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 | K3CuPCO7 | data_[K6Cu2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.5247]
_cell_length_b [7.2898]
_cell_length_c [9.5406]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8066]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [K3CuPCO7]
_chemical_formula_sum '[K6 Cu2 P2 C2 O14]'
_cell_volume [384.2017]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.2513 0.5155 0.7202 1
K K1 2 0.2412 0.2500 0.0782 1
Cu Cu2 2 0.2340 0.7500 0.3591 1
P P3 2 0.2878 0.2500 0.4250 1
C C4 2 0.2674 0.7500 0.0910 1
O O5 4 0.2501 0.0777 0.3304 1
O O6 2 0.0736 0.7500 0.1694 1
O O7 2 0.1178 0.2500 0.5528 1
O O8 2 0.2467 0.7500 0.9559 1
O O9 2 0.4396 0.7500 0.5223 1
O O10 2 0.4749 0.7500 0.1549 1
] | 0.213 | 0.027 | 0.1133 | 0.0335 |
MP | Ge3Pb11O17 | data_[Ge18Pb66O102]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.4877]
_cell_length_b [20.2639]
_cell_length_c [22.6186]
_cell_angle_alpha [92.3841]
_cell_angle_beta [95.1493]
_cell_angle_gamma [97.4452]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ge3Pb11O17]
_chemical_formula_sum '[Ge18 Pb66 O102]'
_cell_volume [3384.3460]
_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
[
Ge Ge0 2 0.0800 0.5065 0.8453 1
Ge Ge1 2 0.1127 0.2222 0.5767 1
Ge Ge2 2 0.1147 0.0287 0.8545 1
Ge Ge3 2 0.1653 0.4456 0.4236 1
Ge Ge4 2 0.2178 0.6401 0.1496 1
Ge Ge5 2 0.2386 0.1591 0.1446 1
Ge Ge6 2 0.4082 0.1758 0.8537 1
Ge Ge7 2 0.4506 0.6950 0.8501 1
Ge Ge8 2 0.4821 0.8898 0.5828 1
Pb Pb9 2 0.0130 0.1227 0.4215 1
Pb Pb10 2 0.0134 0.2122 0.2785 1
Pb Pb11 2 0.0510 0.3235 0.1369 1
Pb Pb12 2 0.0524 0.3888 0.5792 1
Pb Pb13 2 0.0791 0.8036 0.1379 1
Pb Pb14 2 0.0810 0.1154 0.7057 1
Pb Pb15 2 0.0863 0.9131 0.9934 1
Pb Pb16 2 0.0885 0.4162 0.9951 1
Pb Pb17 2 0.1118 0.7102 0.2987 1
Pb Pb18 2 0.1663 0.7255 0.5577 1
Pb Pb19 2 0.1676 0.6294 0.6988 1
Pb Pb20 2 0.1991 0.0481 0.2860 1
Pb Pb21 2 0.2109 0.5453 0.2961 1
Pb Pb22 2 0.2216 0.9548 0.4418 1
Pb Pb23 2 0.2451 0.2515 0.0025 1
Pb Pb24 2 0.2522 0.8502 0.8653 1
Pb Pb25 2 0.2522 0.7491 0.0080 1
Pb Pb26 2 0.2830 0.0466 0.5853 1
Pb Pb27 2 0.2876 0.3516 0.8639 1
Pb Pb28 2 0.2938 0.9537 0.7268 1
Pb Pb29 2 0.3075 0.4606 0.7220 1
Pb Pb30 2 0.3198 0.2744 0.4134 1
Pb Pb31 2 0.3400 0.3778 0.2799 1
Pb Pb32 2 0.3565 0.5438 0.5755 1
Pb Pb33 2 0.3701 0.9846 0.1366 1
Pb Pb34 2 0.4083 0.8832 0.2812 1
Pb Pb35 2 0.4107 0.0815 0.9978 1
Pb Pb36 2 0.4115 0.4807 0.1371 1
Pb Pb37 2 0.4146 0.5822 0.9924 1
Pb Pb38 2 0.4154 0.7974 0.4253 1
Pb Pb39 2 0.4350 0.2862 0.7181 1
Pb Pb40 2 0.4774 0.7866 0.7117 1
Pb Pb41 2 0.4873 0.6223 0.4279 1
O O42 2 0.0188 0.2265 0.3836 1
O O43 2 0.0231 0.8948 0.6893 1
O O44 2 0.0309 0.8067 0.0390 1
O O45 2 0.0313 0.4087 0.6843 1
O O46 2 0.0385 0.3142 0.0390 1
O O47 2 0.0400 0.1784 0.1035 1
O O48 2 0.0439 0.4374 0.1176 1
O O49 2 0.0632 0.0119 0.7761 1
O O50 2 0.0697 0.9382 0.1165 1
O O51 2 0.0731 0.5667 0.5979 1
O O52 2 0.0758 0.6850 0.1042 1
O O53 2 0.0797 0.5689 0.1761 1
O O54 2 0.0822 0.9733 0.3535 1
O O55 2 0.1084 0.7695 0.4003 1
O O56 2 0.1201 0.2082 0.5002 1
O O57 2 0.1392 0.5326 0.7751 1
O O58 2 0.1980 0.9627 0.8916 1
O O59 2 0.2058 0.1594 0.6184 1
O O60 2 0.2115 0.1536 0.2209 1
O O61 2 0.2281 0.4420 0.5002 1
O O62 2 0.2390 0.3022 0.6010 1
O O63 2 0.2494 0.7149 0.8782 1
O O64 2 0.2526 0.3822 0.3809 1
O O65 2 0.2588 0.5245 0.3989 1
O O66 2 0.2676 0.4838 0.8902 1
O O67 2 0.2777 0.2341 0.8835 1
O O68 2 0.2938 0.2692 0.3086 1
O O69 2 0.2992 0.6882 0.2160 1
O O70 2 0.3081 0.3580 0.9621 1
O O71 2 0.3099 0.0922 0.8692 1
O O72 2 0.3118 0.8315 0.5408 1
O O73 2 0.3134 0.0584 0.6898 1
O O74 2 0.3154 0.8545 0.9631 1
O O75 2 0.3328 0.0912 0.1133 1
O O76 2 0.3329 0.4424 0.6174 1
O O77 2 0.3345 0.7071 0.6416 1
O O78 2 0.3455 0.6482 0.3367 1
O O79 2 0.3582 0.9397 0.6271 1
O O80 2 0.3604 0.1509 0.3722 1
O O81 2 0.3624 0.4772 0.0388 1
O O82 2 0.3706 0.9749 0.0389 1
O O83 2 0.3761 0.8206 0.1068 1
O O84 2 0.3858 0.5656 0.6821 1
O O85 2 0.3921 0.7837 0.3212 1
O O86 2 0.3953 0.6097 0.1141 1
O O87 2 0.3974 0.0563 0.4642 1
O O88 2 0.4052 0.1780 0.7753 1
O O89 2 0.4092 0.2266 0.1308 1
O O90 2 0.4236 0.9034 0.3956 1
O O91 2 0.4335 0.6831 0.7710 1
O O92 2 0.4476 0.3663 0.1114 1
] | 2.186 | 0.013 | 0.475 | 0.0188 |
MP | Li2Mn(PO4)2 | data_[Li2Mn1P2O8]
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 [P-1]
_cell_length_a [4.6616]
_cell_length_b [4.9618]
_cell_length_c [7.0994]
_cell_angle_alpha [89.5874]
_cell_angle_beta [82.5413]
_cell_angle_gamma [63.4530]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2Mn(PO4)2]
_chemical_formula_sum '[Li2 Mn1 P2 O8]'
_cell_volume [145.4123]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.2883 0.2082 0.1510 1
Mn Mn1 1 0.5000 0.5000 0.5000 1
P P2 2 0.1075 0.1575 0.7116 1
O O3 2 0.1483 0.8340 0.6562 1
O O4 2 0.2360 0.1498 0.8972 1
O O5 2 0.2662 0.6211 0.2703 1
O O6 2 0.2811 0.2634 0.5487 1
] | 0.842 | 0.049 | 0.2846 | 0.0535 |
MP | CeSe2 | data_[Ce3Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.3052]
_cell_length_b [4.3052]
_cell_length_c [18.7862]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CeSe2]
_chemical_formula_sum '[Ce3 Se6]'
_cell_volume [301.5442]
_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
[
Ce Ce0 3 0.0000 0.0000 0.0000 1
Se Se1 6 0.0000 0.0000 0.2568 1
] | 1.03 | 0.081 | 0.3203 | 0.079 |
MP | Sr2La2Cr3MoO12 | data_[Sr4La4Cr6Mo2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
La 1.1000 1.9500 1.1720
Cr 1.6600 1.4000 0.9400
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.6543]
_cell_length_b [5.6118]
_cell_length_c [9.6795]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2881]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sr2La2Cr3MoO12]
_chemical_formula_sum '[Sr4 La4 Cr6 Mo2 O24]'
_cell_volume [497.9280]
_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 0.1206 0.5000 0.8626 1
La La1 4 0.1212 0.0000 0.3798 1
Cr Cr2 4 0.2483 0.0000 0.7467 1
Cr Cr3 2 0.0000 0.5000 0.5000 1
Mo Mo4 2 0.0000 0.0000 0.0000 1
O O5 8 0.1021 0.2418 0.6390 1
O O6 8 0.1101 0.2444 0.1490 1
O O7 4 0.1529 0.0000 0.9097 1
O O8 4 0.1635 0.5000 0.4127 1
] | 1.478 | 0.001 | 0.3906 | 0.0024 |
MP | VOF3 | data_[V4O4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [7.3116]
_cell_length_b [5.3346]
_cell_length_c [8.5754]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [VOF3]
_chemical_formula_sum '[V4 O4 F12]'
_cell_volume [334.4754]
_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 4 0.0034 0.9727 0.9572 1
O O1 4 0.0232 0.1317 0.2838 1
F F2 4 0.0446 0.2742 0.5882 1
F F3 4 0.0921 0.2806 0.9446 1
F F4 4 0.2346 0.8804 0.4916 1
] | 3.259 | 0.029 | 0.568 | 0.0354 |
MP | BeTl2F4 | data_[Be4Tl8F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Tl 1.6200 1.9000 1.3325
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.7997]
_cell_length_b [5.9122]
_cell_length_c [10.7123]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BeTl2F4]
_chemical_formula_sum '[Be4 Tl8 F16]'
_cell_volume [493.9805]
_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
[
Be Be0 4 0.2297 0.2500 0.4229 1
Tl Tl1 4 0.0094 0.7500 0.3049 1
Tl Tl2 4 0.1683 0.2500 0.0830 1
F F3 8 0.1967 0.5314 0.8590 1
F F4 4 0.0293 0.2500 0.4179 1
F F5 4 0.2052 0.7500 0.0634 1
] | 4.434 | 0.0 | 0.6432 | 0.0 |
MP | Li3CrCo3O8 | data_[Li12Cr4Co12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.2600]
_cell_length_b [5.7715]
_cell_length_c [10.4001]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3517]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3CrCo3O8]
_chemical_formula_sum '[Li12 Cr4 Co12 O32]'
_cell_volume [581.0476]
_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 0.0029 0.2507 0.7511 1
Li Li1 4 0.2496 0.0000 0.7541 1
Cr Cr2 2 0.0000 0.0000 0.5000 1
Cr Cr3 2 0.0000 0.5000 0.0000 1
Co Co4 4 0.2500 0.2500 0.0000 1
Co Co5 4 0.2500 0.2500 0.5000 1
Co Co6 2 0.0000 0.0000 0.0000 1
Co Co7 2 0.0000 0.5000 0.5000 1
O O8 8 0.1123 0.2602 0.6061 1
O O9 8 0.1152 0.2426 0.1084 1
O O10 4 0.1207 0.5000 0.3882 1
O O11 4 0.1288 0.0000 0.8796 1
O O12 4 0.1302 0.5000 0.8934 1
O O13 4 0.1321 0.0000 0.3952 1
] | 0.792 | 0.119 | 0.2743 | 0.106 |
MP | RbNa11(WN3)4 | data_[Rb4Na44W16N48]
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
W 2.3600 1.3500 0.7667
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [11.7657]
_cell_length_b [12.5926]
_cell_length_c [12.2668]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [RbNa11(WN3)4]
_chemical_formula_sum '[Rb4 Na44 W16 N48]'
_cell_volume [1817.4560]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.0000 0.5000 1
Na Na1 8 0.0500 0.1220 0.7408 1
Na Na2 8 0.1172 0.2312 0.0208 1
Na Na3 8 0.1311 0.7359 0.0549 1
Na Na4 8 0.2208 0.6720 0.8108 1
Na Na5 8 0.2429 0.0940 0.3757 1
Na Na6 4 0.0000 0.0000 0.0000 1
W W7 8 0.0100 0.6361 0.2620 1
W W8 8 0.2344 0.0082 0.1168 1
N N9 8 0.0556 0.7255 0.3730 1
N N10 8 0.0675 0.2116 0.3427 1
N N11 8 0.0858 0.0197 0.1874 1
N N12 8 0.1447 0.5740 0.1993 1
N N13 8 0.2287 0.1325 0.6046 1
N N14 8 0.2287 0.0696 0.9803 1
] | 2.174 | 0.006 | 0.4737 | 0.0101 |
MP | KC(NO2)2 | data_[K8C8N16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.2195]
_cell_length_b [7.7955]
_cell_length_c [9.1505]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.3407]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KC(NO2)2]
_chemical_formula_sum '[K8 C8 N16 O32]'
_cell_volume [904.8933]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.1785 0.1548 0.7946 1
C C1 8 0.0209 0.2966 0.3323 1
N N2 8 0.0370 0.2218 0.0791 1
N N3 8 0.1158 0.3835 0.4012 1
O O4 8 0.0087 0.2237 0.9354 1
O O5 8 0.1255 0.1556 0.1505 1
O O6 8 0.1502 0.4792 0.3143 1
O O7 8 0.1653 0.3656 0.5388 1
] | 1.999 | 0.524 | 0.455 | 0.305 |
MP | KMg30MnO32 | data_[K1Mg30Mn1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
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 [8.6106]
_cell_length_b [8.6106]
_cell_length_c [8.5403]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [KMg30MnO32]
_chemical_formula_sum '[K1 Mg30 Mn1 O32]'
_cell_volume [633.1904]
_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
Mg Mg1 8 0.0000 0.2558 0.2508 1
