[
Rh Rh0 4 0.0000 0.1667 0.0000 1
Cl Cl1 8 0.2475 0.3231 0.2119 1
Cl Cl2 4 0.2168 0.0000 0.2123 1
] | 1.521 | 0.0 | 0.3965 | 0.0 |
MP | Na3YC2(O3F)2 | data_[Na12Y4C8O24F8]
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
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1327]
_cell_length_b [15.0643]
_cell_length_c [7.9217]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.6474]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na3YC2(O3F)2]
_chemical_formula_sum '[Na12 Y4 C8 O24 F8]'
_cell_volume [716.7071]
_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 0.2556 0.0069 0.2434 1
Na Na1 4 0.3753 0.6874 0.1269 1
Na Na2 2 0.0000 0.0000 0.5000 1
Na Na3 2 0.5000 0.0000 0.0000 1
Y Y4 4 0.1234 0.2135 0.8708 1
C C5 4 0.1117 0.6363 0.3682 1
C C6 4 0.3565 0.1322 0.6079 1
O O7 4 0.0637 0.7001 0.4540 1
O O8 4 0.1169 0.6613 0.2131 1
O O9 4 0.1422 0.5562 0.4270 1
O O10 4 0.3184 0.1939 0.7034 1
O O11 4 0.3637 0.1595 0.4552 1
O O12 4 0.3771 0.0499 0.6552 1
F F13 4 0.1072 0.6112 0.8341 1
F F14 4 0.3620 0.1180 0.0862 1
] | 4.894 | 0.001 | 0.6678 | 0.0024 |
MP | CuHCO4 | data_[Cu6H6C6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [10.7512]
_cell_length_b [10.7512]
_cell_length_c [6.0890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [CuHCO4]
_chemical_formula_sum '[Cu6 H6 C6 O24]'
_cell_volume [609.5252]
_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
[
Cu Cu0 6 0.0000 0.5000 0.0000 1
H H1 6 0.1870 0.5936 0.7500 1
C C2 6 0.1925 0.7510 0.2500 1
O O3 12 0.1470 0.6877 0.0592 1
O O4 6 0.1014 0.4977 0.7500 1
O O5 6 0.1190 0.4086 0.2500 1
] | 0.341 | 0.045 | 0.1583 | 0.0501 |
MP | CsSn | data_[Cs32Sn32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P-43n]
_cell_length_a [14.7920]
_cell_length_b [14.7920]
_cell_length_c [14.7920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [218]
_chemical_formula_structural [CsSn]
_chemical_formula_sum '[Cs32 Sn32]'
_cell_volume [3236.5287]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 24 0.0661 0.1411 0.3366 1
Cs Cs1 8 0.1667 0.1667 0.8333 1
Sn Sn2 24 0.0666 0.4229 0.3202 1
Sn Sn3 8 0.0714 0.0714 0.0714 1
] | 1.266 | 0.0 | 0.3595 | 0.0 |
MP | Cs4Au6S5 | data_[Cs4Au6S5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Au 2.5400 1.3500 1.0700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P31m]
_cell_length_a [10.6358]
_cell_length_b [10.6358]
_cell_length_c [5.5472]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [Cs4Au6S5]
_chemical_formula_sum '[Cs4 Au6 S5]'
_cell_volume [543.4304]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 3 0.0000 0.5913 0.4520 1
Cs Cs1 1 0.0000 0.0000 0.1373 1
Au Au2 6 0.1694 0.4555 0.9231 1
S S3 3 0.0000 0.2513 0.7133 1
S S4 2 0.3333 0.6667 0.1301 1
] | 2.409 | 0.0 | 0.497 | 0.0 |
MP | Gd3SbO7 | data_[Gd6Sb2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.5130]
_cell_length_b [6.5523]
_cell_length_c [7.6652]
_cell_angle_alpha [73.1535]
_cell_angle_beta [89.8468]
_cell_angle_gamma [82.0104]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Gd3SbO7]
_chemical_formula_sum '[Gd6 Sb2 O14]'
_cell_volume [309.7894]
_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
[
Gd Gd0 2 0.2604 0.4765 0.3841 1
Gd Gd1 2 0.2630 0.4665 0.8821 1
Gd Gd2 2 0.4604 0.9959 0.2517 1
Sb Sb3 1 0.0000 0.0000 0.0000 1
Sb Sb4 1 0.0000 0.0000 0.5000 1
O O5 2 0.0692 0.6714 0.6113 1
O O6 2 0.0760 0.6815 0.0446 1
O O7 2 0.0964 0.9317 0.2675 1
O O8 2 0.2877 0.0608 0.5160 1
O O9 2 0.2887 0.0673 0.9537 1
O O10 2 0.4398 0.3550 0.1658 1
O O11 2 0.4515 0.3622 0.6553 1
] | 2.617 | 0.007 | 0.5161 | 0.0115 |
MP | Ca(AlH4)2 | data_[Ca2Al4H16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.2200]
_cell_length_b [11.8341]
_cell_length_c [4.3715]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.7715]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca(AlH4)2]
_chemical_formula_sum '[Ca2 Al4 H16]'
_cell_volume [217.8425]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.0000 0.0000 1
Al Al1 4 0.3210 0.6846 0.1252 1
H H2 4 0.0518 0.5929 0.9709 1
H H3 4 0.0915 0.6986 0.4500 1
H H4 4 0.4588 0.2050 0.6887 1
H H5 4 0.4808 0.0791 0.1808 1
] | 3.293 | 0.031 | 0.5705 | 0.0374 |
MP | SrLi2Si | data_[Sr2Li4Si2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Li 0.9800 1.4500 0.9000
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [12.2110]
_cell_length_b [12.6739]
_cell_length_c [17.7377]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [SrLi2Si]
_chemical_formula_sum '[Sr2 Li4 Si2]'
_cell_volume [2745.1012]
_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 0.5000 0.5000 1
Li Li1 4 0.2005 0.0000 0.0000 1
Si Si2 2 0.0000 0.0000 0.0000 1
] | 0.193 | 1.654 | 0.1054 | 0.5972 |
MP | Gd3CI3 | data_[Gd6C2I6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.7836]
_cell_length_b [3.9516]
_cell_length_c [11.8935]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.2147]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Gd3CI3]
_chemical_formula_sum '[Gd6 C2 I6]'
_cell_volume [412.5047]
_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
[
Gd Gd0 2 0.0820 0.2500 0.4001 1
Gd Gd1 2 0.1149 0.2500 0.8196 1
Gd Gd2 2 0.2971 0.7500 0.6167 1
C C3 2 0.1202 0.2500 0.6166 1
I I4 2 0.1456 0.2500 0.1235 1
I I5 2 0.3806 0.7500 0.8757 1
I I6 2 0.3831 0.7500 0.3645 1
] | 0.061 | 0.0 | 0.044 | 0.0 |
MP | KNiAu3(CN)6 | data_[K1Ni1Au3C6N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ni 1.9100 1.3500 0.7400
Au 2.5400 1.3500 1.0700
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P312]
_cell_length_a [7.0074]
_cell_length_b [7.0074]
_cell_length_c [7.5943]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [149]
_chemical_formula_structural [KNiAu3(CN)6]
_chemical_formula_sum '[K1 Ni1 Au3 C6 N6]'
_cell_volume [322.9449]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.0000 0.0000 0.5000 1
Ni Ni1 1 0.3333 0.6667 0.5000 1
Au Au2 3 0.3442 0.1721 0.0000 1
C C3 6 0.3404 0.0063 0.7854 1
N N4 6 0.0978 0.4316 0.6623 1
] | 1.345 | 0.227 | 0.3715 | 0.1711 |
MP | AlP(H2O3)2 | data_[Al8P8H32O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.6183]
