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 | SnSb2H24C8(SCl)2 | data_[Sn2Sb4H48C16S4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Sb 2.0500 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.4843]
_cell_length_b [10.2939]
_cell_length_c [13.0512]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.9032]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SnSb2H24C8(SCl)2]
_chemical_formula_sum '[Sn2 Sb4 H48 C16 S4 Cl4]'
_cell_volume [1018.9101]
_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 0.0000 0.0000 1
Sb Sb1 4 0.2560 0.1520 0.5545 1
H H2 4 0.0578 0.5518 0.3242 1
H H3 4 0.1307 0.5869 0.9592 1
H H4 4 0.1363 0.6850 0.4354 1
H H5 4 0.1775 0.0517 0.7052 1
H H6 4 0.2236 0.5180 0.8838 1
H H7 4 0.2662 0.5390 0.4817 1
H H8 4 0.2976 0.2020 0.7737 1
H H9 4 0.3653 0.5845 0.0440 1
H H10 4 0.4038 0.6974 0.8446 1
H H11 4 0.4130 0.0535 0.7904 1
H H12 4 0.4537 0.2350 0.9956 1
H H13 4 0.4830 0.1509 0.1287 1
C C14 4 0.1328 0.5792 0.4253 1
C C15 4 0.2415 0.5334 0.9742 1
C C16 4 0.2907 0.1095 0.7295 1
C C17 4 0.4770 0.2456 0.0882 1
S S18 4 0.0104 0.7440 0.5978 1
Cl Cl19 4 0.3085 0.0455 0.2213 1
] | 3.11 | 0.127 | 0.5568 | 0.1113 |
MP | NaPr(Si3O7)2 | data_[Na8Pr8Si48O112]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Pr 1.1300 1.8500 1.0600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [7.7731]
_cell_length_b [15.6362]
_cell_length_c [19.9816]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [NaPr(Si3O7)2]
_chemical_formula_sum '[Na8 Pr8 Si48 O112]'
_cell_volume [2428.5925]
_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 0.0000 0.0000 0.2500 1
Na Na1 4 0.0000 0.5000 0.0000 1
Pr Pr2 8 0.0000 0.2284 0.2500 1
Si Si3 16 0.1506 0.3805 0.3531 1
Si Si4 16 0.2384 0.4221 0.1462 1
Si Si5 8 0.1774 0.1338 0.5000 1
Si Si6 8 0.2318 0.1665 0.0000 1
O O7 16 0.0576 0.3706 0.1653 1
O O8 16 0.0971 0.1158 0.3180 1
O O9 16 0.1678 0.3744 0.4358 1
O O10 16 0.2121 0.4769 0.3331 1
O O11 16 0.2381 0.6956 0.1881 1
O O12 16 0.2469 0.4206 0.0631 1
O O13 8 0.0311 0.1376 0.0000 1
O O14 8 0.2424 0.2701 0.0000 1
] | 4.835 | 0.001 | 0.6647 | 0.0024 |
MP | Sr3Cu3(PO4)4 | data_[Sr12Cu12P16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [18.3620]
_cell_length_b [5.0060]
_cell_length_c [17.4398]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.1574]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sr3Cu3(PO4)4]
_chemical_formula_sum '[Sr12 Cu12 P16 O64]'
_cell_volume [1426.3314]
_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 0.1519 0.3052 0.6370 1
Sr Sr1 4 0.0000 0.2878 0.7500 1
Cu Cu2 8 0.1005 0.2635 0.9699 1
Cu Cu3 4 0.2500 0.2500 0.5000 1
P P4 8 0.0170 0.2018 0.1012 1
P P5 8 0.2191 0.2575 0.8802 1
O O6 8 0.0077 0.1084 0.6138 1
O O7 8 0.0467 0.3470 0.1876 1
O O8 8 0.0642 0.3064 0.4699 1
O O9 8 0.0904 0.2213 0.0775 1
O O10 8 0.1345 0.2142 0.8777 1
O O11 8 0.2157 0.4283 0.0462 1
O O12 8 0.2173 0.1804 0.7947 1