Mg Mg2 8 0.2505 0.5000 0.2508 1
Mg Mg3 4 0.2512 0.2512 0.0000 1
Mg Mg4 4 0.2516 0.2516 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 0.2489 0.2489 0.2495 1
O O11 4 0.0000 0.2511 0.0000 1
O O12 4 0.0000 0.2733 0.5000 1
O O13 4 0.0000 0.5000 0.2444 1
O O14 4 0.2502 0.5000 0.0000 1
O O15 4 0.2541 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2208 1
O O17 2 0.5000 0.5000 0.2482 1
] | 1.894 | 0.044 | 0.4432 | 0.0492 |
MP | Ba2NiRuO6 | data_[Ba8Ni4Ru4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ni 1.9100 1.3500 0.7400
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.7827]
_cell_length_b [5.7827]
_cell_length_c [19.2976]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ba2NiRuO6]
_chemical_formula_sum '[Ba8 Ni4 Ru4 O24]'
_cell_volume [558.8529]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.3333 0.6667 0.1182 1
Ba Ba1 2 0.0000 0.0000 0.0000 1
Ba Ba2 2 0.3333 0.6667 0.7500 1
Ni Ni3 4 0.3333 0.6667 0.9439 1
Ru Ru4 4 0.0000 0.0000 0.1775 1
O O5 12 0.1668 0.3337 0.6282 1
O O6 6 0.0000 0.5000 0.0000 1
O O7 6 0.1507 0.3015 0.2500 1
] | 0.004 | 0.026 | 0.0051 | 0.0325 |
MP | SbSe(BrF2)3 | data_[Sb4Se4Br12F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Se 2.5500 1.1500 1.0133
Br 2.9600 1.1500 0.8825
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [8.5249]
_cell_length_b [9.7243]
_cell_length_c [12.8580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [SbSe(BrF2)3]
_chemical_formula_sum '[Sb4 Se4 Br12 F24]'
_cell_volume [1065.9124]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.1874 0.9600 0.3166 1
Se Se1 4 0.1357 0.5338 0.4709 1
Br Br2 4 0.1395 0.3251 0.5577 1
Br Br3 4 0.1403 0.4889 0.8695 1
Br Br4 4 0.2094 0.6840 0.6021 1
F F5 4 0.0240 0.0423 0.3967 1
F F6 4 0.0540 0.9520 0.1958 1
F F7 4 0.1138 0.7793 0.3553 1
F F8 4 0.1451 0.1200 0.7360 1
F F9 4 0.1759 0.0406 0.9363 1
F F10 4 0.2388 0.8605 0.7772 1
] | 2.6 | 0.0 | 0.5146 | 0.0 |
MP | Sr3(GaN2)2 | data_[Sr12Ga8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ga 1.8100 1.3000 0.7600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnna]
_cell_length_a [5.9925]
_cell_length_b [10.3694]
_cell_length_c [9.6233]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [52]
_chemical_formula_structural [Sr3(GaN2)2]
_chemical_formula_sum '[Sr12 Ga8 N16]'
_cell_volume [597.9727]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.1078 0.1541 0.5885 1
Sr Sr1 4 0.2500 0.0000 0.9050 1
Ga Ga2 4 0.1609 0.2500 0.2500 1
Ga Ga3 4 0.2500 0.0000 0.2304 1
N N4 8 0.0072 0.0962 0.3327 1
N N5 8 0.1221 0.6461 0.3746 1
] | 1.586 | 0.0 | 0.4052 | 0.0 |
MP | Ca3(PO4)2 | data_[Ca63P42O168]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [10.5492]
_cell_length_b [10.5492]
_cell_length_c [37.6777]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Ca3(PO4)2]
_chemical_formula_sum '[Ca63 P42 O168]'
_cell_volume [3631.2538]
_cell_formula_units_Z [21]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 9 0.0475 0.5380 0.8670 1
Ca Ca1 9 0.0545 0.5102 0.3650 1
Ca Ca2 9 0.1767 0.7905 0.6036 1
Ca Ca3 9 0.1913 0.3926 0.0001 1
Ca Ca4 9 0.1926 0.8020 0.4997 1
Ca Ca5 9 0.1934 0.4081 0.1071 1
Ca Ca6 3 0.0000 0.0000 0.0771 1
Ca Ca7 3 0.0000 0.0000 0.2653 1
Ca Ca8 3 0.0000 0.0000 0.7650 1
P P9 9 0.0138 0.5280 0.0664 1
P P10 9 0.0146 0.4876 0.5661 1
P P11 9 0.1577 0.8050 0.2983 1
P P12 9 0.1620 0.3652 0.7980 1
P P13 3 0.0000 0.0000 0.0004 1
P P14 3 0.0000 0.0000 0.4980 1
O O15 9 0.0006 0.1377 0.0165 1
O O16 9 0.0070 0.7294 0.6523 1
O O17 9 0.0096 0.2834 0.1520 1
O O18 9 0.0268 0.7867 0.8813 1
O O19 9 0.0276 0.2406 0.3824 1
O O20 9 0.0376 0.5300 0.1071 1
O O21 9 0.0413 0.5108 0.6067 1
O O22 9 0.0695 0.6884 0.0546 1
O O23 9 0.0704 0.3837 0.5536 1
O O24 9 0.0893 0.9048 0.3064 1
O O25 9 0.0977 0.9019 0.8017 1
O O26 9 0.1093 0.4274 0.3113 1
O O27 9 0.1230 0.6793 0.8115 1
O O28 9 0.1440 0.1385 0.5099 1
O O29 9 0.1448 0.7628 0.2588 1
O O30 9 0.1622 0.4178 0.7587 1
O O31 9 0.1816 0.1024 0.7230 1
O O32 9 0.1823 0.0800 0.2233 1
O O33 3 0.0000 0.0000 0.4562 1
O O34 3 0.0000 0.0000 0.9599 1
] | 5.005 | 0.003 | 0.6734 | 0.0058 |
MP | H5CSN2Cl | data_[H40C8S8N16Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P4_12_12]
_cell_length_a [7.6257]
_cell_length_b [7.6257]
_cell_length_c [18.8154]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [92]
_chemical_formula_structural [H5CSN2Cl]
_chemical_formula_sum '[H40 C8 S8 N16 Cl8]'
_cell_volume [1094.1516]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0019 0.7275 0.4664 1
H H1 8 0.0654 0.1818 0.7164 1
H H2 8 0.1013 0.3191 0.0490 1
H H3 8 0.1357 0.1390 0.3905 1
H H4 8 0.1944 0.2299 0.7927 1
C C5 8 0.1690 0.6789 0.5483 1
S S6 8 0.1311 0.3194 0.3889 1
N N7 8 0.0111 0.6954 0.5192 1
N N8 8 0.1861 0.1973 0.7398 1
Cl Cl9 8 0.1449 0.8463 0.3626 1
] | 4.399 | 0.068 | 0.6412 | 0.069 |
MP | Cu2H12C4Br3N | data_[Cu8H48C16Br12N4]
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
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [17.6281]
_cell_length_b [6.7230]
_cell_length_c [9.9837]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cu2H12C4Br3N]
_chemical_formula_sum '[Cu8 H48 C16 Br12 N4]'
_cell_volume [1183.2145]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 8 0.0688 0.5027 0.4376 1
H H1 8 0.0674 0.1167 0.0960 1
H H2 8 0.1135 0.0691 0.8068 1
H H3 8 0.1517 0.5621 0.9492 1
H H4 8 0.2012 0.1164 0.1374 1
H H5 8 0.2138 0.0697 0.8384 1
H H6 4 0.0295 0.2500 0.9538 1
H H7 4 0.2353 0.7500 0.5283 1
C C8 8 0.1574 0.0679 0.8842 1
C C9 4 0.0722 0.2500 0.0333 1
C C10 4 0.2089 0.2500 0.0761 1
Br Br11 4 0.0392 0.7500 0.6246 1
Br Br12 4 0.0933 0.7500 0.2572 1
Br Br13 4 0.1631 0.2500 0.4927 1
N N14 4 0.1491 0.2500 0.9693 1
] | 1.729 | 0.085 | 0.4235 | 0.082 |
MP | ZrCrAgS4 | data_[Zr4Cr4Ag4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Cr 1.6600 1.4000 0.9400
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.1672]
_cell_length_b [7.1696]
_cell_length_c [13.2799]
_cell_angle_alpha [89.8775]
_cell_angle_beta [89.8594]
_cell_angle_gamma [89.9316]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ZrCrAgS4]
_chemical_formula_sum '[Zr4 Cr4 Ag4 S16]'
_cell_volume [587.1899]
_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 1 0.0021 0.4818 0.2539 1
Zr Zr1 1 0.4993 0.2511 0.7505 1
Zr Zr2 1 0.4996 0.7487 0.7505 1
Zr Zr3 1 0.5023 0.7687 0.2468 1
Cr Cr4 1 0.0010 0.5000 0.7474 1
Cr Cr5 1 0.4972 0.2484 0.2494 1
Cr Cr6 1 0.9983 0.0011 0.2462 1
Cr Cr7 1 0.9992 0.9999 0.7532 1
Ag Ag8 1 0.0231 0.0046 0.4996 1
Ag Ag9 1 0.3490 0.9984 0.9960 1
Ag Ag10 1 0.6610 0.5000 0.5045 1
Ag Ag11 1 0.9799 0.4962 0.0058 1
S S12 1 0.1470 0.2497 0.8562 1
S S13 1 0.1473 0.7498 0.8560 1
S S14 1 0.1540 0.7602 0.1398 1
S S15 1 0.1808 0.2347 0.1421 1
S S16 1 0.3155 0.0144 0.3525 1
S S17 1 0.3187 0.0005 0.6428 1
S S18 1 0.3218 0.5006 0.6400 1
S S19 1 0.3482 0.4886 0.3585 1
S S20 1 0.6586 0.4897 0.1442 1
S S21 1 0.6769 0.0199 0.1428 1
S S22 1 0.6777 0.9994 0.8604 1
S S23 1 0.6820 0.4994 0.8582 1
S S24 1 0.8143 0.2331 0.3568 1
S S25 1 0.8429 0.7603 0.3586 1
S S26 1 0.8511 0.7488 0.6436 1
S S27 1 0.8512 0.2521 0.6436 1
] | 0.779 | 0.047 | 0.2715 | 0.0518 |
MP | Sr(HO)2 | data_[Sr4H8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.0266]
_cell_length_b [3.9595]
_cell_length_c [6.0793]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sr(HO)2]
_chemical_formula_sum '[Sr4 H8 O8]'
_cell_volume [241.3511]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.1590 0.2500 0.0997 1
H H1 4 0.0320 0.7500 0.3726 1
H H2 4 0.0928 0.7500 0.6867 1
O O3 4 0.1042 0.7500 0.8475 1
O O4 4 0.1292 0.7500 0.3704 1
] | 4.03 | 0.0 | 0.6196 | 0.0 |
MP | VOF2 | data_[V4O4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [5.2558]
_cell_length_b [5.0358]
_cell_length_c [7.6136]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.5661]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [VOF2]
_chemical_formula_sum '[V4 O4 F8]'
_cell_volume [201.3097]
_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 2 0.0000 0.5000 0.0000 1
V V1 2 0.5000 0.0000 0.0000 1
O O2 4 0.2147 0.2138 0.9648 1
F F3 4 0.2967 0.2958 0.5718 1
F F4 2 0.0000 0.3943 0.2500 1
F F5 2 0.5000 0.1106 0.2500 1
] | 0.256 | 0.064 | 0.1293 | 0.0659 |
MP | CsSrCl3 | data_[Cs1Sr1Cl3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sr 0.9500 2.0000 1.3200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.7294]
_cell_length_b [5.7294]
_cell_length_c [5.7294]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [CsSrCl3]
_chemical_formula_sum '[Cs1 Sr1 Cl3]'
_cell_volume [188.0720]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 1 0.5000 0.5000 0.5000 1
Sr Sr1 1 0.0000 0.0000 0.0000 1
Cl Cl2 3 0.0000 0.0000 0.5000 1
] | 4.97 | 0.015 | 0.6716 | 0.021 |
MP | FeOF | data_[Fe6O6F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [4.7732]
_cell_length_b [3.0631]
_cell_length_c [14.2512]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4848]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [FeOF]
_chemical_formula_sum '[Fe6 O6 F6]'
_cell_volume [208.2905]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.0956 0.0000 0.1688 1
Fe Fe1 2 0.4565 0.5000 0.6662 1
Fe Fe2 1 0.0000 0.0000 0.5000 1
Fe Fe3 1 0.5000 0.5000 0.0000 1
O O4 2 0.2239 0.5000 0.0969 1
O O5 2 0.2722 0.0000 0.5997 1
O O6 2 0.3536 0.0000 0.2696 1
F F7 2 0.1500 0.5000 0.7723 1
F F8 2 0.2108 0.5000 0.4351 1
F F9 2 0.2933 0.0000 0.9341 1
] | 1.041 | 0.108 | 0.3222 | 0.0985 |
MP | ZnSe | data_[Zn2Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [4.0535]
_cell_length_b [4.0535]
_cell_length_c [6.6624]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [ZnSe]
_chemical_formula_sum '[Zn2 Se2]'
_cell_volume [94.8044]
_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
[
Zn Zn0 2 0.3333 0.6667 0.0006 1
Se Se1 2 0.3333 0.6667 0.3744 1
] | 1.2 | 0.004 | 0.3491 | 0.0073 |
MP | Na3Tb(PO4)2 | data_[Na24Tb8P16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Tb 1.1000 1.7500 0.9815
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [13.9736]
_cell_length_b [5.3399]
_cell_length_c [18.5997]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Na3Tb(PO4)2]