_cell_length_b [9.6844]
_cell_length_c [9.9701]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [AlP(H2O3)2]
_chemical_formula_sum '[Al8 P8 H32 O48]'
_cell_volume [832.1340]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 8 0.1546 0.1701 0.1341 1
P P1 8 0.0294 0.6457 0.6476 1
H H2 8 0.1415 0.5729 0.9716 1
H H3 8 0.1566 0.5863 0.3212 1
H H4 8 0.1975 0.1805 0.3787 1
H H5 8 0.2085 0.0462 0.5712 1
O O6 8 0.0135 0.2084 0.7155 1
O O7 8 0.0161 0.0141 0.1482 1
O O8 8 0.0831 0.2074 0.9592 1
O O9 8 0.1777 0.5544 0.0626 1
O O10 8 0.2009 0.6810 0.6120 1
O O11 8 0.2332 0.1158 0.3068 1
] | 5.597 | 0.027 | 0.7015 | 0.0335 |
MP | ZrIn2O5 | data_[Zr4In8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.5027]
_cell_length_b [3.7062]
_cell_length_c [15.6209]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ZrIn2O5]
_chemical_formula_sum '[Zr4 In8 O20]'
_cell_volume [434.3673]
_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 0.1115 0.2500 0.4206 1
In In1 4 0.0949 0.2500 0.0857 1
In In2 4 0.1789 0.2500 0.7389 1
O O3 4 0.0567 0.7500 0.1762 1
O O4 4 0.0671 0.7500 0.4578 1
O O5 4 0.1407 0.7500 0.6480 1
O O6 4 0.1435 0.7500 0.9974 1
O O7 4 0.2487 0.2500 0.3111 1
] | 1.522 | 0.119 | 0.3967 | 0.106 |
MP | Rb2ZnF4 | data_[Rb4Zn2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Zn 1.6500 1.3500 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.2212]
_cell_length_b [4.2212]
_cell_length_c [13.8513]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Rb2ZnF4]
_chemical_formula_sum '[Rb4 Zn2 F8]'
_cell_volume [246.8075]
_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 4 0.0000 0.0000 0.3548 1
Zn Zn1 2 0.0000 0.0000 0.0000 1
F F2 4 0.0000 0.0000 0.1472 1
F F3 4 0.0000 0.5000 0.0000 1
] | 4.387 | 0.0 | 0.6405 | 0.0 |
MP | BiSeCl | data_[Bi4Se4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.3355]
_cell_length_b [4.1916]
_cell_length_c [9.3617]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BiSeCl]
_chemical_formula_sum '[Bi4 Se4 Cl4]'
_cell_volume [366.3261]
_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
[
Bi Bi0 4 0.1709 0.2500 0.0791 1
Se Se1 4 0.0192 0.2500 0.8270 1
Cl Cl2 4 0.1704 0.2500 0.4315 1
] | 1.84 | 0.0 | 0.4369 | 0.0 |
MP | TaCu3Se4 | data_[Ta1Cu3Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-43m]
_cell_length_a [5.7121]
_cell_length_b [5.7121]
_cell_length_c [5.7121]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [215]
_chemical_formula_structural [TaCu3Se4]
_chemical_formula_sum '[Ta1 Cu3 Se4]'
_cell_volume [186.3758]
_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
[
Ta Ta0 1 0.0000 0.0000 0.0000 1
Cu Cu1 3 0.0000 0.0000 0.5000 1
Se Se2 4 0.2490 0.2490 0.2490 1
] | 1.598 | 0.0 | 0.4068 | 0.0 |
MP | Cs2GeSe4 | data_[Cs8Ge4Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ge 2.0100 1.2500 0.7700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.6315]
_cell_length_b [7.8414]
_cell_length_c [10.3864]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.6002]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs2GeSe4]
_chemical_formula_sum '[Cs8 Ge4 Se16]'
_cell_volume [1084.3184]
_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 0.0918 0.5000 0.8581 1
Cs Cs1 4 0.1588 0.0000 0.2849 1
Ge Ge2 4 0.1573 0.0000 0.7019 1
Se Se3 8 0.0858 0.2464 0.5339 1
Se Se4 4 0.1256 0.0000 0.8957 1
Se Se5 4 0.1848 0.5000 0.2697 1
] | 1.682 | 0.0 | 0.4176 | 0.0 |
MP | Na20Zn7Sn12 | data_[Na80Zn28Sn48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.4410]
_cell_length_b [9.3756]
_cell_length_c [28.0839]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.8268]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na20Zn7Sn12]
_chemical_formula_sum '[Na80 Zn28 Sn48]'
_cell_volume [4220.9392]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0141 0.2837 0.1867 1
Na Na1 8 0.0241 0.1167 0.0611 1
Na Na2 8 0.0655 0.2317 0.9389 1
Na Na3 8 0.0915 0.4053 0.4998 1
Na Na4 8 0.1529 0.2164 0.6060 1
Na Na5 8 0.1565 0.0983 0.3945 1
Na Na6 8 0.1566 0.4745 0.3939 1
Na Na7 8 0.2042 0.0974 0.1885 1
Na Na8 8 0.2065 0.4754 0.1872 1
Na Na9 8 0.2145 0.3098 0.0604 1
Zn Zn10 8 0.0270 0.3635 0.6676 1
Zn Zn11 8 0.0850 0.0253 0.2676 1
Zn Zn12 8 0.1560 0.2075 0.7300 1
Zn Zn13 4 0.2500 0.2500 0.5000 1
Sn Sn14 8 0.0242 0.0581 0.6683 1
Sn Sn15 8 0.0486 0.4627 0.0959 1
Sn Sn16 8 0.0924 0.4540 0.7656 1
Sn Sn17 8 0.1378 0.2086 0.8344 1
Sn Sn18 8 0.1746 0.0118 0.5103 1
Sn Sn19 8 0.1870 0.7282 0.7954 1
] | 0.023 | 0.0 | 0.0205 | 0.0 |
MP | Cd5Si(PO6)2 | data_[Cd20Si4P8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.8363]
_cell_length_b [10.3221]
_cell_length_c [15.1757]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Cd5Si(PO6)2]
_chemical_formula_sum '[Cd20 Si4 P8 O48]'
_cell_volume [1070.8762]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.0852 0.6603 0.8580 1
Cd Cd1 4 0.1009 0.6639 0.1415 1
Cd Cd2 4 0.1047 0.0518 0.1586 1
Cd Cd3 4 0.1059 0.0604 0.8383 1
Cd Cd4 4 0.1982 0.7173 0.4976 1
Si Si5 4 0.1022 0.3670 0.8215 1
P P6 4 0.1039 0.3680 0.1784 1
P P7 4 0.2434 0.0872 0.4978 1
O O8 4 0.0178 0.1100 0.4978 1
O O9 4 0.0416 0.2626 0.9012 1
O O10 4 0.0442 0.2705 0.1037 1
O O11 4 0.0655 0.9676 0.3031 1
O O12 4 0.0757 0.9729 0.6995 1
O O13 4 0.1543 0.2774 0.7348 1
O O14 4 0.1543 0.2854 0.2605 1
O O15 4 0.1667 0.8559 0.0832 1
O O16 4 0.1679 0.8572 0.9112 1
O O17 4 0.2028 0.0599 0.9996 1
O O18 4 0.2179 0.5447 0.3629 1
O O19 4 0.2258 0.5476 0.6420 1
] | 2.04 | 0.013 | 0.4595 | 0.0188 |
MP | Cs2Fe2(MoO4)3 | data_[Cs8Fe8Mo12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Fe 1.8300 1.4000 0.8525
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [11.0935]
_cell_length_b [11.0935]
_cell_length_c [11.0935]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Cs2Fe2(MoO4)3]
_chemical_formula_sum '[Cs8 Fe8 Mo12 O48]'
_cell_volume [1365.2283]
_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 0.0427 0.0427 0.0427 1
Cs Cs1 4 0.1794 0.3206 0.6794 1
Fe Fe2 4 0.1122 0.8878 0.3878 1
Fe Fe3 4 0.1629 0.6629 0.8371 1
Mo Mo4 12 0.0265 0.1997 0.3770 1