O O13 8 0.2488 0.4479 0.4040 1
] | 0.377 | 0.009 | 0.1696 | 0.014 |
MP | SrCuTe2O7 | data_[Sr4Cu4Te8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [7.2350]
_cell_length_b [15.4900]
_cell_length_c [5.5178]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [SrCuTe2O7]
_chemical_formula_sum '[Sr4 Cu4 Te8 O28]'
_cell_volume [618.3778]
_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 0.2262 0.5421 0.2500 1
Cu Cu1 4 0.2611 0.1137 0.2500 1
Te Te2 4 0.0081 0.1713 0.7500 1
Te Te3 4 0.4864 0.6748 0.7500 1
O O4 8 0.0764 0.0894 0.5000 1
O O5 8 0.4597 0.0986 0.0095 1
O O6 4 0.1052 0.7500 0.0000 1
O O7 4 0.2325 0.6115 0.7500 1
O O8 4 0.2430 0.2305 0.7500 1
] | 0.235 | 0.014 | 0.1216 | 0.0199 |
MP | Li3FeSiO5 | data_[Li12Fe4Si4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [5.4733]
_cell_length_b [15.8041]
_cell_length_c [4.9456]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Li3FeSiO5]
_chemical_formula_sum '[Li12 Fe4 Si4 O20]'
_cell_volume [427.7974]
_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 0.1642 0.9084 0.0026 1
Li Li1 4 0.1653 0.4941 0.0073 1
Li Li2 4 0.1798 0.3048 0.0039 1
Fe Fe3 4 0.1685 0.6975 0.0044 1
Si Si4 4 0.1638 0.0970 0.0100 1
O O5 4 0.1174 0.8988 0.6068 1
O O6 4 0.1660 0.2985 0.6014 1
O O7 4 0.1797 0.1024 0.6688 1
O O8 4 0.1831 0.5144 0.6103 1
O O9 4 0.1881 0.6859 0.6149 1
] | 2.342 | 0.01 | 0.4906 | 0.0152 |
MP | NaVPO5 | data_[Na4V4P4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6310]
_cell_length_b [8.5794]
_cell_length_c [7.1120]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.8849]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaVPO5]
_chemical_formula_sum '[Na4 V4 P4 O20]'
_cell_volume [367.0371]
_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 0.2530 0.0860 0.7822 1
V V1 4 0.2465 0.7405 0.0190 1
P P2 4 0.2500 0.0660 0.2509 1
O O3 4 0.0734 0.1796 0.1013 1
O O4 4 0.1441 0.5372 0.8661 1
O O5 4 0.2515 0.6826 0.2531 1
O O6 4 0.3458 0.5390 0.6279 1
O O7 4 0.4363 0.1712 0.4059 1
] | 1.267 | 0.0 | 0.3596 | 0.0 |
MP | NaLi2Tl | data_[Na2Li4Tl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.9029]
_cell_length_b [12.2412]
_cell_length_c [16.7093]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [NaLi2Tl]
_chemical_formula_sum '[Na2 Li4 Tl2]'
_cell_volume [2434.6272]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.0000 0.0000 1
Li Li1 4 0.0000 0.2598 0.0000 1
Tl Tl2 2 0.0000 0.5000 0.0000 1
] | 0.196 | 1.079 | 0.1066 | 0.4744 |
MP | Na3Al3Si3O14 | data_[Na12Al12Si12O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [16.3375]
_cell_length_b [15.2684]
_cell_length_c [5.2786]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Na3Al3Si3O14]
_chemical_formula_sum '[Na12 Al12 Si12 O56]'
_cell_volume [1316.7220]
_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 0.0802 0.7545 0.4637 1
Na Na1 4 0.0932 0.2447 0.4582 1
Na Na2 4 0.2211 0.5115 0.0436 1