_chemical_formula_sum '[Na24 Tb8 P16 O64]'
_cell_volume [1387.8748]
_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 0.0310 0.4626 0.3882 1
Na Na1 4 0.0476 0.0082 0.1494 1
Na Na2 4 0.1116 0.4999 0.0493 1
Na Na3 4 0.1390 0.0034 0.3278 1
Na Na4 4 0.2030 0.5199 0.2291 1
Na Na5 4 0.2175 0.9919 0.9916 1
Tb Tb6 4 0.1113 0.0701 0.8041 1
Tb Tb7 4 0.1385 0.4459 0.5729 1
P P8 4 0.0244 0.9706 0.4806 1
P P9 4 0.0260 0.5190 0.7249 1
P P10 4 0.2234 0.9935 0.6527 1
P P11 4 0.2270 0.5379 0.8965 1
O O12 4 0.0005 0.2292 0.2617 1
O O13 4 0.0022 0.9947 0.3987 1
O O14 4 0.0027 0.4723 0.1439 1
O O15 4 0.0283 0.6990 0.2631 1
O O16 4 0.0408 0.6880 0.5000 1
O O17 4 0.0575 0.9199 0.0265 1
O O18 4 0.1151 0.0473 0.6476 1
O O19 4 0.1183 0.1225 0.4940 1
O O20 4 0.1330 0.3845 0.8857 1
O O21 4 0.1342 0.4639 0.7312 1
O O22 4 0.1918 0.4263 0.3509 1
O O23 4 0.2091 0.8186 0.8748 1
O O24 4 0.2233 0.2086 0.1119 1
O O25 4 0.2461 0.9917 0.2332 1
O O26 4 0.2497 0.7389 0.1177 1
O O27 4 0.2498 0.5329 0.4787 1
] | 4.954 | 0.0 | 0.6708 | 0.0 |
MP | CsMg30FeO32 | data_[Cs1Mg30Fe1O32]
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
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.6751]
_cell_length_b [8.6751]
_cell_length_c [8.6590]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CsMg30FeO32]
_chemical_formula_sum '[Cs1 Mg30 Fe1 O32]'
_cell_volume [651.6554]
_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 0.2588 0.2488 1
Mg Mg2 8 0.2511 0.5000 0.2502 1
Mg Mg3 4 0.2514 0.2514 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
Fe Fe9 1 0.0000 0.0000 0.0000 1
O O10 8 0.2490 0.2490 0.2495 1
O O11 4 0.0000 0.2513 0.0000 1
O O12 4 0.0000 0.2852 0.5000 1
O O13 4 0.0000 0.5000 0.2412 1
O O14 4 0.2509 0.5000 0.0000 1
O O15 4 0.2573 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2136 1
O O17 2 0.5000 0.5000 0.2469 1
] | 2.029 | 0.12 | 0.4583 | 0.1067 |
MP | PtSe2 | data_[Pt1Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pt 2.2800 1.3500 0.8050
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.7610]
_cell_length_b [3.7610]
_cell_length_c [6.1180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [PtSe2]
_chemical_formula_sum '[Pt1 Se2]'
_cell_volume [74.9463]
_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
[
Pt Pt0 1 0.0000 0.0000 0.0000 1
Se Se1 2 0.3333 0.6667 0.2136 1
] | 0.619 | 0.0 | 0.2354 | 0.0 |
MP | MnOF | data_[Mn4O4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [6.2302]
_cell_length_b [7.3699]
_cell_length_c [3.0405]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [MnOF]
_chemical_formula_sum '[Mn4 O4 F4]'
_cell_volume [139.6053]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0000 0.0000 0.0000 1
Mn Mn1 2 0.0000 0.5000 0.5000 1
O O2 4 0.1967 0.0000 0.5000 1
F F3 4 0.0000 0.3135 0.0000 1
] | 0.008 | 0.029 | 0.0088 | 0.0354 |
MP | AgCNO | data_[Ag18C18N18O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [16.2543]
_cell_length_b [16.2543]
_cell_length_c [5.7999]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [AgCNO]
_chemical_formula_sum '[Ag18 C18 N18 O18]'
_cell_volume [1327.0611]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 18 0.0563 0.8574 0.0067 1
C C1 18 0.0510 0.2130 0.2504 1
N N2 18 0.0574 0.2450 0.4381 1
O O3 18 0.0551 0.4524 0.2997 1
] | 2.816 | 0.735 | 0.5333 | 0.378 |
MP | Mn2Cr3O12 | data_[Mn8Cr12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [12.3650]
_cell_length_b [9.0507]
_cell_length_c [9.1908]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Mn2Cr3O12]
_chemical_formula_sum '[Mn8 Cr12 O48]'
_cell_volume [1028.5671]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 8 0.1194 0.2485 0.9692 1
Cr Cr1 8 0.1464 0.0983 0.6014 1
Cr Cr2 4 0.0000 0.4729 0.2500 1
O O3 8 0.0204 0.1486 0.5597 1
O O4 8 0.0703 0.4218 0.8673 1
O O5 8 0.0848 0.3660 0.1614 1
O O6 8 0.1615 0.0872 0.0933 1
O O7 8 0.1749 0.1496 0.7676 1
O O8 8 0.2302 0.1764 0.4816 1
] | 0.686 | 0.036 | 0.2511 | 0.042 |
MP | ScBrO | data_[Sc2Br2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [3.5764]
_cell_length_b [3.9845]
_cell_length_c [8.9839]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [ScBrO]
_chemical_formula_sum '[Sc2 Br2 O2]'
_cell_volume [128.0197]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 2 0.0000 0.5000 0.1037 1
Br Br1 2 0.0000 0.0000 0.6745 1
O O2 2 0.0000 0.0000 0.0306 1
] | 3.236 | 0.0 | 0.5663 | 0.0 |
MP | Ga2P3H11O13 | data_[Ga4P6H22O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
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]
_cell_length_a [7.7761]
_cell_length_b [10.1451]
_cell_length_c [8.1874]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.4134]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Ga2P3H11O13]
_chemical_formula_sum '[Ga4 P6 H22 O26]'
_cell_volume [601.3125]
_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
[
Ga Ga0 2 0.0652 0.8495 0.0251 1
Ga Ga1 2 0.4108 0.0777 0.6240 1
P P2 2 0.2228 0.1300 0.9212 1
P P3 2 0.2506 0.5753 0.9932 1
P P4 2 0.4572 0.8770 0.3445 1
H H5 2 0.0421 0.1135 0.4612 1
H H6 2 0.1108 0.6886 0.3671 1
H H7 2 0.1124 0.0293 0.3319 1
H H8 2 0.1648 0.2684 0.3032 1
H H9 2 0.2367 0.4074 0.2462 1
H H10 2 0.2625 0.6109 0.5140 1
H H11 2 0.2677 0.8200 0.6014 1
H H12 2 0.2803 0.8971 0.7765 1
H H13 2 0.3457 0.1787 0.0829 1
H H14 2 0.3797 0.5437 0.9155 1
H H15 2 0.4733 0.3918 0.7900 1
O O16 2 0.0405 0.2055 0.8777 1
O O17 2 0.0837 0.4834 0.9094 1
O O18 2 0.1333 0.3434 0.2217 1
O O19 2 0.1493 0.0993 0.4228 1
O O20 2 0.1555 0.6693 0.4946 1
O O21 2 0.2015 0.9802 0.9370 1
O O22 2 0.2061 0.7208 0.9460 1
O O23 2 0.2452 0.8691 0.2649 1
O O24 2 0.3105 0.1584 0.7846 1
O O25 2 0.3314 0.8935 0.6818 1
O O26 2 0.3424 0.5476 0.1923 1
O O27 2 0.4560 0.2528 0.5506 1
O O28 2 0.4831 0.5022 0.5400 1
] | 5.304 | 0.026 | 0.6879 | 0.0325 |
MP | LiCuF4 | data_[Li2Cu2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.6274]
_cell_length_b [4.9919]
_cell_length_c [5.8610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.3564]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiCuF4]
_chemical_formula_sum '[Li2 Cu2 F8]'
_cell_volume [143.4993]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.5000 0.0000 0.5000 1
Cu Cu1 2 0.0000 0.0000 0.0000 1
F F2 4 0.1464 0.6881 0.8027 1
F F3 4 0.3253 0.1698 0.1326 1
] | 0.783 | 0.0 | 0.2724 | 0.0 |
MP | Fe7O8 | data_[Fe14O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.0870]
_cell_length_b [6.1634]
_cell_length_c [10.7315]
_cell_angle_alpha [73.7877]
_cell_angle_beta [73.6388]
_cell_angle_gamma [60.6567]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Fe7O8]
_chemical_formula_sum '[Fe14 O16]'
_cell_volume [331.9156]
_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 0.2417 0.7513 0.7518 1
Fe Fe1 2 0.2490 0.7423 0.2500 1
Fe Fe2 2 0.2602 0.2439 0.7484 1
Fe Fe3 1 0.0000 0.0000 0.0000 1
Fe Fe4 1 0.0000 0.0000 0.5000 1
Fe Fe5 1 0.0000 0.5000 0.0000 1
Fe Fe6 1 0.0000 0.5000 0.5000 1
Fe Fe7 1 0.5000 0.0000 0.0000 1
Fe Fe8 1 0.5000 0.0000 0.5000 1
Fe Fe9 1 0.5000 0.5000 0.0000 1
Fe Fe10 1 0.5000 0.5000 0.5000 1
O O11 2 0.1145 0.6558 0.1191 1
O O12 2 0.1213 0.1453 0.6176 1
O O13 2 0.1349 0.1205 0.1085 1
O O14 2 0.1457 0.6142 0.6162 1
O O15 2 0.3544 0.8803 0.8840 1
O O16 2 0.3711 0.3731 0.3922 1
O O17 2 0.3762 0.8411 0.3798 1
O O18 2 0.3830 0.3542 0.8812 1
] | 1.072 | 0.063 | 0.3277 | 0.0651 |
MP | Li2VNiO4 | data_[Li6V3Ni3O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1363]
_cell_length_b [5.8772]
_cell_length_c [7.7871]
_cell_angle_alpha [79.2667]
_cell_angle_beta [71.0057]
_cell_angle_gamma [89.8387]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2VNiO4]
_chemical_formula_sum '[Li6 V3 Ni3 O12]'
_cell_volume [217.9577]
_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 2 0.1646 0.4144 0.3334 1
Li Li1 2 0.1688 0.9232 0.3317 1
Li Li2 2 0.4974 0.7593 0.9971 1
V V3 2 0.3345 0.3238 0.6646 1
V V4 1 0.0000 0.5000 0.0000 1
Ni Ni5 2 0.3341 0.8331 0.6670 1
Ni Ni6 1 0.0000 0.0000 0.0000 1
O O7 2 0.0608 0.6991 0.1677 1
O O8 2 0.0730 0.2321 0.1550 1
O O9 2 0.2540 0.1392 0.5116 1
O O10 2 0.2736 0.6149 0.4977 1
O O11 2 0.3941 0.5257 0.8283 1
O O12 2 0.4102 0.0521 0.8255 1
] | 1.513 | 0.045 | 0.3954 | 0.0501 |
MP | LiMnF4 | data_[Li4Mn4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [9.6504]
_cell_length_b [5.1944]
_cell_length_c [5.7565]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [LiMnF4]
_chemical_formula_sum '[Li4 Mn4 F16]'
_cell_volume [288.5579]
_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 0.0103 0.9953 0.5129 1
Mn Mn1 4 0.1488 0.5351 0.1679 1
F F2 4 0.0111 0.2866 0.7710 1
F F3 4 0.0597 0.2328 0.2609 1
F F4 4 0.1978 0.8354 0.0168 1
F F5 4 0.2057 0.8585 0.5336 1
] | 2.901 | 0.098 | 0.5403 | 0.0914 |
MP | Bi4Se3N2 | data_[Bi16Se12N8]
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
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.1807]
_cell_length_b [11.1525]
_cell_length_c [11.0899]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Bi4Se3N2]
_chemical_formula_sum '[Bi16 Se12 N8]'
_cell_volume [888.1130]
_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 8 0.1775 0.0558 0.4019 1
Bi Bi1 4 0.0901 0.2500 0.6838 1
Bi Bi2 4 0.2393 0.2500 0.0355 1
Se Se3 8 0.1070 0.5650 0.1386 1
Se Se4 4 0.0472 0.7500 0.7355 1
N N5 8 0.0503 0.6218 0.4561 1
] | 0.565 | 0.208 | 0.222 | 0.1606 |
MP | LiNiOF2 | data_[Li4Ni4O4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
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 [4.9597]
_cell_length_b [4.9100]
_cell_length_c [9.3577]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0939]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiNiOF2]
_chemical_formula_sum '[Li4 Ni4 O4 F8]'
_cell_volume [197.1612]
_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 0.2769 0.0318 0.2438 1
Ni Ni1 2 0.0000 0.0000 0.5000 1
Ni Ni2 2 0.5000 0.0000 0.0000 1
O O3 4 0.0617 0.1019 0.9629 1
F F4 4 0.2705 0.6434 0.9167 1
F F5 4 0.3553 0.0847 0.7549 1
] | 2.711 | 0.109 | 0.5244 | 0.0992 |
MP | CoSbO4 | data_[Co4Sb4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.7270]
_cell_length_b [6.2920]