O O5 12 0.0167 0.5540 0.7766 1
O O6 12 0.0178 0.0450 0.3283 1
O O7 12 0.0482 0.7890 0.2358 1
O O8 12 0.1037 0.8203 0.7494 1
] | 1.442 | 0.24 | 0.3856 | 0.1781 |
MP | CaTeO4 | data_[Ca8Te8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [9.0363]
_cell_length_b [6.4649]
_cell_length_c [14.3480]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [CaTeO4]
_chemical_formula_sum '[Ca8 Te8 O32]'
_cell_volume [838.1927]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0206 0.3475 0.5385 1
Ca Ca1 4 0.1592 0.8433 0.6730 1
Te Te2 4 0.1168 0.1938 0.9923 1
Te Te3 4 0.2056 0.7948 0.2204 1
O O4 4 0.0030 0.9670 0.9633 1
O O5 4 0.0093 0.8612 0.1979 1
O O6 4 0.0681 0.2929 0.1122 1
O O7 4 0.0994 0.4312 0.9238 1
O O8 4 0.1815 0.5264 0.7363 1
O O9 4 0.1889 0.6255 0.5194 1
O O10 4 0.2315 0.5714 0.2984 1
O O11 4 0.2473 0.6797 0.1025 1
] | 2.225 | 0.218 | 0.479 | 0.1661 |
MP | Hg2ClO6 | data_[Hg16Cl8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
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 [11.3069]
_cell_length_b [14.6523]
_cell_length_c [7.3882]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.0933]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Hg2ClO6]
_chemical_formula_sum '[Hg16 Cl8 O48]'
_cell_volume [1201.1477]
_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
[
Hg Hg0 4 0.0334 0.1105 0.1638 1
Hg Hg1 4 0.2672 0.5488 0.6993 1
Hg Hg2 4 0.3205 0.7485 0.4742 1
Hg Hg3 4 0.3270 0.1834 0.0925 1
Cl Cl4 4 0.0399 0.1409 0.6498 1
Cl Cl5 4 0.4034 0.5227 0.2413 1
O O6 4 0.0183 0.5903 0.7172 1
O O7 4 0.0523 0.6886 0.9817 1
O O8 4 0.1056 0.0778 0.5557 1
O O9 4 0.1233 0.2084 0.7544 1
O O10 4 0.1483 0.6182 0.3880 1
O O11 4 0.2179 0.0897 0.1945 1
O O12 4 0.3087 0.5654 0.1026 1
O O13 4 0.3325 0.6829 0.7299 1
O O14 4 0.3870 0.0751 0.7446 1
O O15 4 0.3984 0.5619 0.4230 1
O O16 4 0.4253 0.2328 0.4630 1
O O17 4 0.4788 0.0456 0.3036 1
] | 0.234 | 0.02 | 0.1213 | 0.0264 |
MP | AgBi2Se3Cl | data_[Ag2Bi4Se6Cl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Bi 2.0200 1.6000 1.0350
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.1501]
_cell_length_b [4.1493]
_cell_length_c [11.3106]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.1930]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [AgBi2Se3Cl]
_chemical_formula_sum '[Ag2 Bi4 Se6 Cl2]'
_cell_volume [370.8207]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 2 0.0471 0.7500 0.4129 1
Bi Bi1 2 0.1910 0.7500 0.9343 1
Bi Bi2 2 0.4673 0.2500 0.6563 1
Se Se3 2 0.0444 0.7500 0.1501 1
Se Se4 2 0.2041 0.7500 0.6655 1
Se Se5 2 0.3098 0.2500 0.4121 1
Cl Cl6 2 0.4034 0.2500 0.0979 1
] | 0.55 | 0.004 | 0.2182 | 0.0073 |
MP | LiTi2P3O11 | data_[Li4Ti8P12O44]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [11.7629]
_cell_length_b [8.7891]
_cell_length_c [8.8603]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.6767]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [LiTi2P3O11]
_chemical_formula_sum '[Li4 Ti8 P12 O44]'
_cell_volume [825.5682]
_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 0.2489 0.7642 0.2610 1
Ti Ti1 4 0.1239 0.2352 0.2927 1
Ti Ti2 4 0.1245 0.7653 0.7940 1
P P3 4 0.1113 0.4372 0.9630 1
P P4 4 0.1123 0.5641 0.4642 1
P P5 2 0.0000 0.0453 0.5000 1
P P6 2 0.0000 0.9541 0.0000 1
O O7 4 0.0577 0.3310 0.8117 1
O O8 4 0.0604 0.6697 0.3127 1
O O9 4 0.0635 0.9430 0.6564 1
O O10 4 0.0639 0.0558 0.1571 1
O O11 4 0.1064 0.1469 0.4953 1
O O12 4 0.1070 0.8529 0.9969 1
O O13 4 0.1814 0.5732 0.9381 1
O O14 4 0.1828 0.4254 0.4447 1
O O15 4 0.1907 0.3466 0.1256 1
O O16 4 0.1914 0.6549 0.6267 1
O O17 2 0.0000 0.4938 0.5000 1
O O18 2 0.0000 0.5090 0.0000 1
] | 0.078 | 0.111 | 0.0532 | 0.1005 |
MP | Li3P7W5O29 | data_[Li6P14W10O58]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
P 2.1900 1.0000 0.5500
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.5431]
_cell_length_b [10.8497]
_cell_length_c [19.0568]
_cell_angle_alpha [91.8619]
_cell_angle_beta [94.9755]
_cell_angle_gamma [107.4213]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3P7W5O29]
_chemical_formula_sum '[Li6 P14 W10 O58]'
_cell_volume [1283.4958]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.1415 0.3148 0.1442 1
Li Li1 1 0.3120 0.6079 0.2384 1
Li Li2 1 0.4596 0.0834 0.4642 1
Li Li3 1 0.6933 0.3925 0.7595 1
Li Li4 1 0.8774 0.6790 0.8622 1
Li Li5 1 0.8776 0.0878 0.9295 1
P P6 1 0.0333 0.3235 0.5477 1
P P7 1 0.0733 0.0777 0.1984 1
P P8 1 0.1666 0.5659 0.7872 1
P P9 1 0.1709 0.3480 0.9886 1
P P10 1 0.2493 0.2854 0.4249 1
P P11 1 0.3970 0.9555 0.6597 1
P P12 1 0.4005 0.7822 0.1460 1
P P13 1 0.6042 0.2170 0.8553 1
P P14 1 0.6048 0.0422 0.3428 1
P P15 1 0.7586 0.7094 0.5797 1
P P16 1 0.8187 0.6470 0.0119 1
P P17 1 0.8411 0.4322 0.2144 1
P P18 1 0.9284 0.9177 0.8044 1
P P19 1 0.9683 0.6716 0.4555 1
W W20 1 0.0614 0.9493 0.3547 1
W W21 1 0.1115 0.2500 0.8109 1
W W22 1 0.2151 0.6334 0.6117 1
W W23 1 0.3184 0.6738 0.9689 1
W W24 1 0.4228 0.8740 0.8423 1
W W25 1 0.5808 0.1238 0.1592 1
W W26 1 0.6734 0.3235 0.0329 1
W W27 1 0.7914 0.3648 0.3904 1
W W28 1 0.8897 0.7483 0.1870 1
W W29 1 0.9340 0.0396 0.6447 1
O O30 1 0.0035 0.9407 0.1650 1
O O31 1 0.0044 0.6963 0.9640 1
O O32 1 0.0313 0.1865 0.7137 1
O O33 1 0.0353 0.8084 0.4319 1
O O34 1 0.0800 0.3293 0.3795 1
O O35 1 0.0815 0.4497 0.2121 1
O O36 1 0.0928 0.8504 0.8343 1
O O37 1 0.1000 0.0865 0.2790 1
O O38 1 0.1171 0.4310 0.6076 1
O O39 1 0.1363 0.2500 0.9241 1
O O40 1 0.1453 0.6406 0.5025 1
O O41 1 0.1692 0.4785 0.9602 1
O O42 1 0.2009 0.7341 0.1871 1
O O43 1 0.2041 0.1373 0.4262 1
O O44 1 0.2357 0.4414 0.7989 1
O O45 1 0.2418 0.0335 0.6375 1
O O46 1 0.2447 0.3372 0.5049 1
O O47 1 0.2653 0.6276 0.7222 1
O O48 1 0.2896 0.1599 0.1717 1
O O49 1 0.2918 0.6648 0.8516 1
O O50 1 0.3251 0.8276 0.6134 1
O O51 1 0.3543 0.7059 0.0734 1
O O52 1 0.3736 0.3575 0.0383 1
O O53 1 0.3859 0.9621 0.3682 1
O O54 1 0.4087 0.9319 0.7386 1
O O55 1 0.4273 0.2409 0.8038 1
O O56 1 0.4464 0.8529 0.9429 1
O O57 1 0.4701 0.9255 0.1356 1
O O58 1 0.4748 0.3558 0.4056 1
O O59 1 0.5320 0.6423 0.5992 1
O O60 1 0.5578 0.1440 0.0584 1