Al Al3 4 0.0472 0.6084 0.9903 1
Al Al4 4 0.0505 0.8953 0.0041 1
Al Al5 4 0.2048 0.2542 0.9806 1
Si Si6 4 0.0589 0.3886 0.9913 1
Si Si7 4 0.0615 0.1084 0.0079 1
Si Si8 4 0.1918 0.7466 0.9837 1
O O9 4 0.0041 0.6480 0.7083 1
O O10 4 0.0106 0.8629 0.7084 1
O O11 4 0.0225 0.3537 0.7212 1
O O12 4 0.0284 0.1346 0.7227 1
O O13 4 0.0648 0.4956 0.0020 1
O O14 4 0.0828 0.0041 0.0245 1
O O15 4 0.1301 0.0136 0.5997 1
O O16 4 0.1314 0.8244 0.0831 1
O O17 4 0.1415 0.1676 0.0783 1
O O18 4 0.1451 0.6524 0.0444 1
O O19 4 0.1489 0.5159 0.6504 1
O O20 4 0.1515 0.3533 0.0443 1
O O21 4 0.2081 0.7541 0.6781 1
O O22 4 0.2238 0.2480 0.6515 1
] | 0.369 | 0.178 | 0.1672 | 0.1432 |
MP | Sn(SbTe2)2 | data_[Sn3Sb6Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Sb 2.0500 1.4500 0.8300
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.3849]
_cell_length_b [4.3849]
_cell_length_c [42.4760]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Sn(SbTe2)2]
_chemical_formula_sum '[Sn3 Sb6 Te12]'
_cell_volume [707.2862]
_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
[
Sn Sn0 3 0.0000 0.0000 0.0000 1
Sb Sb1 6 0.0000 0.0000 0.4250 1
Te Te2 6 0.0000 0.0000 0.1310 1
Te Te3 6 0.0000 0.0000 0.2883 1
] | 0.253 | 0.0 | 0.1283 | 0.0 |
MP | Li4Ti3V3(CoO8)2 | data_[Li4Ti3V3Co2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
V 1.6300 1.3500 0.7775
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.8960]
_cell_length_b [5.9240]
_cell_length_c [9.7822]
_cell_angle_alpha [90.0592]
_cell_angle_beta [90.0650]
_cell_angle_gamma [119.5585]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Ti3V3(CoO8)2]
_chemical_formula_sum '[Li4 Ti3 V3 Co2 O16]'
_cell_volume [297.2049]
_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 0.3342 0.6670 0.1075 1
Li Li1 1 0.6678 0.3342 0.6064 1
Li Li2 1 0.9968 0.9935 0.5014 1
Li Li3 1 0.9991 0.0052 0.0031 1
Ti Ti4 1 0.1719 0.8294 0.7785 1
Ti Ti5 1 0.1815 0.3403 0.7862 1
Ti Ti6 1 0.3414 0.1794 0.2821 1
V V7 1 0.6677 0.8346 0.7900 1
V V8 1 0.8265 0.1609 0.2874 1
V V9 1 0.8416 0.6607 0.2864 1
Co Co10 1 0.3309 0.6684 0.5092 1
Co Co11 1 0.6660 0.3330 0.0046 1
O O12 1 0.0008 0.9974 0.1863 1
O O13 1 0.0016 0.0022 0.6857 1
O O14 1 0.0339 0.5230 0.6716 1
O O15 1 0.1437 0.3123 0.3921 1
O O16 1 0.1644 0.8424 0.3944 1
O O17 1 0.3169 0.1598 0.8948 1
O O18 1 0.3293 0.6692 0.8961 1
O O19 1 0.4763 0.5123 0.6679 1
O O20 1 0.4906 0.9650 0.6738 1
O O21 1 0.5059 0.4718 0.1679 1
O O22 1 0.5298 0.0348 0.1743 1
O O23 1 0.6623 0.3307 0.3970 1
O O24 1 0.6825 0.8278 0.3901 1
O O25 1 0.8301 0.6869 0.8921 1
O O26 1 0.8430 0.1644 0.8940 1
O O27 1 0.9635 0.4929 0.1712 1
] | 1.244 | 0.1 | 0.3561 | 0.0929 |
MP | PrMg(BO2)5 | data_[Pr4Mg4B20O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7720]
_cell_length_b [7.6954]
_cell_length_c [12.6648]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.1429]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PrMg(BO2)5]