_cell_length_c [8.3115]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [CoSbO4]
_chemical_formula_sum '[Co4 Sb4 O16]'
_cell_volume [299.5005]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.2500 0.2500 0.7500 1
Sb Sb1 4 0.0000 0.0000 0.0000 1
O O2 8 0.0000 0.0440 0.7611 1
O O3 8 0.2348 0.2500 0.9856 1
] | 2.114 | 0.088 | 0.4675 | 0.0842 |
MP | AgBi3PbS6 | data_[Ag4Bi12Pb4S24]
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
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.1202]
_cell_length_b [13.7274]
_cell_length_c [20.0009]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [AgBi3PbS6]
_chemical_formula_sum '[Ag4 Bi12 Pb4 S24]'
_cell_volume [1131.2426]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.0000 0.0608 0.3598 1
Bi Bi1 4 0.0000 0.0998 0.1412 1
Bi Bi2 4 0.0000 0.3559 0.4452 1
Bi Bi3 4 0.0000 0.3698 0.0433 1
Pb Pb4 4 0.0000 0.1766 0.7568 1
S S5 4 0.0000 0.0159 0.4931 1
S S6 4 0.0000 0.1752 0.2598 1
S S7 4 0.0000 0.2609 0.9103 1
S S8 4 0.0000 0.2617 0.5949 1
S S9 4 0.0000 0.4439 0.3323 1
S S10 4 0.0000 0.4642 0.1633 1
] | 0.31 | 0.02 | 0.1481 | 0.0264 |
MP | Ca5V3O12F | data_[Ca10V6O24F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
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 [P-1]
_cell_length_a [7.0266]
_cell_length_b [9.8601]
_cell_length_c [9.8777]
_cell_angle_alpha [119.8672]
_cell_angle_beta [90.6810]
_cell_angle_gamma [90.2010]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca5V3O12F]
_chemical_formula_sum '[Ca10 V6 O24 F2]'
_cell_volume [593.3886]
_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 0.0027 0.6645 0.3150 1
Ca Ca1 2 0.2439 0.2340 0.9955 1
Ca Ca2 2 0.2488 0.7557 0.7614 1
Ca Ca3 2 0.2569 0.0044 0.2447 1
Ca Ca4 2 0.4974 0.6647 0.3462 1
V V5 2 0.2420 0.0258 0.6304 1
V V6 2 0.2449 0.3709 0.3979 1
V V7 2 0.2637 0.6011 0.9727 1
O O8 2 0.0434 0.0996 0.7477 1
O O9 2 0.0596 0.6576 0.9152 1
O O10 2 0.0682 0.2300 0.3077 1
O O11 2 0.2230 0.4700 0.6023 1
O O12 2 0.2304 0.8250 0.5080 1
O O13 2 0.2475 0.4931 0.3189 1
O O14 2 0.2649 0.3954 0.8707 1
O O15 2 0.2661 0.1294 0.5292 1
O O16 2 0.2702 0.6844 0.1744 1
O O17 2 0.4268 0.0707 0.7636 1
O O18 2 0.4479 0.6686 0.9057 1
O O19 2 0.4535 0.2650 0.3588 1
F F20 2 0.2491 0.9955 0.0007 1
] | 3.869 | 0.0 | 0.6096 | 0.0 |
MP | Li4Zr3O8 | data_[Li8Zr6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [5.4653]
_cell_length_b [6.2076]
_cell_length_c [10.1981]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.7435]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Li4Zr3O8]
_chemical_formula_sum '[Li8 Zr6 O16]'
_cell_volume [340.9919]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2567 0.3727 0.4924 1
Li Li1 2 0.0000 0.1229 0.2500 1
Li Li2 2 0.5000 0.1425 0.7500 1
Zr Zr3 4 0.2653 0.1387 0.0199 1
Zr Zr4 2 0.0000 0.3969 0.7500 1
O O5 4 0.1016 0.3732 0.1246 1
O O6 4 0.1091 0.1243 0.6215 1
O O7 4 0.3417 0.3582 0.8794 1
O O8 4 0.3776 0.1046 0.3892 1
] | 3.784 | 0.045 | 0.6042 | 0.0501 |
MP | CaLaAl3O7 | data_[Ca4La4Al12O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
La 1.1000 1.9500 1.1720
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmm2]
_cell_length_a [10.9909]
_cell_length_b [11.2381]
_cell_length_c [5.1952]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [CaLaAl3O7]
_chemical_formula_sum '[Ca4 La4 Al12 O28]'
_cell_volume [641.6920]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.1598 0.5000 0.5146 1
La La1 4 0.0000 0.1652 0.4921 1
Al Al2 4 0.0000 0.3603 0.0423 1
Al Al3 4 0.1467 0.0000 0.9586 1
Al Al4 4 0.2500 0.2500 0.9952 1
O O5 8 0.1242 0.2860 0.1933 1
O O6 8 0.2120 0.1252 0.8025 1
O O7 4 0.0000 0.3575 0.7067 1
O O8 4 0.1393 0.0000 0.2950 1
O O9 2 0.0000 0.0000 0.8170 1
O O10 2 0.0000 0.5000 0.1907 1
] | 4.393 | 0.002 | 0.6409 | 0.0042 |
MP | LiMn2(PO3)5 | data_[Li2Mn4P10O30]
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 [Pc]
_cell_length_a [5.3442]
_cell_length_b [9.0390]
_cell_length_c [13.3913]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.5598]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [LiMn2(PO3)5]
_chemical_formula_sum '[Li2 Mn4 P10 O30]'
_cell_volume [601.6201]
_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 0.0844 0.0134 0.0293 1
Mn Mn1 2 0.0420 0.3113 0.9246 1
Mn Mn2 2 0.9542 0.3077 0.5727 1
P P3 2 0.0042 0.0234 0.7505 1
P P4 2 0.3369 0.1912 0.4210 1
P P5 2 0.4558 0.4830 0.3531 1
P P6 2 0.5413 0.4816 0.1459 1
P P7 2 0.6636 0.1873 0.0804 1
O O8 2 0.0899 0.0997 0.6682 1
O O9 2 0.1558 0.1733 0.4834 1
O O10 2 0.2443 0.0905 0.3145 1
O O11 2 0.2650 0.4897 0.0576 1
O O12 2 0.2712 0.3548 0.3712 1
O O13 2 0.2818 0.3810 0.8286 1
O O14 2 0.3653 0.1645 0.0255 1
O O15 2 0.4962 0.4163 0.2492 1
O O16 2 0.6336 0.1710 0.4771 1
O O17 2 0.7182 0.3834 0.6710 1
O O18 2 0.7235 0.3517 0.1284 1
O O19 2 0.7339 0.4916 0.4405 1
O O20 2 0.7565 0.0880 0.1876 1
O O21 2 0.8434 0.1714 0.0172 1
O O22 2 0.9232 0.1115 0.8282 1
] | 4.428 | 0.038 | 0.6428 | 0.0438 |
MP | K2NaGaF6 | data_[K8Na4Ga4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Ga 1.8100 1.3000 0.7600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.4046]
_cell_length_b [8.4046]
_cell_length_c [8.4046]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2NaGaF6]
_chemical_formula_sum '[K8 Na4 Ga4 F24]'
_cell_volume [593.6694]
_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 0.2500 0.2500 0.2500 1
Na Na1 4 0.0000 0.0000 0.5000 1
Ga Ga2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2293 1
] | 5.952 | 0.0 | 0.717 | 0.0 |
MP | SnSe | data_[Sn2Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.3219]
_cell_length_b [4.3219]
_cell_length_c [12.0826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [SnSe]
_chemical_formula_sum '[Sn2 Se2]'
_cell_volume [225.6921]
_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 0.6138 1
Se Se1 2 0.0000 0.5000 0.3888 1
] | 0.856 | 0.088 | 0.2874 | 0.0842 |
MP | Fe3(OF2)2 | data_[Fe12O8F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.0204]
_cell_length_b [7.0401]
_cell_length_c [7.2434]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.9303]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Fe3(OF2)2]
_chemical_formula_sum '[Fe12 O8 F16]'
_cell_volume [426.6995]
_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
[
Fe Fe0 4 0.1474 0.5000 0.6723 1
Fe Fe1 4 0.1681 0.5000 0.1617 1
Fe Fe2 2 0.0000 0.0000 0.0000 1
Fe Fe3 2 0.0000 0.0000 0.5000 1
O O4 4 0.0756 0.5000 0.3735 1
O O5 4 0.2268 0.0000 0.0363 1
F F6 8 0.1657 0.2039 0.6709 1
F F7 4 0.0000 0.2929 0.0000 1
F F8 4 0.1045 0.0000 0.3003 1
] | 0.269 | 0.115 | 0.134 | 0.1033 |
MP | Ti2Fe4O9 | data_[Ti4Fe8O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.5185]
_cell_length_b [7.5992]
_cell_length_c [8.8884]
_cell_angle_alpha [113.3127]
_cell_angle_beta [105.1161]
_cell_angle_gamma [95.8515]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ti2Fe4O9]
_chemical_formula_sum '[Ti4 Fe8 O18]'
_cell_volume [321.5028]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 1 0.2984 0.3621 0.0067 1
Ti Ti1 1 0.3004 0.8669 0.0041 1
Ti Ti2 1 0.6138 0.1785 0.6615 1
Ti Ti3 1 0.9716 0.5217 0.3362 1
Fe Fe4 1 0.0278 0.9775 0.6644 1
Fe Fe5 1 0.0426 0.4761 0.6680 1
Fe Fe6 1 0.3643 0.8195 0.3353 1
Fe Fe7 1 0.3840 0.3157 0.3376 1
Fe Fe8 1 0.6188 0.6835 0.6610 1
Fe Fe9 1 0.7135 0.6449 0.9991 1
Fe Fe10 1 0.7166 0.1411 0.0008 1
Fe Fe11 1 0.9512 0.0170 0.3297 1
O O12 1 0.0506 0.2909 0.7815 1
O O13 1 0.0573 0.3276 0.4338 1
O O14 1 0.0837 0.3315 0.1272 1
O O15 1 0.2623 0.0049 0.2172 1
O O16 1 0.2782 0.0422 0.9016 1
O O17 1 0.2785 0.0313 0.5518 1
O O18 1 0.3627 0.6284 0.4432 1
O O19 1 0.3905 0.6316 0.0908 1
O O20 1 0.3954 0.6486 0.7941 1
O O21 1 0.5961 0.3493 0.8862 1
O O22 1 0.6192 0.3646 0.2002 1
O O23 1 0.6438 0.3778 0.5843 1
O O24 1 0.6788 0.9293 0.0899 1
O O25 1 0.7285 0.9760 0.7585 1
O O26 1 0.7367 0.9953 0.4778 1
O O27 1 0.9261 0.6797 0.5548 1
O O28 1 0.9515 0.6922 0.8742 1
O O29 1 0.9570 0.6943 0.2282 1
] | 0.94 | 0.061 | 0.3038 | 0.0635 |
MP | NaHfMg30O31 | data_[Na1Hf1Mg30O31]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Hf 1.3000 1.5500 0.8500
Mg 1.3100 1.5000 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [8.5845]
_cell_length_b [8.5953]
_cell_length_c [8.5620]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [NaHfMg30O31]
_chemical_formula_sum '[Na1 Hf1 Mg30 O31]'
_cell_volume [631.7560]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.0000 0.0000 0.0001 1
Hf Hf1 1 0.5000 0.0000 0.9867 1
Mg Mg2 4 0.2435 0.2555 1.0000 1
Mg Mg3 4 0.2487 0.2507 0.5002 1
Mg Mg4 2 0.0000 0.2493 0.2494 1
Mg Mg5 2 0.0000 0.2500 0.7506 1
Mg Mg6 2 0.2421 0.0000 0.7443 1
Mg Mg7 2 0.2446 0.0000 0.2541 1
Mg Mg8 2 0.2479 0.5000 0.7493 1
Mg Mg9 2 0.2488 0.5000 0.2507 1
Mg Mg10 2 0.5000 0.2528 0.2530 1
Mg Mg11 2 0.5000 0.2548 0.7478 1
Mg Mg12 1 0.0000 0.0000 0.4997 1
Mg Mg13 1 0.0000 0.5000 0.5000 1
Mg Mg14 1 0.0000 0.5000 0.9999 1
Mg Mg15 1 0.5000 0.0000 0.4998 1
Mg Mg16 1 0.5000 0.5000 0.0015 1
Mg Mg17 1 0.5000 0.5000 0.4997 1
O O18 4 0.2479 0.2516 0.7505 1
O O19 4 0.2501 0.2489 0.2494 1
O O20 2 0.0000 0.2518 0.4996 1
O O21 2 0.0000 0.2629 0.0003 1
O O22 2 0.2511 0.5000 0.4997 1
O O23 2 0.2526 0.5000 0.0002 1
O O24 2 0.2530 0.0000 0.5000 1
O O25 2 0.2620 0.0000 0.9998 1
O O26 2 0.5000 0.2506 0.4996 1
O O27 2 0.5000 0.2560 0.0063 1
O O28 1 0.0000 0.0000 0.2628 1
O O29 1 0.0000 0.0000 0.7370 1
O O30 1 0.0000 0.5000 0.2520 1
O O31 1 0.0000 0.5000 0.7480 1
O O32 1 0.5000 0.0000 0.2507 1
O O33 1 0.5000 0.5000 0.2519 1
O O34 1 0.5000 0.5000 0.7502 1
] | 0.546 | 0.058 | 0.2172 | 0.061 |
MP | NaSbWO6 | data_[Na4Sb4W4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sb 2.0500 1.4500 0.8300
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.2710]
_cell_length_b [7.4310]
_cell_length_c [10.4046]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [NaSbWO6]
_chemical_formula_sum '[Na4 Sb4 W4 O24]'
_cell_volume [562.1628]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.5000 1
Sb Sb1 4 0.2500 0.2500 0.7500 1
W W2 4 0.0000 0.0000 0.0000 1
O O3 16 0.1923 0.0568 0.8775 1
O O4 4 0.0000 0.2500 0.0544 1