O O61 1 0.5645 0.7362 0.1939 1
O O62 1 0.5798 0.0757 0.8720 1
O O63 1 0.5905 0.0735 0.2662 1
O O64 1 0.6139 0.6347 0.9624 1
O O65 1 0.6184 0.0362 0.6382 1
O O66 1 0.6242 0.2945 0.9266 1
O O67 1 0.6687 0.1666 0.3943 1
O O68 1 0.7082 0.3341 0.1503 1
O O69 1 0.7139 0.8380 0.8322 1
O O70 1 0.7457 0.3710 0.2805 1
O O71 1 0.7592 0.6576 0.4988 1
O O72 1 0.7626 0.9662 0.3638 1
O O73 1 0.7767 0.5569 0.2035 1
O O74 1 0.8062 0.2744 0.8165 1
O O75 1 0.8234 0.8569 0.5813 1
O O76 1 0.8270 0.5146 0.0380 1
O O77 1 0.8390 0.7365 0.0774 1
O O78 1 0.8565 0.3530 0.4992 1
O O79 1 0.8861 0.5641 0.3944 1
O O80 1 0.9051 0.9097 0.7245 1
O O81 1 0.9116 0.1500 0.1707 1
O O82 1 0.9181 0.6543 0.6239 1
O O83 1 0.9255 0.5457 0.7890 1
O O84 1 0.9618 0.1856 0.5694 1
O O85 1 0.9670 0.8050 0.2872 1
O O86 1 0.9821 0.2941 0.0347 1
O O87 1 0.9927 0.0564 0.8391 1
] | 2.212 | 0.059 | 0.4776 | 0.0618 |
MP | MnH8C2S2(NO2)2 | data_[Mn2H16C4S4N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0683]
_cell_length_b [9.2096]
_cell_length_c [7.6560]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.1097]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MnH8C2S2(NO2)2]
_chemical_formula_sum '[Mn2 H16 C4 S4 N4 O8]'
_cell_volume [519.2564]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.5000 0.0000 0.0000 1
H H1 4 0.1713 0.6215 0.4554 1
H H2 4 0.2508 0.5570 0.6612 1
H H3 4 0.2983 0.5389 0.1066 1
H H4 4 0.3733 0.6965 0.1735 1
C C5 4 0.2245 0.2151 0.3607 1
S S6 4 0.0958 0.0709 0.3178 1
N N7 4 0.3189 0.1814 0.8945 1
O O8 4 0.2848 0.6174 0.5735 1
O O9 4 0.3938 0.5931 0.2096 1
] | 3.361 | 0.109 | 0.5754 | 0.0992 |
MP | Li2VO2F | data_[Li4V2O4F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.1712]
_cell_length_b [2.9454]
_cell_length_c [7.3124]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1812]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li2VO2F]
_chemical_formula_sum '[Li4 V2 O4 F2]'
_cell_volume [111.3760]
_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 0.0864 0.2500 0.6610 1
Li Li1 2 0.2656 0.7500 0.9886 1
V V2 2 0.4269 0.2500 0.3313 1
O O3 2 0.2619 0.7500 0.4886 1
O O4 2 0.4268 0.2500 0.8213 1
F F5 2 0.0872 0.2500 0.1654 1
] | 1.508 | 0.048 | 0.3947 | 0.0526 |
MP | In5CuSe8 | data_[In5Cu1Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-42m]
_cell_length_a [5.8827]
_cell_length_b [5.8827]
_cell_length_c [11.7691]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [111]
_chemical_formula_structural [In5CuSe8]
_chemical_formula_sum '[In5 Cu1 Se8]'
_cell_volume [407.2872]
_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
[
In In0 4 0.0000 0.5000 0.2591 1
In In1 1 0.0000 0.0000 0.0000 1
Cu Cu2 1 0.5000 0.5000 0.5000 1
Se Se3 4 0.2457 0.2457 0.6075 1
Se Se4 4 0.2730 0.2730 0.1143 1
] | 0.455 | 0.0 | 0.1926 | 0.0 |
MP | CsEr(MoO4)2 | data_[Cs2Er2Mo4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Er 1.2400 1.7500 1.0300
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [9.7237]
_cell_length_b [5.0629]
_cell_length_c [8.2519]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0573]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [CsEr(MoO4)2]
_chemical_formula_sum '[Cs2 Er2 Mo4 O16]'
_cell_volume [405.9827]
_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 0.5000 0.4680 0.2500 1
Er Er1 2 0.0000 0.4995 0.7500 1
Mo Mo2 4 0.1906 0.0249 0.0079 1
O O3 4 0.0661 0.2536 0.5024 1
O O4 4 0.1784 0.2413 0.1807 1
O O5 4 0.1800 0.2419 0.8343 1
O O6 4 0.3561 0.1123 0.5177 1
] | 3.632 | 0.03 | 0.5942 | 0.0364 |
MP | K3V2(PO4)3 | data_[K12V8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
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 [C2/c]
_cell_length_a [15.4659]
_cell_length_b [9.1740]
_cell_length_c [9.1344]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.7079]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K3V2(PO4)3]
_chemical_formula_sum '[K12 V8 P12 O48]'
_cell_volume [1078.1365]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.1748 0.0801 0.2423 1
K K1 4 0.2500 0.2500 0.0000 1
V V2 8 0.0963 0.2534 0.5480 1
P P3 8 0.1434 0.4030 0.2546 1
P P4 4 0.0000 0.0456 0.7500 1
O O5 8 0.0508 0.3212 0.0976 1
O O6 8 0.0680 0.1450 0.7150 1
O O7 8 0.0725 0.0532 0.4117 1
O O8 8 0.1415 0.4308 0.7262 1
O O9 8 0.1463 0.3710 0.4251 1
O O10 8 0.2452 0.3385 0.2809 1
] | 1.804 | 0.029 | 0.4326 | 0.0354 |
MP | Na2Sr7Al6F34 | data_[Na4Sr14Al12F68]
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
Al 1.6100 1.2500 0.6750
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.2599]
_cell_length_b [11.0001]
_cell_length_c [7.3744]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.3365]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na2Sr7Al6F34]
_chemical_formula_sum '[Na4 Sr14 Al12 F68]'
_cell_volume [1293.2603]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.5000 0.0000 1
Na Na1 2 0.0000 0.5000 0.5000 1
Sr Sr2 8 0.1456 0.3026 0.3027 1
Sr Sr3 4 0.2397 0.5000 0.8817 1
Sr Sr4 2 0.0000 0.0000 0.0000 1
Al Al5 8 0.1102 0.2428 0.7982 1
Al Al6 4 0.1683 0.0000 0.5434 1
F F7 8 0.0001 0.2218 0.2050 1
F F8 8 0.0946 0.3502 0.6086 1
F F9 8 0.1062 0.1168 0.6293 1
F F10 8 0.1165 0.3693 0.9644 1
F F11 8 0.1304 0.1318 0.9928 1
F F12 8 0.2222 0.2600 0.8119 1
F F13 8 0.2310 0.1170 0.4579 1
F F14 4 0.0772 0.5000 0.2806 1
F F15 4 0.1013 0.0000 0.3165 1
F F16 4 0.2459 0.0000 0.7629 1
] | 6.957 | 0.001 | 0.7567 | 0.0024 |
MP | Ba4NaGa2B8(ClO6)3 | data_[Ba8Na2Ga4B16Cl6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
Ga 1.8100 1.3000 0.7600
B 2.0400 0.8500 0.4100
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2nm]
_cell_length_a [12.2775]
_cell_length_b [12.2775]
_cell_length_c [6.9581]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [102]
_chemical_formula_structural [Ba4NaGa2B8(ClO6)3]
_chemical_formula_sum '[Ba8 Na2 Ga4 B16 Cl6 O36]'
_cell_volume [1048.8360]
_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 8 0.0146 0.7212 0.6679 1
Na Na1 2 0.0000 0.0000 0.0009 1
Ga Ga2 4 0.2004 0.7996 0.1730 1
B B3 8 0.0381 0.2348 0.2097 1
B B4 4 0.1849 0.1849 0.9730 1