_chemical_formula_sum '[Pr4 Mg4 B20 O40]'
_cell_volume [643.8202]
_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
[
Pr Pr0 4 0.0514 0.1830 0.2352 1
Mg Mg1 4 0.4815 0.5903 0.8758 1
B B2 4 0.0919 0.6739 0.6067 1
B B3 4 0.1576 0.5979 0.0022 1
B B4 4 0.2748 0.0338 0.0559 1
B B5 4 0.3481 0.5792 0.2615 1
B B6 4 0.4828 0.1846 0.9131 1
O O7 4 0.0304 0.7250 0.9862 1
O O8 4 0.0892 0.1082 0.9191 1
O O9 4 0.1245 0.5464 0.8867 1
O O10 4 0.2049 0.7142 0.2340 1
O O11 4 0.2340 0.5269 0.6478 1
O O12 4 0.3162 0.5335 0.1331 1
O O13 4 0.3195 0.0836 0.8082 1
O O14 4 0.3234 0.6225 0.5101 1
O O15 4 0.4338 0.1541 0.4307 1
O O16 4 0.4473 0.1526 0.1330 1
] | 5.946 | 0.0 | 0.7168 | 0.0 |
MP | SrLi2Nb2O7 | data_[Sr4Li8Nb8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [18.3353]
_cell_length_b [5.6766]
_cell_length_c [5.6656]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [SrLi2Nb2O7]
_chemical_formula_sum '[Sr4 Li8 Nb8 O28]'
_cell_volume [589.6870]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.2551 0.7500 1
Li Li1 8 0.2384 0.5000 0.0000 1
Nb Nb2 8 0.1154 0.2462 0.2500 1
O O3 8 0.0948 0.0000 0.0000 1
O O4 8 0.1163 0.5000 0.0000 1
O O5 8 0.2182 0.2189 0.2500 1
O O6 4 0.0000 0.2970 0.2500 1
] | 1.661 | 0.011 | 0.415 | 0.0164 |
MP | C | data_[C8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [3.5737]
_cell_length_b [3.5737]
_cell_length_c [3.5737]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [C]
_chemical_formula_sum '[C8]'
_cell_volume [45.6413]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 8 0.0000 0.0000 0.5000 1
] | 4.114 | 0.138 | 0.6247 | 0.1185 |
MP | Cs2GeTe4 | data_[Cs8Ge4Te16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ge 2.0100 1.2500 0.7700
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.8766]
_cell_length_b [11.8232]
_cell_length_c [7.7378]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cs2GeTe4]
_chemical_formula_sum '[Cs8 Ge4 Te16]'
_cell_volume [1178.0183]
_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 0.1457 0.0557 0.9018 1
Ge Ge1 4 0.0632 0.7500 0.5071 1
Te Te2 8 0.0671 0.0774 0.4140 1
Te Te3 4 0.1181 0.7500 0.1829 1
Te Te4 4 0.2111 0.7500 0.7429 1
] | 0.538 | 0.0 | 0.2151 | 0.0 |
MP | NaMg30CO32 | data_[Na1Mg30C1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.5265]
_cell_length_b [8.5265]
_cell_length_c [8.4583]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [NaMg30CO32]
_chemical_formula_sum '[Na1 Mg30 C1 O32]'
_cell_volume [614.9274]
_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 0.0000 1
Mg Mg1 8 0.0000 0.2511 0.2505 1
Mg Mg2 8 0.2500 0.5000 0.2495 1
Mg Mg3 4 0.2478 0.2478 0.5000 1
Mg Mg4 4 0.2487 0.2487 0.0000 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
C C9 1 0.0000 0.0000 0.5000 1
O O10 8 0.2488 0.2488 0.2508 1
O O11 4 0.0000 0.2454 0.5000 1
O O12 4 0.0000 0.2602 0.0000 1
O O13 4 0.0000 0.5000 0.2542 1