O O5 4 0.0000 0.2500 0.6694 1
] | 2.799 | 0.014 | 0.5319 | 0.0199 |
MP | Sr2CoMoO6 | data_[Sr4Co2Mo2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Co 1.8800 1.3500 0.7683
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.4803]
_cell_length_b [5.4803]
_cell_length_c [8.3303]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Sr2CoMoO6]
_chemical_formula_sum '[Sr4 Co2 Mo2 O12]'
_cell_volume [250.1921]
_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 0.0000 0.5000 0.2500 1
Co Co1 2 0.0000 0.0000 0.0000 1
Mo Mo2 2 0.0000 0.0000 0.5000 1
O O3 8 0.2498 0.2498 0.5000 1
O O4 4 0.0000 0.0000 0.2657 1
] | 0.5 | 0.028 | 0.205 | 0.0345 |
MP | Ba2Si5N8 | data_[Ba4Si10N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [5.8292]
_cell_length_b [7.0238]
_cell_length_c [9.4642]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Ba2Si5N8]
_chemical_formula_sum '[Ba4 Si10 N16]'
_cell_volume [387.4964]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.8556 0.0004 1
Ba Ba1 2 0.0000 0.8790 0.6314 1
Si Si2 4 0.2494 0.3357 0.8209 1
Si Si3 2 0.0000 0.0525 0.3225 1
Si Si4 2 0.0000 0.3997 0.1036 1
Si Si5 2 0.0000 0.4192 0.5393 1
N N6 4 0.2383 0.9056 0.3304 1
N N7 4 0.2467 0.4460 0.9933 1
N N8 2 0.0000 0.1757 0.1650 1
N N9 2 0.0000 0.1984 0.4707 1
N N10 2 0.0000 0.4179 0.7295 1
N N11 2 0.0000 0.5763 0.2355 1
] | 2.882 | 0.0 | 0.5387 | 0.0 |
MP | Ba2ZnSe3 | data_[Ba8Zn4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zn 1.6500 1.3500 0.8800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.2512]
_cell_length_b [4.4719]
_cell_length_c [17.9152]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba2ZnSe3]
_chemical_formula_sum '[Ba8 Zn4 Se12]'
_cell_volume [741.1557]
_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 0.0810 0.7500 0.2128 1
Ba Ba1 4 0.2495 0.7500 0.9569 1
Zn Zn2 4 0.1362 0.7500 0.6354 1
Se Se3 4 0.0046 0.2500 0.6012 1
Se Se4 4 0.1252 0.2500 0.0712 1
Se Se5 4 0.1823 0.7500 0.7729 1
] | 1.621 | 0.005 | 0.4098 | 0.0088 |
MP | MnOF | data_[Mn4O4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_12_12]
_cell_length_a [4.6468]
_cell_length_b [4.6468]
_cell_length_c [6.2749]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [92]
_chemical_formula_structural [MnOF]
_chemical_formula_sum '[Mn4 O4 F4]'
_cell_volume [135.4915]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0282 0.9718 0.2500 1
O O1 4 0.1760 0.1760 0.0000 1
F F2 4 0.2248 0.2248 0.5000 1
] | 0.16 | 0.037 | 0.0918 | 0.0429 |
MP | KCu4AsS4 | data_[K2Cu8As2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cu 1.9000 1.3500 0.8200
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.5850]
_cell_length_b [6.4186]
_cell_length_c [9.6035]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2006]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [KCu4AsS4]
_chemical_formula_sum '[K2 Cu8 As2 S8]'
_cell_volume [395.1802]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.3236 0.5231 0.8633 1
Cu Cu1 2 0.0203 0.6740 0.4853 1
Cu Cu2 2 0.0760 0.4060 0.1245 1
Cu Cu3 2 0.2936 0.3830 0.4430 1
Cu Cu4 2 0.3631 0.0335 0.6092 1
As As5 2 0.2008 0.8853 0.2534 1
S S6 2 0.0626 0.9050 0.6600 1
S S7 2 0.1604 0.0855 0.0498 1
S S8 2 0.3851 0.6148 0.1926 1
S S9 2 0.4662 0.0819 0.3982 1
] | 1.288 | 0.002 | 0.3629 | 0.0042 |
MP | La3H15I10O37 | data_[La12H60I40O148]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
H 2.2000 0.2500 0.0000
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Aea2]
_cell_length_a [13.2999]
_cell_length_b [21.8084]
_cell_length_c [12.4228]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [41]
_chemical_formula_structural [La3H15I10O37]
_chemical_formula_sum '[La12 H60 I40 O148]'
_cell_volume [3603.2174]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 8 0.1630 0.2380 0.7237 1
La La1 4 0.0000 0.0000 0.0094 1
H H2 8 0.0236 0.1321 0.6267 1
H H3 8 0.0473 0.3815 0.3531 1
H H4 8 0.0687 0.0317 0.3973 1
H H5 8 0.1079 0.4866 0.1489 1
H H6 8 0.1203 0.0925 0.6405 1
H H7 8 0.1434 0.4252 0.3483 1
H H8 8 0.1783 0.0129 0.5619 1
H H9 4 0.0000 0.0000 0.2879 1
I I10 8 0.0795 0.2381 0.3923 1
I I11 8 0.0870 0.1770 0.0941 1
I I12 8 0.1209 0.4107 0.7508 1
I I13 8 0.1926 0.3442 0.0041 1
I I14 8 0.2480 0.0755 0.8419 1
O O15 8 0.0123 0.2023 0.8566 1
O O16 8 0.0165 0.2061 0.2121 1
O O17 8 0.0292 0.1003 0.0976 1
O O18 8 0.0712 0.4236 0.3676 1
O O19 8 0.0904 0.2600 0.5356 1
O O20 8 0.0916 0.1342 0.6573 1
O O21 8 0.1024 0.3947 0.0669 1
O O22 8 0.1121 0.3177 0.8892 1
O O23 8 0.1190 0.4796 0.6642 1
O O24 8 0.1351 0.0673 0.4236 1
O O25 8 0.1553 0.0200 0.6355 1
O O26 8 0.1586 0.0383 0.9307 1
O O27 8 0.1832 0.2735 0.0867 1
O O28 8 0.1880 0.3534 0.6699 1
O O29 8 0.1933 0.2756 0.3407 1
O O30 8 0.2027 0.1584 0.1678 1
O O31 8 0.2215 0.1548 0.8789 1
O O32 8 0.2216 0.4364 0.8416 1
O O33 4 0.0000 0.0000 0.3667 1
] | 3.382 | 0.027 | 0.5769 | 0.0335 |
MP | Cs3Tl2Br9 | data_[Cs3Tl2Br9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Tl 1.6200 1.9000 1.3325
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [8.0416]
_cell_length_b [8.0416]
_cell_length_c [9.8416]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Cs3Tl2Br9]
_chemical_formula_sum '[Cs3 Tl2 Br9]'
_cell_volume [551.1624]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.3333 0.6667 0.6638 1
Cs Cs1 1 0.0000 0.0000 0.0000 1
Tl Tl2 2 0.3333 0.6667 0.1884 1
Br Br3 6 0.1661 0.3322 0.3258 1
Br Br4 3 0.0000 0.5000 0.0000 1
] | 0.211 | 0.019 | 0.1125 | 0.0254 |
MP | Co2OF3 | data_[Co8O4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [6.4749]
_cell_length_b [6.8496]
_cell_length_c [6.2036]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2099]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Co2OF3]
_chemical_formula_sum '[Co8 O4 F12]'
_cell_volume [275.0675]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.0008 0.5000 0.2495 1
Co Co1 2 0.0074 0.5000 0.7540 1
Co Co2 2 0.0398 0.0000 0.5029 1
Co Co3 2 0.4717 0.5000 0.9974 1
O O4 2 0.1740 0.5000 0.9837 1
O O5 2 0.3134 0.0000 0.5174 1
F F6 4 0.4968 0.3042 0.7396 1
F F7 4 0.4982 0.3066 0.2581 1
F F8 2 0.2193 0.5000 0.5028 1
F F9 2 0.2834 0.0000 0.9968 1
] | 0.077 | 0.066 | 0.0527 | 0.0675 |
MP | BH4N | data_[B12H48N12]
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
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [4.4855]
_cell_length_b [12.4046]
_cell_length_c [11.3244]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [BH4N]
_chemical_formula_sum '[B12 H48 N12]'
_cell_volume [630.1036]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 8 0.1490 0.5723 0.6319 1
B B1 4 0.1455 0.1150 0.2500 1
H H2 8 0.1232 0.0749 0.6274 1
H H3 8 0.1693 0.0873 0.0633 1
H H4 8 0.2624 0.6169 0.5467 1
H H5 8 0.4786 0.0551 0.1289 1
H H6 4 0.1270 0.6192 0.2500 1
H H7 4 0.1668 0.7061 0.7500 1
H H8 4 0.2570 0.2049 0.2500 1
H H9 4 0.4793 0.6399 0.7500 1
N N10 8 0.2509 0.0499 0.1375 1
N N11 4 0.2519 0.6291 0.7500 1
] | 5.947 | 0.043 | 0.7168 | 0.0483 |
MP | BaCeO3 | data_[Ba4Ce4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ce 1.1200 1.8500 1.0800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.3036]
_cell_length_b [8.8850]
_cell_length_c [6.2869]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaCeO3]
_chemical_formula_sum '[Ba4 Ce4 O12]'
_cell_volume [352.1135]
_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 0.0234 0.7500 0.5061 1
Ce Ce1 4 0.0000 0.0000 0.0000 1
O O2 8 0.2214 0.0407 0.2777 1
O O3 4 0.0179 0.2500 0.9243 1
] | 2.221 | 0.0 | 0.4786 | 0.0 |
MP | TeCF3 | data_[Te8C8F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
C 2.5500 0.7000 0.3000
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0346]
_cell_length_b [11.7949]
_cell_length_c [10.4483]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.8525]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TeCF3]
_chemical_formula_sum '[Te8 C8 F24]'
_cell_volume [851.4164]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 4 0.0060 0.5969 0.3002 1
Te Te1 4 0.2523 0.6436 0.5241 1
C C2 4 0.1901 0.0327 0.7287 1
C C3 4 0.4238 0.7228 0.9455 1
F F4 4 0.0957 0.0730 0.6116 1
F F5 4 0.2289 0.1227 0.8113 1
F F6 4 0.3151 0.6340 0.8894 1
F F7 4 0.3630 0.5097 0.2112 1
F F8 4 0.4434 0.1809 0.4535 1
F F9 4 0.4771 0.2368 0.1454 1
] | 2.508 | 0.334 | 0.5063 | 0.2251 |
MP | SrTa4O11 | data_[Sr2Ta8O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_322]
_cell_length_a [6.3187]
_cell_length_b [6.3187]
_cell_length_c [12.4608]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [182]
_chemical_formula_structural [SrTa4O11]
_chemical_formula_sum '[Sr2 Ta8 O22]'
_cell_volume [430.8556]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.3333 0.6667 0.7500 1
Ta Ta1 6 0.0000 0.3564 0.0000 1
Ta Ta2 2 0.3333 0.6667 0.2500 1
O O3 12 0.0628 0.4330 0.1543 1
O O4 6 0.0000 0.2446 0.5000 1
O O5 4 0.3333 0.6667 0.5344 1
] | 3.523 | 0.0 | 0.5868 | 0.0 |
MP | SINOF2 | data_[S8I8N8O8F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.0650]
_cell_length_b [18.7727]
_cell_length_c [11.3523]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.5582]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SINOF2]
_chemical_formula_sum '[S8 I8 N8 O8 F16]'
_cell_volume [1064.4401]
_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
[
S S0 4 0.0824 0.5969 0.8932 1
S S1 4 0.2981 0.0953 0.1692 1
I I2 4 0.1255 0.1489 0.8962 1
I I3 4 0.3750 0.7464 0.8574 1
N N4 4 0.1125 0.6549 0.8056 1
N N5 4 0.3346 0.1527 0.0818 1
O O6 4 0.0874 0.0373 0.6390 1
O O7 4 0.4164 0.0991 0.2916 1
F F8 4 0.0106 0.5764 0.3381 1
F F9 4 0.0151 0.6291 0.0140 1
F F10 4 0.3653 0.0190 0.1202 1
F F11 4 0.3666 0.5685 0.9543 1
] | 2.239 | 0.365 | 0.4804 | 0.2393 |
MP | In2PbS4 | data_[In8Pb4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.0055]
_cell_length_b [3.8924]
_cell_length_c [13.8843]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [In2PbS4]
_chemical_formula_sum '[In8 Pb4 S16]'
_cell_volume [648.8130]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 4 0.0622 0.2500 0.8878 1
In In1 4 0.0845 0.2500 0.4016 1
Pb Pb2 4 0.2458 0.2500 0.6629 1
S S3 4 0.0457 0.7500 0.2802 1
S S4 4 0.0921 0.2500 0.0720 1
S S5 4 0.1210 0.7500 0.5301 1