B B5 4 0.2361 0.2361 0.2977 1
Cl Cl6 4 0.0000 0.5000 0.4392 1
Cl Cl7 2 0.0000 0.0000 0.6117 1
O O8 8 0.0648 0.2027 0.0242 1
O O9 8 0.0663 0.7610 0.2755 1
O O10 8 0.1189 0.2604 0.3417 1
O O11 4 0.1930 0.8070 0.9070 1
O O12 4 0.1997 0.1997 0.7686 1
O O13 4 0.2452 0.7548 0.5908 1
] | 4.411 | 0.0 | 0.6419 | 0.0 |
MP | CaO2 | data_[Ca2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.2960]
_cell_length_b [3.2960]
_cell_length_c [6.9931]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [CaO2]
_chemical_formula_sum '[Ca2 O4]'
_cell_volume [75.9716]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.0000 0.5000 1
O O1 4 0.0000 0.0000 0.1086 1
] | 2.735 | 0.0 | 0.5264 | 0.0 |
MP | Sr2MnN2 | data_[Sr32Mn16N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mn 1.5500 1.4000 0.6483
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.0537]
_cell_length_b [16.3996]
_cell_length_c [11.3892]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.9704]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Sr2MnN2]
_chemical_formula_sum '[Sr32 Mn16 N32]'
_cell_volume [1681.8723]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0232 0.1110 0.1963 1
Sr Sr1 4 0.0330 0.1284 0.7870 1
Sr Sr2 4 0.2878 0.6220 0.6290 1
Sr Sr3 4 0.2999 0.6466 0.0481 1
Sr Sr4 4 0.3373 0.0656 0.0526 1
Sr Sr5 4 0.3379 0.0895 0.4819 1
Sr Sr6 2 0.0000 0.0000 0.5000 1
Sr Sr7 2 0.2489 0.7500 0.3359 1
Sr Sr8 2 0.3550 0.2500 0.2582 1
Sr Sr9 2 0.3630 0.2500 0.7267 1
Mn Mn10 4 0.3162 0.5437 0.2855 1
Mn Mn11 4 0.4291 0.0402 0.7637 1
Mn Mn12 2 0.0040 0.7500 0.9992 1
Mn Mn13 2 0.0999 0.2500 0.4872 1
Mn Mn14 2 0.2613 0.2500 0.9990 1
Mn Mn15 2 0.4926 0.7500 0.5218 1
N N16 4 0.0571 0.1532 0.4119 1
N N17 4 0.1271 0.1629 0.0048 1
N N18 4 0.1825 0.5320 0.1638 1
N N19 4 0.2423 0.5589 0.4202 1
N N20 4 0.4426 0.6296 0.2536 1
N N21 4 0.4473 0.0452 0.2870 1
N N22 2 0.0634 0.2500 0.6361 1
N N23 2 0.1098 0.7500 0.8844 1
N N24 2 0.1242 0.7500 0.1339 1
N N25 2 0.3114 0.2500 0.4921 1
] | 0.023 | 0.277 | 0.0205 | 0.1973 |
MP | Li4V3O8 | data_[Li12V9O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.8479]
_cell_length_b [5.8479]
_cell_length_c [15.3978]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li4V3O8]
_chemical_formula_sum '[Li12 V9 O24]'
_cell_volume [456.0232]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 6 0.0000 0.0000 0.3586 1
Li Li1 3 -0.0000 -0.0000 0.5000 1
Li Li2 3 0.0000 0.0000 0.0000 1
V V3 9 0.0000 0.5000 0.5000 1
O O4 18 0.0149 0.5075 0.7654 1
O O5 6 0.0000 0.0000 0.2358 1
] | 1.301 | 0.077 | 0.3649 | 0.076 |
MP | Na2Mn2O3 | data_[Na4Mn4O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.1137]
_cell_length_b [6.3404]
_cell_length_c [5.8953]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.9923]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2Mn2O3]
_chemical_formula_sum '[Na4 Mn4 O6]'
_cell_volume [205.4029]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.2117 0.6460 0.4237 1
Mn Mn1 4 0.3206 0.1206 0.5439 1
O O2 4 0.4124 0.1013 0.2401 1
O O3 2 0.0000 0.0000 0.5000 1
] | 0.027 | 0.035 | 0.0232 | 0.0411 |
MP | Tb(BIr)2 | data_[Tb4B8Ir8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
B 2.0400 0.8500 0.4100
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [P4_2/n]
_cell_length_a [19.8097]
_cell_length_b [19.8097]
_cell_length_c [10.9537]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [86]
_chemical_formula_structural [Tb(BIr)2]
_chemical_formula_sum '[Tb4 B8 Ir8]'
_cell_volume [4298.5164]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.2500 0.2500 0.2500 1
B B1 8 0.0304 0.3996 0.8743 1
Ir Ir2 8 0.1067 0.6196 0.3629 1
] | 0.098 | 4.577 | 0.0634 | 0.9391 |
MP | NdInO3 | data_[Nd4In4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.0038]
_cell_length_b [8.2404]
_cell_length_c [5.6817]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NdInO3]
_chemical_formula_sum '[Nd4 In4 O12]'
_cell_volume [281.0947]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.0628 0.2500 0.9822 1
In In1 4 0.0000 0.0000 0.5000 1
O O2 8 0.1906 0.5640 0.1874 1
O O3 4 0.0580 0.7500 0.6269 1
] | 2.653 | 0.015 | 0.5193 | 0.021 |
MP | Li10Zn7(PS4)8 | data_[Li20Zn14P16S64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [11.6381]
_cell_length_b [11.6438]
_cell_length_c [18.3908]
_cell_angle_alpha [89.9837]
_cell_angle_beta [89.9616]
_cell_angle_gamma [89.9851]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li10Zn7(PS4)8]
_chemical_formula_sum '[Li20 Zn14 P16 S64]'
_cell_volume [2492.1797]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0029 0.9956 0.7528 1
Li Li1 1 0.0081 0.2505 0.6261 1
Li Li2 1 0.2492 0.7542 0.7463 1
Li Li3 1 0.2495 0.2468 0.0018 1
Li Li4 1 0.2498 0.7494 0.4995 1
Li Li5 1 0.2507 0.7533 0.0014 1
Li Li6 1 0.2509 0.5011 0.8722 1
Li Li7 1 0.2531 0.2493 0.4961 1
Li Li8 1 0.2536 0.2474 0.7495 1
Li Li9 1 0.4959 0.0009 0.7495 1
Li Li10 1 0.5000 0.5003 0.2505 1
Li Li11 1 0.5000 0.0000 0.2501 1
Li Li12 1 0.5015 0.5012 0.7471 1
Li Li13 1 0.7467 0.2499 0.4969 1
Li Li14 1 0.7496 0.2498 0.0027 1
Li Li15 1 0.7497 0.7505 0.4997 1
Li Li16 1 0.7504 0.7501 0.0024 1
Li Li17 1 0.9993 0.5023 0.7496 1
Li Li18 1 1.0000 0.5000 0.2501 1
Li Li19 1 1.0000 0.9999 0.2496 1
Zn Zn20 1 0.0021 0.9996 0.4986 1
Zn Zn21 1 0.0035 0.5047 0.4981 1
Zn Zn22 1 0.2499 0.2500 0.2500 1
Zn Zn23 1 0.2504 0.7500 0.2502 1
Zn Zn24 1 0.4961 0.4976 0.5008 1
Zn Zn25 1 0.4977 0.9981 0.5013 1
Zn Zn26 1 0.5006 0.0010 0.9988 1
Zn Zn27 1 0.5033 0.5003 0.0016 1
Zn Zn28 1 0.7480 0.2513 0.7535 1
Zn Zn29 1 0.7495 0.7489 0.7511 1
Zn Zn30 1 0.7497 0.7503 0.2500 1
Zn Zn31 1 0.7500 0.2498 0.2498 1
Zn Zn32 1 0.9969 0.4998 0.0018 1
Zn Zn33 1 0.9995 0.9988 0.9991 1
P P34 1 0.2484 0.4983 0.6244 1
P P35 1 0.2496 0.0014 0.6260 1
P P36 1 0.2500 0.9999 0.1251 1
P P37 1 0.2501 0.5000 0.1247 1
P P38 1 0.5002 0.2498 0.3745 1
P P39 1 0.5004 0.7538 0.8737 1
P P40 1 0.5004 0.7498 0.3752 1
P P41 1 0.5006 0.2555 0.8771 1
P P42 1 0.7499 0.0001 0.1252 1
P P43 1 0.7500 0.5001 0.1263 1
P P44 1 0.7503 0.4986 0.6254 1
P P45 1 0.7514 0.0005 0.6238 1
P P46 1 0.9994 0.7445 0.8769 1
P P47 1 0.9994 0.2502 0.3748 1
P P48 1 0.9996 0.2466 0.8737 1
P P49 1 0.9997 0.7504 0.3742 1
S S50 1 0.1027 0.3598 0.9351 1
S S51 1 0.1028 0.8581 0.9331 1
S S52 1 0.1032 0.3603 0.4330 1
S S53 1 0.1042 0.8605 0.4316 1
S S54 1 0.1075 0.1464 0.8160 1
S S55 1 0.1085 0.6449 0.8161 1
S S56 1 0.1106 0.1464 0.3174 1
S S57 1 0.1109 0.6462 0.3170 1
S S58 1 0.1378 0.1025 0.0677 1
S S59 1 0.1398 0.6033 0.0661 1
S S60 1 0.1400 0.6051 0.5658 1
S S61 1 0.1407 0.1075 0.5619 1
S S62 1 0.1429 0.8944 0.6800 1
S S63 1 0.1445 0.3907 0.6851 1
S S64 1 0.1462 0.3890 0.1822 1
S S65 1 0.1466 0.8884 0.1827 1
S S66 1 0.3495 0.6033 0.6844 1
S S67 1 0.3533 0.1113 0.1827 1
S S68 1 0.3537 0.6109 0.1822 1
S S69 1 0.3547 0.1097 0.6800 1
S S70 1 0.3550 0.8967 0.5637 1
S S71 1 0.3566 0.3925 0.5651 1
S S72 1 0.3604 0.3965 0.0661 1
S S73 1 0.3621 0.8975 0.0676 1
S S74 1 0.3886 0.3535 0.3171 1
S S75 1 0.3893 0.8533 0.3174 1
S S76 1 0.3912 0.8544 0.8179 1
S S77 1 0.3937 0.3572 0.8162 1
S S78 1 0.3966 0.6388 0.4326 1
S S79 1 0.3967 0.1423 0.9333 1
S S80 1 0.3976 0.1378 0.4316 1
S S81 1 0.3977 0.6400 0.9355 1
S S82 1 0.6028 0.3622 0.4316 1
S S83 1 0.6037 0.8614 0.4326 1
S S84 1 0.6046 0.8576 0.9361 1
S S85 1 0.6074 0.3618 0.9357 1
S S86 1 0.6084 0.1491 0.8184 1
S S87 1 0.6109 0.6460 0.8180 1
S S88 1 0.6115 0.6463 0.3175 1
S S89 1 0.6117 0.1463 0.3171 1
S S90 1 0.6385 0.1037 0.0681 1
S S91 1 0.6393 0.6047 0.0693 1
S S92 1 0.6402 0.1038 0.5668 1
S S93 1 0.6405 0.6001 0.5661 1
S S94 1 0.6459 0.3890 0.1833 1
S S95 1 0.6462 0.8889 0.1828 1
S S96 1 0.6471 0.3865 0.6817 1
S S97 1 0.6492 0.8917 0.6836 1
S S98 1 0.8537 0.6102 0.6819 1
S S99 1 0.8538 0.1112 0.1826 1
S S100 1 0.8542 0.6112 0.1832 1
S S101 1 0.8543 0.1113 0.6857 1
S S102 1 0.8609 0.3952 0.0694 1
S S103 1 0.8614 0.8964 0.0680 1
S S104 1 0.8619 0.3962 0.5638 1
S S105 1 0.8629 0.8971 0.5671 1
S S106 1 0.8885 0.3540 0.3174 1
S S107 1 0.8886 0.8543 0.3170 1
S S108 1 0.8897 0.3545 0.8175 1
S S109 1 0.8902 0.8490 0.8182 1
S S110 1 0.8930 0.6376 0.9356 1
S S111 1 0.8953 0.6393 0.4314 1
S S112 1 0.8955 0.1424 0.9358 1
S S113 1 0.8958 0.1394 0.4328 1
] | 2.644 | 0.007 | 0.5185 | 0.0115 |
MP | K3Ta2Ag3S8 | data_[K12Ta8Ag12S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ta 1.5000 1.4500 0.8200
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [25.1144]
_cell_length_b [6.0010]
_cell_length_c [14.3728]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.7008]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K3Ta2Ag3S8]
_chemical_formula_sum '[K12 Ta8 Ag12 S32]'
_cell_volume [1881.5731]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.1972 0.4359 0.6021 1
K K1 4 0.0000 0.0000 0.0000 1
Ta Ta2 8 0.1275 0.2892 0.2787 1
Ag Ag3 8 0.1268 0.2107 0.7860 1
Ag Ag4 4 0.0000 0.2880 0.2500 1
S S5 8 0.0469 0.4949 0.6535 1
S S6 8 0.0987 0.0831 0.3840 1
S S7 8 0.1575 0.0655 0.1828 1
S S8 8 0.2104 0.4977 0.8903 1
] | 2.29 | 0.0 | 0.4855 | 0.0 |
MP | CsC(OF)2 | data_[Cs4C4O8F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.6301]
_cell_length_b [5.9096]
_cell_length_c [7.9513]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsC(OF)2]
_chemical_formula_sum '[Cs4 C4 O8 F8]'
_cell_volume [452.5145]
_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 0.1820 0.2500 0.6633 1
C C1 4 0.0650 0.2500 0.2019 1
O O2 8 0.0794 0.0709 0.2974 1
F F3 4 0.0652 0.7500 0.8904 1
F F4 4 0.1640 0.2500 0.0612 1
] | 0.81 | 0.11 | 0.278 | 0.0999 |
MP | NaW6NCl18 | data_[Na2W12N2Cl36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
W 2.3600 1.3500 0.7667
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [9.2024]
_cell_length_b [9.2024]
_cell_length_c [18.3112]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [NaW6NCl18]
_chemical_formula_sum '[Na2 W12 N2 Cl36]'
_cell_volume [1342.9214]
_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
W W1 12 0.1824 0.4872 0.6653 1
N N2 2 0.3333 0.6667 0.7500 1
Cl Cl3 12 0.0289 0.7632 0.1027 1
Cl Cl4 12 0.1144 0.6323 0.5742 1
Cl Cl5 6 0.0490 0.5689 0.2500 1
Cl Cl6 6 0.0910 0.8050 0.7500 1
] | 0.596 | 0.0 | 0.2298 | 0.0 |
MP | AlB5H16(NO7)2 | data_[Al4B20H64N8O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [9.9141]
_cell_length_b [10.2520]
_cell_length_c [14.2195]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [AlB5H16(NO7)2]
_chemical_formula_sum '[Al4 B20 H64 N8 O56]'
_cell_volume [1445.2734]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.1437 0.0000 0.0000 1
B B1 8 0.0046 0.2165 0.4158 1
B B2 8 0.1645 0.3902 0.3711 1
B B3 4 0.0000 0.3056 0.2500 1
H H4 8 0.0577 0.0093 0.2130 1
H H5 8 0.0885 0.3143 0.6637 1
H H6 8 0.1152 0.1558 0.6726 1
H H7 8 0.1201 0.4585 0.7996 1
H H8 8 0.1444 0.2363 0.5692 1
H H9 8 0.1527 0.3535 0.8810 1
H H10 8 0.1873 0.4728 0.0499 1
H H11 8 0.2482 0.2413 0.1613 1
N N12 8 0.1527 0.2404 0.6419 1
O O13 8 0.0444 0.1405 0.0153 1
O O14 8 0.0520 0.2218 0.1731 1
O O15 8 0.0867 0.3813 0.8345 1
O O16 8 0.1124 0.3907 0.2810 1
O O17 8 0.1152 0.2979 0.4365 1
O O18 8 0.2389 0.0247 0.8967 1
O O19 4 0.0000 0.0496 0.7500 1
O O20 4 0.2486 0.5000 0.0000 1
] | 4.725 | 0.02 | 0.659 | 0.0264 |
MP | LiSbP(OF3)2 | data_[Li2Sb2P2O4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sb 2.0500 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.1357]
_cell_length_b [7.6210]
_cell_length_c [8.0837]
_cell_angle_alpha [91.3522]
_cell_angle_beta [104.3683]
_cell_angle_gamma [95.1948]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiSbP(OF3)2]
_chemical_formula_sum '[Li2 Sb2 P2 O4 F12]'
_cell_volume [364.2515]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.2728 0.3624 0.0603 1
Li Li1 1 0.6422 0.7445 0.6795 1
Sb Sb2 1 0.4762 0.2516 0.7382 1
Sb Sb3 1 0.5737 0.7756 0.2153 1
P P4 1 0.2300 0.8289 0.8377 1
P P5 1 0.7628 0.1908 0.2130 1
O O6 1 0.1992 0.0181 0.8336 1
O O7 1 0.4360 0.7587 0.9610 1
O O8 1 0.5584 0.2620 0.1127 1
O O9 1 0.7820 0.9916 0.2018 1
F F10 1 0.0167 0.7206 0.8735 1
F F11 1 0.2247 0.7388 0.6617 1
F F12 1 0.2348 0.3773 0.8223 1
F F13 1 0.2883 0.2161 0.5068 1
F F14 1 0.3488 0.9180 0.2497 1
F F15 1 0.3785 0.5657 0.2290 1