S S6 4 0.1996 0.7500 0.8355 1
] | 1.415 | 0.002 | 0.3817 | 0.0042 |
MP | Ga10GePb3O20 | data_[Ga20Ge2Pb6O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Ge 2.0100 1.2500 0.7700
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.8369]
_cell_length_b [11.8634]
_cell_length_c [5.1802]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9143]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ga10GePb3O20]
_chemical_formula_sum '[Ga20 Ge2 Pb6 O40]'
_cell_volume [920.6940]
_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
[
Ga Ga0 8 0.1357 0.2862 0.1076 1
Ga Ga1 8 0.1436 0.1362 0.6280 1
Ga Ga2 4 0.0000 0.3660 0.5000 1
Ge Ge3 2 0.0000 0.5000 0.0000 1
Pb Pb4 4 0.2224 0.5000 0.7816 1
Pb Pb5 2 0.0000 0.0000 0.0000 1
O O6 8 0.0693 0.3854 0.2424 1
O O7 8 0.0834 0.2553 0.7319 1
O O8 8 0.1369 0.1451 0.2653 1
O O9 8 0.2399 0.3639 0.1320 1
O O10 4 0.0664 0.5000 0.7485 1
O O11 4 0.0972 0.0000 0.6955 1
] | 3.032 | 0.0 | 0.5507 | 0.0 |
MP | SbCl5 | data_[Sb2Cl10]
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
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [8.0102]
_cell_length_b [8.0102]
_cell_length_c [8.4348]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [SbCl5]
_chemical_formula_sum '[Sb2 Cl10]'
_cell_volume [468.7001]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 2 0.3333 0.6667 0.2500 1
Cl Cl1 6 0.1652 0.3304 0.2500 1
Cl Cl2 4 0.3333 0.6667 0.9682 1
] | 1.84 | 0.014 | 0.4369 | 0.0199 |
MP | HoCuPbSe3 | data_[Ho4Cu4Pb4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Cu 1.9000 1.3500 0.8200
Pb 2.3300 1.8000 1.1225
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.6063]
_cell_length_b [4.0579]
_cell_length_c [13.6668]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [HoCuPbSe3]
_chemical_formula_sum '[Ho4 Cu4 Pb4 Se12]'
_cell_volume [588.2065]
_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
[
Ho Ho0 4 0.0219 0.2500 0.2444 1
Cu Cu1 4 0.2351 0.2500 0.7218 1
Pb Pb2 4 0.2235 0.7500 0.5060 1
Se Se3 4 0.0450 0.2500 0.6150 1
Se Se4 4 0.0875 0.7500 0.1077 1
Se Se5 4 0.2314 0.7500 0.8305 1
] | 1.184 | 0.0 | 0.3465 | 0.0 |
MP | Rb2VAgS4 | data_[Rb16V8Ag8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
V 1.6300 1.3500 0.7775
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [5.8507]
_cell_length_b [13.7410]
_cell_length_c [23.7311]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Rb2VAgS4]
_chemical_formula_sum '[Rb16 V8 Ag8 S32]'
_cell_volume [1907.8425]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 16 0.0000 0.0000 0.1792 1
V V1 8 0.0000 0.0000 0.0000 1
Ag Ag2 8 0.0000 0.0000 0.5000 1
S S3 32 0.0472 0.1547 0.3042 1
] | 1.332 | 0.0 | 0.3695 | 0.0 |
MP | Li2AgF4 | data_[Li24Ag12F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ag 1.9300 1.6000 1.0867
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [18.9149]
_cell_length_b [9.9809]
_cell_length_c [5.3302]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Li2AgF4]
_chemical_formula_sum '[Li24 Ag12 F48]'
_cell_volume [1006.2748]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0068 0.2256 0.7332 1
Li Li1 4 0.0516 0.9413 0.7323 1
Li Li2 4 0.1083 0.4231 0.2034 1
Li Li3 4 0.1668 0.7527 0.2639 1
Li Li4 4 0.1887 0.2709 0.7964 1
Li Li5 4 0.2086 0.5992 0.7990 1
Ag Ag6 4 0.0555 0.6058 0.6922 1
Ag Ag7 4 0.1098 0.1123 0.2849 1
Ag Ag8 4 0.2371 0.9432 0.8263 1
F F9 4 0.0086 0.4405 0.8838 1
F F10 4 0.0156 0.9465 0.0685 1
F F11 4 0.0501 0.2827 0.4039 1
F F12 4 0.0752 0.7886 0.4941 1
F F13 4 0.0972 0.2252 0.9443 1
F F14 4 0.1132 0.6443 0.0250 1
F F15 4 0.1409 0.0238 0.6317 1
F F16 4 0.1532 0.4646 0.5270 1
F F17 4 0.1729 0.9500 0.1489 1
F F18 4 0.1990 0.4346 0.0080 1
F F19 4 0.2362 0.6834 0.4895 1
F F20 4 0.2444 0.2318 0.5028 1
] | 0.101 | 0.089 | 0.0649 | 0.0849 |
MP | Li6MnFe5(BO3)6 | data_[Li12Mn2Fe10B12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [16.4758]
_cell_length_b [6.2766]
_cell_length_c [8.2449]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.8993]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li6MnFe5(BO3)6]
_chemical_formula_sum '[Li12 Mn2 Fe10 B12 O36]'
_cell_volume [739.1482]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.1510 0.2504 0.0163 1
Li Li1 4 0.3577 0.2509 0.6981 1
Li Li2 4 0.4920 0.2498 0.2857 1
Mn Mn3 2 0.3135 0.0000 0.9870 1
Fe Fe4 2 0.0036 0.5000 0.6408 1
Fe Fe5 2 0.0042 0.0000 0.6396 1
Fe Fe6 2 0.1797 0.5000 0.3675 1
Fe Fe7 2 0.1801 0.0000 0.3679 1
Fe Fe8 2 0.3161 0.5000 0.9923 1
B B9 4 0.1661 0.2515 0.6650 1
B B10 4 0.3333 0.2518 0.3343 1
B B11 2 0.0001 0.0000 0.0000 1
B B12 2 0.0011 0.5000 0.0021 1
O O13 4 0.1091 0.2504 0.7452 1
O O14 4 0.1266 0.2494 0.4716 1
O O15 4 0.2630 0.2535 0.7786 1
O O16 4 0.2791 0.2501 0.4202 1
O O17 4 0.2906 0.2537 0.1411 1
O O18 4 0.4304 0.2500 0.4425 1
O O19 2 0.0972 0.0000 0.0850 1
O O20 2 0.0981 0.5000 0.0840 1
O O21 2 0.4454 0.0000 0.8078 1
O O22 2 0.4457 0.5000 0.8062 1
O O23 2 0.4574 0.5000 0.1090 1
O O24 2 0.4602 0.0000 0.1138 1
] | 2.932 | 0.006 | 0.5428 | 0.0101 |
MP | LiMn(PO4)2 | data_[Li4Mn4P8O32]
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 [C2/c]
_cell_length_a [8.9442]
_cell_length_b [4.7043]
_cell_length_c [13.5798]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.2657]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiMn(PO4)2]
_chemical_formula_sum '[Li4 Mn4 P8 O32]'
_cell_volume [565.4529]
_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 0.0441 0.7500 1
Mn Mn1 4 0.0000 0.0000 0.0000 1
P P2 8 0.1528 0.4759 0.3887 1
O O3 8 0.0604 0.1916 0.3827 1
O O4 8 0.1049 0.3332 0.9702 1
O O5 8 0.1349 0.3886 0.7848 1
O O6 8 0.1787 0.1163 0.5851 1
] | 0.304 | 0.082 | 0.1461 | 0.0798 |
MP | Ni2P2O7 | data_[Ni4P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.4950]
_cell_length_b [8.3382]
_cell_length_c [4.5165]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.1113]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ni2P2O7]
_chemical_formula_sum '[Ni4 P4 O14]'
_cell_volume [238.2184]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 4 0.0000 0.3136 0.5000 1
P P1 4 0.2197 0.0000 0.9073 1
O O2 8 0.2282 0.1538 0.7230 1
O O3 4 0.1202 0.5000 0.7838 1
O O4 2 0.0000 0.0000 0.0000 1
] | 1.106 | 0.009 | 0.3335 | 0.014 |
MP | H6C(NO)2 | data_[H48C8N16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [9.6781]
_cell_length_b [10.0306]
_cell_length_c [7.7845]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [H6C(NO)2]
_chemical_formula_sum '[H48 C8 N16 O16]'
_cell_volume [755.6964]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 16 0.1328 0.0562 0.3358 1
H H1 16 0.2451 0.4364 0.3228 1
H H2 8 0.0900 0.4314 0.0000 1
H H3 8 0.1638 0.2709 0.0000 1
C C4 8 0.0498 0.2741 0.5000 1
N N5 8 0.0782 0.3304 0.0000 1
N N6 8 0.1932 0.0000 0.2500 1
O O7 8 0.0559 0.1461 0.5000 1
O O8 8 0.1570 0.3512 0.5000 1
] | 4.928 | 0.004 | 0.6695 | 0.0073 |
MP | Ba3Na2Ti3Nb2O15 | data_[Ba6Na4Ti6Nb4O30]
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
Ti 1.5400 1.4000 0.8517
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [5.6860]
_cell_length_b [28.4743]
_cell_length_c [4.0281]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ba3Na2Ti3Nb2O15]
_chemical_formula_sum '[Ba6 Na4 Ti6 Nb4 O30]'
_cell_volume [652.1617]
_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 0.0000 0.4009 0.0000 1
Ba Ba1 2 0.0000 0.0000 0.0000 1
Na Na2 4 0.0000 0.1987 0.0000 1
Ti Ti3 4 0.0000 0.1010 0.5000 1
Ti Ti4 2 0.0000 0.5000 0.5000 1
Nb Nb5 4 0.0000 0.2994 0.5000 1
O O6 8 0.2495 0.5502 0.5000 1
O O7 8 0.2498 0.3500 0.5000 1
O O8 4 0.0000 0.1007 0.0000 1
O O9 4 0.0000 0.2994 0.0000 1
O O10 4 0.2500 0.2500 0.5000 1
O O11 2 0.0000 0.5000 0.0000 1
] | 1.643 | 0.036 | 0.4126 | 0.042 |
MP | BeGeP2 | data_[Be4Ge4P8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Ge 2.0100 1.2500 0.7700
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [5.2265]
_cell_length_b [5.2265]
_cell_length_c [10.4263]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [BeGeP2]
_chemical_formula_sum '[Be4 Ge4 P8]'
_cell_volume [284.8064]
_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
[
Be Be0 4 0.0000 0.0000 0.5000 1
Ge Ge1 4 0.0000 0.0000 0.0000 1
P P2 8 0.2219 0.7500 0.6250 1
] | 0.902 | 0.0 | 0.2965 | 0.0 |
MP | Cd(PbN)2 | data_[Cd4Pb8N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Pb 2.3300 1.8000 1.1225
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.7722]
_cell_length_b [3.6668]
_cell_length_c [12.7302]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cd(PbN)2]
_chemical_formula_sum '[Cd4 Pb8 N8]'
_cell_volume [502.8339]
_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 0.2055 0.7500 0.8602 1
Pb Pb1 4 0.0958 0.2500 0.6182 1
Pb Pb2 4 0.1235 0.2500 0.1030 1
N N3 4 0.1931 0.7500 0.6983 1
N N4 4 0.2184 0.7500 0.0222 1
] | 0.855 | 0.352 | 0.2872 | 0.2334 |
MP | Mn4Bi3NO15 | data_[Mn4Bi3N1O15]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Bi 2.0200 1.6000 1.0350
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P312]
_cell_length_a [5.0674]
_cell_length_b [5.0674]
_cell_length_c [13.3512]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [149]
_chemical_formula_structural [Mn4Bi3NO15]
_chemical_formula_sum '[Mn4 Bi3 N1 O15]'
_cell_volume [296.9050]
_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
[
Mn Mn0 2 0.0000 0.0000 0.1810 1
Mn Mn1 2 0.6667 0.3333 0.1814 1
Bi Bi2 2 0.3333 0.6667 0.3479 1
Bi Bi3 1 0.3333 0.6667 0.0000 1
N N4 1 0.0000 0.0000 0.5000 1
O O5 6 0.3327 0.0316 0.2648 1
O O6 6 0.3336 0.0414 0.8894 1
O O7 3 0.2890 0.1445 0.5000 1
] | 0.888 | 0.01 | 0.2938 | 0.0152 |
MP | K2FeH4(SO5)2 | data_[K2Fe1H4S2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3405]
_cell_length_b [6.7548]
_cell_length_c [7.4692]
_cell_angle_alpha [109.8392]
_cell_angle_beta [94.7972]
_cell_angle_gamma [105.7457]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K2FeH4(SO5)2]
_chemical_formula_sum '[K2 Fe1 H4 S2 O10]'
_cell_volume [239.3037]
_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 2 0.2109 0.8282 0.2455 1
Fe Fe1 1 0.5000 0.5000 0.5000 1
H H2 2 0.2959 0.3662 0.1277 1
H H3 2 0.3930 0.5664 0.8396 1