F F16 1 0.5943 0.4986 0.6731 1
F F17 1 0.5969 0.9746 0.7206 1
F F18 1 0.7098 0.7760 0.4559 1
F F19 1 0.8006 0.6418 0.1724 1
F F20 1 0.8217 0.2516 0.4036 1
F F21 1 0.9787 0.2695 0.1582 1
] | 2.151 | 0.065 | 0.4714 | 0.0667 |
MP | Sr3MoN3 | data_[Sr6Mo2N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mo 2.1600 1.4500 0.7750
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [7.9790]
_cell_length_b [7.9790]
_cell_length_c [5.3581]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Sr3MoN3]
_chemical_formula_sum '[Sr6 Mo2 N6]'
_cell_volume [295.4199]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 6 0.0937 0.3526 0.7500 1
Mo Mo1 2 0.3333 0.6667 0.2500 1
N N2 6 0.1158 0.4199 0.2500 1
] | 0.137 | 0.032 | 0.0817 | 0.0383 |
MP | CsP2H5O8 | data_[Cs4P8H20O32]
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
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.2401]
_cell_length_b [7.8605]
_cell_length_c [9.6399]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.9335]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsP2H5O8]
_chemical_formula_sum '[Cs4 P8 H20 O32]'
_cell_volume [848.5608]
_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 0.2358 0.6694 0.5388 1
P P1 4 0.0772 0.1857 0.7230 1
P P2 4 0.4411 0.1896 0.6736 1
H H3 4 0.0596 0.0144 0.3303 1
H H4 4 0.0993 0.2420 0.0013 1
H H5 4 0.2647 0.0448 0.6893 1
H H6 4 0.4268 0.2226 0.9525 1
H H7 4 0.4270 0.0205 0.3152 1
O O8 4 0.0538 0.6174 0.8176 1
O O9 4 0.0771 0.1993 0.3512 1
O O10 4 0.1105 0.1930 0.1009 1
O O11 4 0.1617 0.0332 0.7416 1
O O12 4 0.3537 0.0391 0.6452 1
O O13 4 0.4228 0.2115 0.3061 1
O O14 4 0.4292 0.6111 0.8234 1
O O15 4 0.4299 0.1756 0.0530 1
] | 5.527 | 0.0 | 0.6983 | 0.0 |
MP | KSn2Cl5 | data_[K4Sn8Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sn 1.9600 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [8.0933]
_cell_length_b [8.0933]
_cell_length_c [14.4083]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [KSn2Cl5]
_chemical_formula_sum '[K4 Sn8 Cl20]'
_cell_volume [943.7689]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0000 0.2500 1
Sn Sn1 8 0.1745 0.3255 0.0000 1
Cl Cl2 16 0.1691 0.3309 0.3677 1
Cl Cl3 4 0.0000 0.0000 0.0000 1
] | 3.007 | 0.0 | 0.5488 | 0.0 |
MP | Mg7GeN6 | data_[Mg28Ge4N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ge 2.0100 1.2500 0.7700
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [5.5242]
_cell_length_b [10.4500]
_cell_length_c [11.7362]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Mg7GeN6]
_chemical_formula_sum '[Mg28 Ge4 N24]'
_cell_volume [677.5026]
_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 16 0.0887 0.2317 0.3833 1
Mg Mg1 8 0.2181 0.4592 0.5000 1
Mg Mg2 4 0.0000 0.5000 0.2500 1
Ge Ge3 4 0.0000 0.0000 0.2500 1
N N4 16 0.2061 0.1086 0.1680 1
N N5 8 0.1427 0.6552 0.5000 1
] | 1.506 | 0.101 | 0.3945 | 0.0936 |
MP | Bi3Te4(ClO2)5 | data_[Bi6Te8Cl10O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Te 2.1000 1.4000 1.2933
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.5392]
_cell_length_b [4.1092]
_cell_length_c [13.5903]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.9572]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Bi3Te4(ClO2)5]
_chemical_formula_sum '[Bi6 Te8 Cl10 O20]'
_cell_volume [859.4291]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 4 0.2160 0.0000 0.8040 1
Bi Bi1 2 0.0000 0.0000 0.0000 1
Te Te2 4 0.0272 0.5000 0.7704 1
Te Te3 4 0.1621 0.0000 0.5051 1
Cl Cl4 4 0.1500 0.0000 0.2727 1
Cl Cl5 4 0.1748 0.0000 0.0244 1
Cl Cl6 2 0.0000 0.5000 0.5000 1
O O7 4 0.0042 0.5000 0.0993 1
O O8 4 0.0614 0.0000 0.7986 1
O O9 4 0.1534 0.5000 0.7965 1
O O10 4 0.1668 0.0000 0.6420 1
O O11 4 0.2076 0.5000 0.5006 1
] | 2.435 | 0.002 | 0.4995 | 0.0042 |
MP | Zn4SiTePbO10 | data_[Zn16Si4Te4Pb4O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Si 1.9000 1.1000 0.5400
Te 2.1000 1.4000 1.2933
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.6223]
_cell_length_b [15.8420]
_cell_length_c [8.4133]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Zn4SiTePbO10]
_chemical_formula_sum '[Zn16 Si4 Te4 Pb4 O40]'
_cell_volume [882.6482]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 8 0.0294 0.5662 0.6221 1
Zn Zn1 8 0.2144 0.6361 0.2712 1
Si Si2 4 0.0659 0.2500 0.5107 1
Te Te3 4 0.0000 0.0000 0.0000 1
Pb Pb4 4 0.0559 0.2500 0.0900 1
O O5 8 0.0247 0.0858 0.8297 1
O O6 8 0.0265 0.0896 0.1578 1
O O7 8 0.0842 0.6670 0.4818 1
O O8 8 0.2070 0.0150 0.5059 1
O O9 4 0.1944 0.2500 0.3448 1
O O10 4 0.2201 0.2500 0.6666 1
] | 2.462 | 0.0 | 0.502 | 0.0 |
MP | CsMg30MnO32 | data_[Cs1Mg30Mn1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mg 1.3100 1.5000 0.8600
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.6938]
_cell_length_b [8.6938]
_cell_length_c [8.6150]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CsMg30MnO32]
_chemical_formula_sum '[Cs1 Mg30 Mn1 O32]'
_cell_volume [651.1459]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 1 0.0000 0.0000 0.5000 1
Mg Mg1 8 0.0000 0.2592 0.2483 1
Mg Mg2 8 0.2509 0.5000 0.2503 1
Mg Mg3 4 0.2512 0.2512 0.0000 1
Mg Mg4 4 0.2552 0.2552 0.5000 1
Mg Mg5 2 0.0000 0.5000 0.0000 1
Mg Mg6 2 0.0000 0.5000 0.5000 1
Mg Mg7 1 0.5000 0.5000 0.0000 1
Mg Mg8 1 0.5000 0.5000 0.5000 1
Mn Mn9 1 0.0000 0.0000 0.0000 1
O O10 8 0.2488 0.2488 0.2498 1
O O11 4 0.0000 0.2528 0.0000 1
O O12 4 0.0000 0.2850 0.5000 1
O O13 4 0.0000 0.5000 0.2416 1
O O14 4 0.2510 0.5000 0.0000 1
O O15 4 0.2571 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2129 1
O O17 2 0.5000 0.5000 0.2472 1
] | 1.81 | 0.108 | 0.4333 | 0.0985 |
MP | Ti3Pb5F19 | data_[Ti12Pb20F76]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Pb 2.3300 1.8000 1.1225
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4cm]
_cell_length_a [14.7702]
_cell_length_b [14.7702]
_cell_length_c [7.8539]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [108]
_chemical_formula_structural [Ti3Pb5F19]
_chemical_formula_sum '[Ti12 Pb20 F76]'
_cell_volume [1713.3955]
_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