S S4 2 0.1459 0.8092 0.7217 1
O O5 2 0.1092 0.2456 0.4128 1
O O6 2 0.1130 0.6602 0.8340 1
O O7 2 0.2335 0.0451 0.8511 1
O O8 2 0.3523 0.7705 0.5982 1
O O9 2 0.4580 0.4874 0.2038 1
] | 1.956 | 0.005 | 0.4502 | 0.0088 |
MP | Na3Np6FeF30 | data_[Na6Np12Fe2F60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Np 1.3600 1.7500 1.0000
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-3c1]
_cell_length_a [9.9305]
_cell_length_b [9.9305]
_cell_length_c [12.9672]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [165]
_chemical_formula_structural [Na3Np6FeF30]
_chemical_formula_sum '[Na6 Np12 Fe2 F60]'
_cell_volume [1107.4453]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.3333 0.6667 0.6581 1
Na Na1 2 0.0000 0.0000 0.0000 1
Np Np2 12 0.0784 0.4020 0.8984 1
Fe Fe3 2 0.0000 0.0000 0.2500 1
F F4 12 0.0799 0.1818 0.8386 1
F F5 12 0.1178 0.5315 0.0504 1
F F6 12 0.1186 0.3113 0.5197 1
F F7 12 0.1298 0.4375 0.7155 1
F F8 12 0.1730 0.5122 0.3632 1
] | 0.003 | 0.035 | 0.004 | 0.0411 |
MP | CdI3N2 | data_[Cd4I12N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [8.4125]
_cell_length_b [7.4855]
_cell_length_c [13.6480]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [CdI3N2]
_chemical_formula_sum '[Cd4 I12 N8]'
_cell_volume [859.4388]
_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 2 0.0000 0.2171 0.3313 1
Cd Cd1 2 0.5000 0.0399 0.3751 1
I I2 4 0.2727 0.2277 0.2217 1
I I3 2 0.0000 0.1018 0.5204 1
I I4 2 0.0000 0.2823 0.7774 1
I I5 2 0.5000 0.3043 0.5163 1
I I6 2 0.5000 0.3688 0.8335 1
N N7 4 0.1729 0.3131 0.6741 1
N N8 4 0.3254 0.2123 0.8530 1
] | 0.503 | 1.244 | 0.2058 | 0.5136 |
MP | Ba8Bi4H2O | data_[Ba16Bi8H4O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Bi 2.0200 1.6000 1.0350
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.3124]
_cell_length_b [5.3124]
_cell_length_c [38.7044]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ba8Bi4H2O]
_chemical_formula_sum '[Ba16 Bi8 H4 O2]'
_cell_volume [1092.3003]
_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 0.0000 0.0000 0.0842 1
Ba Ba1 4 0.0000 0.0000 0.3399 1
Ba Ba2 4 0.0000 0.5000 0.0000 1
Ba Ba3 4 0.0000 0.5000 0.2500 1
Bi Bi4 4 0.0000 0.0000 0.1796 1
Bi Bi5 4 0.0000 0.0000 0.4325 1
H H6 4 0.0000 0.0000 0.2709 1
O O7 2 0.0000 0.0000 0.0000 1
] | 0.565 | 0.0 | 0.222 | 0.0 |
MP | MgCr(SiO3)2 | data_[Mg4Cr4Si8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cr 1.6600 1.4000 0.9400
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.9825]
_cell_length_b [9.0456]
_cell_length_c [5.3910]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.8634]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [MgCr(SiO3)2]
_chemical_formula_sum '[Mg4 Cr4 Si8 O24]'
_cell_volume [454.8756]
_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 0.4032 0.2500 1
Cr Cr1 4 0.0000 0.2326 0.7500 1
Si Si2 8 0.2055 0.0886 0.2261 1
O O3 8 0.1197 0.4135 0.6525 1
O O4 8 0.1248 0.2470 0.1499 1
O O5 8 0.1459 0.0010 0.9348 1
] | 2.354 | 0.023 | 0.4918 | 0.0295 |
MP | TePb2O5 | data_[Te4Pb8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [C2/c]
_cell_length_a [13.3706]
_cell_length_b [5.8343]
_cell_length_c [7.6745]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.4053]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TePb2O5]
_chemical_formula_sum '[Te4 Pb8 O20]'
_cell_volume [493.9450]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 4 0.0000 0.0000 0.0000 1
Pb Pb1 8 0.1580 0.4912 0.5035 1
O O2 8 0.0572 0.2978 0.1305 1
O O3 8 0.1649 0.1131 0.6322 1
O O4 4 0.0000 0.1272 0.7500 1
] | 2.02 | 0.0 | 0.4573 | 0.0 |
MP | K2ScInI6 | data_[K8Sc4In4I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sc 1.3600 1.6000 0.8850
In 1.7800 1.5500 0.9400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [12.4046]
_cell_length_b [12.4046]
_cell_length_c [12.4046]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2ScInI6]
_chemical_formula_sum '[K8 Sc4 In4 I24]'
_cell_volume [1908.7624]
_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 0.2500 0.2500 0.2500 1
Sc Sc1 4 0.0000 0.0000 0.0000 1
In In2 4 0.0000 0.0000 0.5000 1
I I3 24 0.0000 0.0000 0.2334 1
] | 1.986 | 0.047 | 0.4536 | 0.0518 |
MP | Na2SnO3 | data_[Na32Sn16O48]
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 [Fddd]
_cell_length_a [6.6435]
_cell_length_b [9.3032]
_cell_length_c [19.3478]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Na2SnO3]
_chemical_formula_sum '[Na32 Sn16 O48]'
_cell_volume [1195.7998]
_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
[
Na Na0 16 0.0000 0.0000 0.2548 1
Na Na1 16 0.0000 0.0000 0.4219 1
Sn Sn2 16 0.0000 0.0000 0.0843 1
O O3 32 0.0141 0.2295 0.0918 1
O O4 16 0.0415 0.2500 0.2500 1
] | 2.409 | 0.002 | 0.497 | 0.0042 |
MP | Er2Se3 | data_[Er2Se3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [3.9470]
_cell_length_b [3.9470]
_cell_length_c [8.0574]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Er2Se3]
_chemical_formula_sum '[Er2 Se3]'
_cell_volume [125.5274]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 2 0.0000 0.5000 0.2380 1
Se Se1 2 0.0000 0.5000 0.8659 1
Se Se2 1 0.5000 0.5000 0.5000 1
] | 0.232 | 0.075 | 0.1205 | 0.0745 |
MP | Li4Cr5FeO12 | data_[Li8Cr10Fe2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.1378]
_cell_length_b [8.9348]
_cell_length_c [10.1364]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1884]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li4Cr5FeO12]
_chemical_formula_sum '[Li8 Cr10 Fe2 O24]'
_cell_volume [465.3152]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0990 0.2483 0.7503 1
Cr Cr1 4 0.0000 0.1653 0.5000 1
Cr Cr2 4 0.0000 0.3348 0.0000 1
Cr Cr3 2 0.0000 0.5000 0.5000 1
Fe Fe4 2 0.0000 0.0000 0.0000 1
O O5 8 0.1636 0.3284 0.3946 1
O O6 8 0.1638 0.1731 0.1071 1
O O7 4 0.1697 0.0000 0.4067 1
O O8 4 0.1763 0.5000 0.0962 1
] | 0.038 | 0.108 | 0.0304 | 0.0985 |
MP | Cs4Fe3F10 | data_[Cs16Fe12F40]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [6.4766]
_cell_length_b [14.6731]
_cell_length_c [14.2906]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Cs4Fe3F10]
_chemical_formula_sum '[Cs16 Fe12 F40]'
_cell_volume [1358.0557]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.0000 0.0427 0.6385 1
Cs Cs1 8 0.0000 0.2457 0.8909 1
Fe Fe2 8 0.0000 0.1215 0.1537 1
Fe Fe3 4 0.0000 0.0000 0.0000 1
F F4 16 0.2175 0.0989 0.0340 1
F F5 8 0.0000 0.0233 0.8526 1
F F6 8 0.0000 0.2442 0.6431 1
F F7 8 0.2500 0.1158 0.2500 1
] | 3.139 | 0.0 | 0.559 | 0.0 |
MP | KVF3 | data_[K1V1F3]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.2254]
_cell_length_b [4.2254]
_cell_length_c [4.2254]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [KVF3]
_chemical_formula_sum '[K1 V1 F3]'
_cell_volume [75.4392]
_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 0.0000 1
V V1 1 0.5000 0.5000 0.5000 1
F F2 3 0.0000 0.5000 0.5000 1
] | 2.076 | 0.0 | 0.4634 | 0.0 |
MP | K2NaCrCl6 | data_[K8Na4Cr4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Cr 1.6600 1.4000 0.9400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.1744]
_cell_length_b [10.1744]
_cell_length_c [10.1744]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2NaCrCl6]
_chemical_formula_sum '[K8 Na4 Cr4 Cl24]'
_cell_volume [1053.2402]
_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 0.2500 0.2500 0.2500 1
Na Na1 4 0.0000 0.0000 0.5000 1
Cr Cr2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2316 1
] | 1.387 | 0.0 | 0.3777 | 0.0 |
MP | K3Hf4Ag2F23 | data_[K6Hf8Ag4F46]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Hf 1.3000 1.5500 0.8500
Ag 1.9300 1.6000 1.0867
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.9563]
_cell_length_b [11.4263]
_cell_length_c [10.3157]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.3496]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K3Hf4Ag2F23]
_chemical_formula_sum '[K6 Hf8 Ag4 F46]'
_cell_volume [930.1055]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.2109 0.0202 0.6365 1
K K1 2 0.5000 0.0000 0.0000 1
Hf Hf2 4 0.0267 0.6814 0.5421 1
Hf Hf3 4 0.3321 0.6938 0.8381 1
Ag Ag4 4 0.3185 0.1614 0.3133 1
F F5 4 0.1109 0.6639 0.9313 1
F F6 4 0.1164 0.1600 0.4257 1
F F7 4 0.1430 0.1841 0.1209 1
F F8 4 0.1505 0.1346 0.8485 1
F F9 4 0.1782 0.7109 0.1847 1
F F10 4 0.1885 0.5859 0.6902 1
F F11 4 0.2356 0.6479 0.4388 1
F F12 4 0.3606 0.5270 0.9073 1
F F13 4 0.4731 0.6466 0.2923 1
F F14 4 0.4824 0.1401 0.7625 1
F F15 4 0.4991 0.2159 0.5000 1
F F16 2 0.0000 0.0000 0.0000 1
] | 0.664 | 0.0 | 0.246 | 0.0 |
MP | BaLaFeO4 | data_[Ba2La2Fe2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
La 1.1000 1.9500 1.1720
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [4.0080]
_cell_length_b [4.0080]
_cell_length_c [12.9991]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [BaLaFeO4]
_chemical_formula_sum '[Ba2 La2 Fe2 O8]'
_cell_volume [208.8200]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.6452 1
La La1 2 0.0000 0.0000 0.3615 1
Fe Fe2 2 0.0000 0.0000 0.9988 1
O O3 4 0.0000 0.5000 0.4892 1
O O4 2 0.0000 0.0000 0.1755 1
O O5 2 0.0000 0.0000 0.8406 1
] | 0.686 | 0.05 | 0.2511 | 0.0544 |
MP | Te6RhI3 | data_[Te36Rh6I18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Rh 2.2800 1.3500 0.7450
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [16.5001]
_cell_length_b [16.5001]
_cell_length_c [10.0477]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Te6RhI3]
_chemical_formula_sum '[Te36 Rh6 I18]'
_cell_volume [2369.0242]
_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
[
Te Te0 36 0.0691 0.9148 0.5963 1
Rh Rh1 6 0.0000 0.0000 0.2500 1
I I2 18 0.0000 0.2567 0.7500 1
] | 1.06 | 0.061 | 0.3256 | 0.0635 |
MP | LiTiCl3 | data_[Li8Ti8Cl24]
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
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [13.0536]
_cell_length_b [7.1562]
_cell_length_c [12.3453]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.1853]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [LiTiCl3]
_chemical_formula_sum '[Li8 Ti8 Cl24]'
_cell_volume [1075.2929]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0529 0.0000 0.6976 1
Li Li1 2 0.0615 0.5000 0.1831 1