[
Ti Ti0 8 0.1636 0.3364 0.5530 1
Ti Ti1 4 0.0000 0.0000 0.2509 1
Pb Pb2 16 0.0647 0.2309 0.1026 1
Pb Pb3 4 0.0000 0.5000 0.2158 1
F F4 16 0.0564 0.1205 0.7425 1
F F5 16 0.0631 0.3087 0.7198 1
F F6 16 0.1004 0.2456 0.4000 1
F F7 8 0.0737 0.4263 0.4692 1
F F8 8 0.1130 0.3870 0.0972 1
F F9 8 0.2473 0.2527 0.1064 1
F F10 4 0.0000 0.0000 0.0007 1
] | 0.029 | 0.027 | 0.0246 | 0.0335 |
MP | Cu8SiSe6 | data_[Cu16Si2Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [7.3067]
_cell_length_b [7.2018]
_cell_length_c [10.2177]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Cu8SiSe6]
_chemical_formula_sum '[Cu16 Si2 Se12]'
_cell_volume [537.6734]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.1877 0.4821 0.7515 1
Cu Cu1 4 0.1937 0.8414 0.8441 1
Cu Cu2 4 0.2146 0.8944 0.1562 1
Cu Cu3 2 0.0000 0.2679 0.5349 1
Cu Cu4 2 0.0000 0.4063 0.9654 1
Si Si5 2 0.0000 0.7482 0.4920 1
Se Se6 4 0.2389 0.2485 0.1125 1
Se Se7 2 0.0000 0.0047 0.3608 1
Se Se8 2 0.0000 0.2006 0.7682 1
Se Se9 2 0.0000 0.4962 0.3610 1
Se Se10 2 0.0000 0.7340 0.0141 1
] | 0.415 | 0.055 | 0.1811 | 0.0585 |
MP | SrY2Si3O10 | data_[Sr2Y4Si6O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Y 1.2200 1.8000 1.0400
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8391]
_cell_length_b [6.9806]
_cell_length_c [9.3928]
_cell_angle_alpha [72.4925]
_cell_angle_beta [86.2044]
_cell_angle_gamma [87.8006]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SrY2Si3O10]
_chemical_formula_sum '[Sr2 Y4 Si6 O20]'
_cell_volume [426.6322]
_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 0.4008 0.0932 0.1819 1
Y Y1 2 0.1411 0.7535 0.5088 1
Y Y2 2 0.1593 0.2635 0.8096 1
Si Si3 2 0.1226 0.7452 0.8744 1
Si Si4 2 0.3267 0.2732 0.4581 1
Si Si5 2 0.3342 0.6415 0.1692 1
O O6 2 0.0883 0.2086 0.0508 1
O O7 2 0.1184 0.6071 0.7600 1
O O8 2 0.1689 0.7579 0.2508 1
O O9 2 0.1776 0.3969 0.5464 1
O O10 2 0.1816 0.0999 0.4357 1
O O11 2 0.2318 0.9554 0.7872 1
O O12 2 0.2607 0.6147 0.0131 1
O O13 2 0.3808 0.4136 0.2799 1
O O14 2 0.4664 0.7894 0.4669 1
O O15 2 0.4701 0.2236 0.8795 1
] | 4.931 | 0.012 | 0.6697 | 0.0176 |
MP | Sb8Cl2O15 | data_[Sb16Cl4O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [9.4061]
_cell_length_b [14.7750]
_cell_length_c [8.2597]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.6165]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Sb8Cl2O15]
_chemical_formula_sum '[Sb16 Cl4 O30]'
_cell_volume [1035.0681]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.1705 0.1447 0.3175 1
Sb Sb1 4 0.2109 0.8363 0.3797 1
Sb Sb2 4 0.2198 0.8424 0.8437 1
Sb Sb3 4 0.2206 0.6827 0.1122 1
Cl Cl4 2 0.0000 0.0138 0.0000 1
Cl Cl5 2 0.0000 0.9934 0.5000 1
O O6 4 0.0072 0.8035 0.6969 1
O O7 4 0.0492 0.1800 0.7657 1
O O8 4 0.1906 0.8129 0.0917 1
O O9 4 0.2159 0.2840 0.3561 1
O O10 4 0.2358 0.6968 0.3588 1
O O11 4 0.2463 0.1993 0.1128 1
O O12 2 0.0000 0.4638 0.5000 1
O O13 2 0.0000 0.5482 0.5000 1
O O14 2 0.0000 0.6258 0.0000 1
] | 0.126 | 0.606 | 0.0767 | 0.335 |
MP | V2O3 | data_[V16O24]
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
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.1348]
_cell_length_b [5.4701]
_cell_length_c [15.0683]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [V2O3]
_chemical_formula_sum '[V16 O24]'
_cell_volume [423.2366]
_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
[
V V0 8 0.0006 0.1839 0.0734 1
V V1 8 0.0028 0.2492 0.3208 1
O O2 8 0.1420 0.1160 0.2025 1
O O3 8 0.1501 0.6637 0.5509 1
O O4 8 0.1992 0.5331 0.8754 1
] | 0.621 | 0.031 | 0.2359 | 0.0374 |
MP | CsB5(H2O3)4 | data_[Cs4B20H32O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.6959]
_cell_length_b [7.2462]
_cell_length_c [14.0811]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0723]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsB5(H2O3)4]
_chemical_formula_sum '[Cs4 B20 H32 O48]'
_cell_volume [1192.5930]
_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 0.2534 0.7347 0.9148 1
B B1 4 0.0561 0.1849 0.0661 1
B B2 4 0.0663 0.1369 0.2353 1
B B3 4 0.2489 0.1527 0.1487 1
B B4 4 0.4283 0.5322 0.6297 1
B B5 4 0.4436 0.2026 0.6466 1
H H6 4 0.0160 0.2282 0.4310 1
H H7 4 0.0753 0.6252 0.1888 1
H H8 4 0.2477 0.1996 0.9559 1
H H9 4 0.2511 0.7462 0.6707 1
H H10 4 0.2528 0.2470 0.8444 1
H H11 4 0.2603 0.5326 0.1816 1
H H12 4 0.4343 0.1890 0.8938 1
H H13 4 0.4840 0.5692 0.1430 1
O O14 4 0.0019 0.1478 0.1508 1
O O15 4 0.0109 0.1220 0.3194 1
O O16 4 0.0161 0.7261 0.5093 1
O O17 4 0.1730 0.1835 0.0631 1
O O18 4 0.1834 0.1424 0.2367 1
O O19 4 0.2153 0.6431 0.1983 1
O O20 4 0.2939 0.1863 0.8985 1
O O21 4 0.3118 0.5243 0.6365 1
O O22 4 0.3281 0.1876 0.6567 1
O O23 4 0.4803 0.6989 0.6137 1
O O24 4 0.4828 0.5563 0.8530 1
O O25 4 0.4951 0.1259 0.1344 1
] | 5.901 | 0.0 | 0.7149 | 0.0 |
MP | BaSr2I6 | data_[Ba4Sr8I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.0690]
_cell_length_b [15.4891]
_cell_length_c [11.9208]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.7830]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaSr2I6]
_chemical_formula_sum '[Ba4 Sr8 I24]'
_cell_volume [1665.9928]
_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 0.0316 0.2500 1
Sr Sr1 8 0.0493 0.3449 0.5551 1
I I2 8 0.1102 0.1323 0.5331 1
I I3 8 0.1535 0.4568 0.1340 1
I I4 8 0.2407 0.3070 0.8054 1
] | 3.593 | 0.03 | 0.5915 | 0.0364 |
MP | Tm2GeO5 | data_[Tm16Ge8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.8356]
_cell_length_b [6.8074]
_cell_length_c [10.3710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.8286]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Tm2GeO5]
_chemical_formula_sum '[Tm16 Ge8 O40]'
_cell_volume [889.8907]
_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
[
Tm Tm0 8 0.0346 0.2404 0.4654 1
Tm Tm1 8 0.1364 0.1281 0.8370 1
Ge Ge2 8 0.1852 0.5935 0.8095 1
O O3 8 0.0172 0.0981 0.8978 1
O O4 8 0.0813 0.4970 0.1331 1
O O5 8 0.1157 0.1997 0.3234 1
O O6 8 0.1942 0.1536 0.6748 1
O O7 8 0.2046 0.4228 0.9497 1
] | 4.063 | 0.007 | 0.6216 | 0.0115 |
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