Li Li2 2 0.1225 0.0000 0.3631 1
Li Li3 2 0.1580 0.5000 0.8727 1
Ti Ti4 4 0.3079 0.1946 0.1681 1
Ti Ti5 2 0.2907 0.0000 0.9713 1
Ti Ti6 2 0.3420 0.5000 0.4480 1
Cl Cl7 4 0.1940 0.2230 0.8084 1
Cl Cl8 4 0.2038 0.2613 0.3135 1
Cl Cl9 4 0.4266 0.2357 0.0571 1
Cl Cl10 4 0.4302 0.2630 0.5798 1
Cl Cl11 2 0.1572 0.0000 0.0587 1
Cl Cl12 2 0.1946 0.5000 0.0715 1
Cl Cl13 2 0.4282 0.5000 0.2965 1
Cl Cl14 2 0.4423 0.0000 0.3085 1
] | 0.018 | 0.095 | 0.0168 | 0.0893 |
MP | Cs4P2PdSe8 | data_[Cs8P4Pd2Se16]
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
Pd 2.2000 1.4000 0.8462
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7296]
_cell_length_b [13.8843]
_cell_length_c [10.3219]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.4583]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs4P2PdSe8]
_chemical_formula_sum '[Cs8 P4 Pd2 Se16]'
_cell_volume [1105.7210]
_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 4 0.1772 0.6307 0.1776 1
Cs Cs1 4 0.2722 0.1544 0.9632 1
P P2 4 0.2378 0.5799 0.7587 1
Pd Pd3 2 0.5000 0.0000 0.5000 1
Se Se4 4 0.0058 0.1258 0.6624 1
Se Se5 4 0.2372 0.6056 0.5494 1
Se Se6 4 0.3134 0.0723 0.3237 1
Se Se7 4 0.4723 0.6465 0.8625 1
] | 1.392 | 0.0 | 0.3784 | 0.0 |
MP | Li2Co3TeO8 | data_[Li2Co3Te1O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.9741]
_cell_length_b [6.0259]
_cell_length_c [6.0337]
_cell_angle_alpha [91.7016]
_cell_angle_beta [118.6028]
_cell_angle_gamma [119.0221]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2Co3TeO8]
_chemical_formula_sum '[Li2 Co3 Te1 O8]'
_cell_volume [156.7503]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.5000 0.0000 0.5000 1
Li Li1 1 0.5000 0.5000 0.5000 1
Co Co2 1 0.0000 0.5000 0.0000 1
Co Co3 1 0.5000 0.0000 0.0000 1
Co Co4 1 0.5000 0.5000 0.0000 1
Te Te5 1 0.0000 0.0000 0.0000 1
O O6 2 0.0088 0.2474 0.7897 1
O O7 2 0.0137 0.7740 0.7798 1
O O8 2 0.4377 0.7063 0.1935 1
O O9 2 0.4556 0.2334 0.2259 1
] | 0.028 | 0.061 | 0.0239 | 0.0635 |
MP | V12Cu2O29 | data_[V24Cu4O58]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.4000]
_cell_length_b [10.9711]
_cell_length_c [14.3653]
_cell_angle_alpha [96.9020]
_cell_angle_beta [97.4842]
_cell_angle_gamma [109.6949]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [V12Cu2O29]
_chemical_formula_sum '[V24 Cu4 O58]'
_cell_volume [1071.7360]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 1 0.0797 0.5517 0.2167 1
V V1 1 0.0812 0.0986 0.1203 1
V V2 1 0.1038 0.0309 0.3559 1
V V3 1 0.2355 0.8817 0.1806 1
V V4 1 0.2435 0.3511 0.2939 1
V V5 1 0.2461 0.7947 0.3960 1
V V6 1 0.2513 0.6487 0.7076 1
V V7 1 0.2539 0.2072 0.6043 1
V V8 1 0.2655 0.1196 0.8233 1
V V9 1 0.3957 0.9694 0.6445 1
V V10 1 0.4164 0.8970 0.8751 1
V V11 1 0.4172 0.4454 0.7754 1
V V12 1 0.5758 0.0972 0.1168 1
V V13 1 0.5824 0.5520 0.2249 1
V V14 1 0.6041 0.0293 0.3548 1
V V15 1 0.7373 0.8852 0.1782 1
V V16 1 0.7471 0.7966 0.3927 1
V V17 1 0.7485 0.6470 0.7021 1
V V18 1 0.7519 0.1992 0.6012 1
V V19 1 0.7545 0.3501 0.2939 1
V V20 1 0.7690 0.1233 0.8275 1
V V21 1 0.8925 0.9662 0.6471 1
V V22 1 0.9157 0.4461 0.7760 1
V V23 1 0.9237 0.9061 0.8817 1
Cu Cu24 1 0.0673 0.6373 0.9836 1
Cu Cu25 1 0.1084 0.4716 0.4831 1
Cu Cu26 1 0.4359 0.3441 0.0373 1
Cu Cu27 1 0.5650 0.6497 0.9702 1
O O28 1 0.0034 0.0022 0.0017 1
O O29 1 0.0133 0.8487 0.3906 1
O O30 1 0.0195 0.9239 0.2030 1
O O31 1 0.0407 0.5311 0.1001 1
O O32 1 0.1585 0.1750 0.2736 1
O O33 1 0.1638 0.7910 0.0712 1
O O34 1 0.1674 0.0157 0.6697 1
O O35 1 0.1681 0.6346 0.4015 1
O O36 1 0.1733 0.4740 0.7517 1
O O37 1 0.1768 0.1225 0.4680 1
O O38 1 0.1780 0.2535 0.1047 1
O O39 1 0.1782 0.9420 0.8598 1
O O40 1 0.1783 0.7324 0.2469 1
O O41 1 0.1995 0.6054 0.5909 1
O O42 1 0.2542 0.3906 0.4095 1
O O43 1 0.3124 0.0573 0.1425 1
O O44 1 0.3174 0.3648 0.5978 1
O O45 1 0.3184 0.8758 0.5337 1
O O46 1 0.3218 0.9758 0.3337 1
O O47 1 0.3223 0.5247 0.2472 1
O O48 1 0.3239 0.2693 0.7507 1
O O49 1 0.3411 0.2159 0.9299 1
O O50 1 0.3433 0.8251 0.7266 1
O O51 1 0.3470 0.7409 0.8956 1
O O52 1 0.4694 0.4840 0.8954 1
O O53 1 0.4868 0.1501 0.6117 1
O O54 1 0.4940 0.0739 0.7964 1
O O55 1 0.4968 0.6225 0.7368 1
O O56 1 0.5015 0.0056 0.0025 1
O O57 1 0.5070 0.9260 0.2033 1
O O58 1 0.5111 0.3846 0.2747 1
O O59 1 0.5313 0.8496 0.3911 1
O O60 1 0.5336 0.5159 0.1050 1
O O61 1 0.6268 0.2543 0.1046 1
O O62 1 0.6538 0.1750 0.2753 1
O O63 1 0.6610 0.7871 0.0705 1
O O64 1 0.6724 0.6422 0.4043 1
O O65 1 0.6735 0.4715 0.7464 1
O O66 1 0.6748 0.0041 0.6640 1
O O67 1 0.6775 0.7306 0.2507 1
O O68 1 0.6811 0.1235 0.4685 1
O O69 1 0.6951 0.9453 0.8625 1
O O70 1 0.7020 0.6100 0.5884 1
O O71 1 0.8194 0.2645 0.7501 1
O O72 1 0.8201 0.0649 0.1410 1
O O73 1 0.8212 0.9808 0.3251 1
O O74 1 0.8256 0.8769 0.5363 1
O O75 1 0.8261 0.5249 0.2470 1
O O76 1 0.8370 0.3557 0.5949 1
O O77 1 0.8385 0.2152 0.9305 1
O O78 1 0.8432 0.3911 0.4096 1
O O79 1 0.8455 0.8288 0.7235 1
O O80 1 0.8466 0.7492 0.8971 1
O O81 1 0.9615 0.4834 0.8943 1
O O82 1 0.9690 0.1472 0.6121 1
O O83 1 0.9824 0.0805 0.7988 1
O O84 1 0.9939 0.6225 0.7370 1
O O85 1 0.9991 0.3721 0.2520 1
] | 0.576 | 0.041 | 0.2248 | 0.0465 |
MP | H7SIO10 | data_[H14S2I2O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.7966]
_cell_length_b [6.0287]
_cell_length_c [12.3920]
_cell_angle_alpha [86.8382]
_cell_angle_beta [86.3314]
_cell_angle_gamma [73.6555]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H7SIO10]
_chemical_formula_sum '[H14 S2 I2 O20]'
_cell_volume [414.3871]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0396 0.3029 0.3667 1
H H1 2 0.0520 0.2478 0.1413 1
H H2 2 0.1375 0.1844 0.6444 1
H H3 2 0.2689 0.6834 0.1005 1
H H4 2 0.3488 0.0545 0.8918 1
H H5 2 0.4226 0.7859 0.4512 1
H H6 2 0.4947 0.6823 0.6490 1
S S7 2 0.3607 0.4336 0.7439 1
I I8 1 0.0000 0.0000 0.0000 1
I I9 1 0.0000 0.0000 0.5000 1
O O10 2 0.0066 0.8780 0.3618 1
O O11 2 0.1056 0.7040 0.0732 1
O O12 2 0.1174 0.5966 0.7460 1
O O13 2 0.1314 0.2335 0.4329 1
O O14 2 0.1678 0.1351 0.0934 1
O O15 2 0.2869 0.9173 0.9087 1
O O16 2 0.3236 0.8109 0.5220 1
O O17 2 0.3841 0.2635 0.6582 1
O O18 2 0.4365 0.3246 0.8482 1
O O19 2 0.4512 0.4239 0.2878 1
] | 2.363 | 0.022 | 0.4926 | 0.0285 |
MP | KMg2As2H31O23 | data_[K2Mg4As4H62O46]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mg 1.3100 1.5000 0.8600
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.3716]
_cell_length_b [8.4997]
_cell_length_c [15.8957]
_cell_angle_alpha [85.2802]
_cell_angle_beta [89.8880]
_cell_angle_gamma [88.2465]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KMg2As2H31O23]
_chemical_formula_sum '[K2 Mg4 As4 H62 O46]'
_cell_volume [1126.7134]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.3909 0.2773 0.6862 1
Mg Mg1 2 0.4526 0.1598 0.3778 1
Mg Mg2 1 0.5000 0.5000 0.0000 1
Mg Mg3 1 0.5000 0.5000 0.5000 1
As As4 2 0.1335 0.9591 0.0857 1
As As5 2 0.1977 0.8942 0.6130 1
H H6 2 0.0065 0.7116 0.6631 1
H H7 2 0.0154 0.7858 0.2827 1
H H8 2 0.0189 0.8494 0.7917 1
H H9 2 0.0219 0.4488 0.6002 1
H H10 2 0.0330 0.4790 0.9299 1
H H11 2 0.0377 0.3921 0.4517 1
H H12 2 0.0440 0.1951 0.6838 1
H H13 2 0.0501 0.6609 0.9209 1
H H14 2 0.0722 0.1749 0.5352 1
H H15 2 0.1380 0.0732 0.3525 1
H H16 2 0.1445 0.3477 0.8087 1
H H17 2 0.1567 0.9568 0.8050 1
H H18 2 0.1881 0.5864 0.7992 1
H H19 2 0.2191 0.2887 0.5081 1
H H20 2 0.2234 0.4219 0.3714 1
H H21 2 0.2314 0.3151 0.2416 1
H H22 2 0.2321 0.1908 0.8545 1
H H23 2 0.2342 0.3568 0.9196 1
H H24 2 0.2416 0.2544 0.2100 1
H H25 2 0.2501 0.9252 0.3932 1
H H26 2 0.2573 0.4628 0.1240 1
H H27 2 0.2599 0.6677 0.0441 1
H H28 2 0.2732 0.6098 0.7097 1
H H29 2 0.3004 0.8217 0.2623 1
H H30 2 0.3101 0.6859 0.3379 1
H H31 2 0.3109 0.1869 0.0535 1
H H32 2 0.3216 0.7207 0.4725 1
H H33 2 0.3492 0.5895 0.1715 1
H H34 2 0.3884 0.9965 0.8903 1
H H35 2 0.4305 0.1612 0.9199 1
H H36 1 0.0000 0.0000 0.0000 1
H H37 1 0.0000 0.0000 0.5000 1
O O38 2 0.0045 0.5730 0.8931 1
O O39 2 0.0205 0.8233 0.6767 1
O O40 2 0.0308 0.4481 0.3936 1
O O41 2 0.0737 0.8991 0.8374 1
O O42 2 0.1106 0.2835 0.5404 1
O O43 2 0.1395 0.2705 0.8579 1
O O44 2 0.2185 0.7348 0.9933 1
O O45 2 0.2238 0.1386 0.0961 1
O O46 2 0.2498 0.0277 0.3618 1
O O47 2 0.2517 0.5304 0.7582 1
O O48 2 0.2835 0.9923 0.7070 1
O O49 2 0.2846 0.8892 0.0073 1
O O50 2 0.2941 0.7073 0.2726 1
O O51 2 0.2945 0.4097 0.9663 1
O O52 2 0.3225 0.7267 0.6192 1
O O53 2 0.3361 0.3776 0.3667 1
O O54 2 0.3449 0.5389 0.1168 1
O O55 2 0.3679 0.6571 0.4294 1
O O56 2 0.3703 0.3236 0.4575 1
O O57 2 0.4035 0.1060 0.8687 1
O O58 2 0.4135 0.2828 0.9997 1
O O59 2 0.4547 0.9673 0.7126 1
O O60 2 0.4670 0.0205 0.5372 1
] | 0.282 | 0.394 | 0.1386 | 0.2521 |
MP | Ba2MnMoO6 | data_[Ba8Mn4Mo4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mn 1.5500 1.4000 0.6483
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.3175]
_cell_length_b [8.3175]
_cell_length_c [8.3175]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2MnMoO6]
_chemical_formula_sum '[Ba8 Mn4 Mo4 O24]'
_cell_volume [575.4144]
_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
Mn Mn1 4 0.0000 0.0000 0.0000 1
Mo Mo2 4 0.0000 0.0000 0.5000 1
O O3 24 0.0000 0.0000 0.2646 1
] | 1.265 | 0.0 | 0.3593 | 0.0 |
MP | NiAs3H3OF18 | data_[Ni4As12H12O4F72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.4286]
_cell_length_b [14.0466]
_cell_length_c [9.5752]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NiAs3H3OF18]
_chemical_formula_sum '[Ni4 As12 H12 O4 F72]'
_cell_volume [1402.6279]
_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 4 0.0000 0.0000 0.0000 1
As As1 8 0.2052 0.5506 0.3031 1
As As2 4 0.0221 0.7500 0.8907 1
H H3 8 0.1233 0.1927 0.5214 1
H H4 4 0.0066 0.2500 0.5990 1
O O5 4 0.0685 0.2500 0.5203 1
F F6 8 0.0244 0.6195 0.8887 1
F F7 8 0.0785 0.5598 0.1716 1
F F8 8 0.1215 0.0396 0.3907 1
F F9 8 0.1218 0.6366 0.4005 1
F F10 8 0.1721 0.0501 0.9381 1
F F11 8 0.2115 0.1421 0.7157 1
F F12 8 0.2128 0.5339 0.7052 1
F F13 4 0.0265 0.2500 0.9343 1
F F14 4 0.0764 0.7500 0.7196 1
F F15 4 0.1365 0.2500 0.1655 1
F F16 4 0.1839 0.7500 0.9481 1
] | 4.346 | 0.028 | 0.6382 | 0.0345 |
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