O O14 4 0.2485 0.5000 0.5000 1
O O15 4 0.2516 0.5000 0.0000 1
O O16 2 0.0000 0.0000 0.2870 1
O O17 2 0.5000 0.5000 0.2515 1
] | 0.478 | 0.144 | 0.199 | 0.1224 |
MP | Pr16Si16N27Cl3O14 | data_[Pr32Si32N54Cl6O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [10.5204]
_cell_length_b [10.5277]
_cell_length_c [20.9895]
_cell_angle_alpha [90.2640]
_cell_angle_beta [90.3707]
_cell_angle_gamma [90.2074]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Pr16Si16N27Cl3O14]
_chemical_formula_sum '[Pr32 Si32 N54 Cl6 O28]'
_cell_volume [2324.6227]
_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
[
Pr Pr0 1 0.0393 0.8228 0.8450 1
Pr Pr1 1 0.0431 0.8168 0.3453 1
Pr Pr2 1 0.1014 0.1035 0.5521 1
Pr Pr3 1 0.1780 0.1886 0.2245 1
Pr Pr4 1 0.1873 0.1989 0.7317 1
Pr Pr5 1 0.1923 0.4410 0.0875 1
Pr Pr6 1 0.2171 0.4707 0.5852 1
Pr Pr7 1 0.3015 0.5301 0.8439 1
Pr Pr8 1 0.3111 0.5400 0.3420 1
Pr Pr9 1 0.3114 0.8177 0.9802 1
Pr Pr10 1 0.3210 0.7846 0.4852 1
Pr Pr11 1 0.3984 0.9032 0.3023 1
Pr Pr12 1 0.4092 0.8937 0.8014 1
Pr Pr13 1 0.4493 0.1762 0.0942 1
Pr Pr14 1 0.4577 0.1808 0.5942 1
Pr Pr15 1 0.5283 0.6780 0.6385 1
Pr Pr16 1 0.5432 0.6840 0.1538 1
Pr Pr17 1 0.6106 0.3923 0.9497 1
Pr Pr18 1 0.6183 0.3960 0.4455 1
Pr Pr19 1 0.6736 0.3037 0.7720 1
Pr Pr20 1 0.6847 0.3097 0.2720 1
Pr Pr21 1 0.6928 0.0523 0.4107 1
Pr Pr22 1 0.6934 0.0482 0.9132 1
Pr Pr23 1 0.7971 0.9625 0.6559 1
Pr Pr24 1 0.8154 0.6978 0.5173 1
Pr Pr25 1 0.8198 0.9582 0.1538 1
Pr Pr26 1 0.8252 0.6890 0.0254 1
Pr Pr27 1 0.8509 0.6454 0.6783 1
Pr Pr28 1 0.8881 0.6052 0.1988 1
Pr Pr29 1 0.9460 0.3204 0.4031 1
Pr Pr30 1 0.9592 0.3011 0.9141 1
Pr Pr31 1 0.9615 0.4685 0.7712 1
Si Si32 1 0.0726 0.5712 0.4634 1
Si Si33 1 0.0741 0.7546 0.5936 1
Si Si34 1 0.0755 0.5708 0.9646 1
Si Si35 1 0.0800 0.7411 0.0985 1
Si Si36 1 0.1965 0.0752 0.3729 1
Si Si37 1 0.2009 0.0788 0.8697 1
Si Si38 1 0.2426 0.3021 0.4584 1
Si Si39 1 0.2491 0.3011 0.9581 1
Si Si40 1 0.2539 0.6969 0.7108 1
Si Si41 1 0.2624 0.6956 0.2117 1
Si Si42 1 0.3028 0.9223 0.6230 1
Si Si43 1 0.3063 0.9174 0.1244 1
Si Si44 1 0.4180 0.2547 0.3473 1
Si Si45 1 0.4207 0.2530 0.8468 1
Si Si46 1 0.4280 0.4272 0.2141 1
Si Si47 1 0.4282 0.4283 0.7133 1
Si Si48 1 0.5704 0.9282 0.5346 1
Si Si49 1 0.5705 0.9260 0.0366 1
Si Si50 1 0.5800 0.7542 0.9022 1
Si Si51 1 0.5802 0.7586 0.4002 1
Si Si52 1 0.6899 0.4190 0.1287 1
Si Si53 1 0.6936 0.4234 0.6275 1
Si Si54 1 0.7382 0.1990 0.0416 1
Si Si55 1 0.7470 0.1981 0.5398 1
Si Si56 1 0.7497 0.8081 0.7856 1
Si Si57 1 0.7547 0.8071 0.2893 1
Si Si58 1 0.8034 0.5799 0.3754 1
Si Si59 1 0.8075 0.5817 0.8764 1
Si Si60 1 0.9162 0.2483 0.1534 1
Si Si61 1 0.9256 0.2523 0.6521 1
Si Si62 1 0.9286 0.0706 0.2856 1
Si Si63 1 0.9298 0.0720 0.7849 1
N N64 1 0.0596 0.6237 0.0417 1
N N65 1 0.0631 0.6346 0.5385 1
N N66 1 0.0778 0.0484 0.3175 1
N N67 1 0.0804 0.0478 0.8155 1
N N68 1 0.1361 0.4219 0.4717 1
N N69 1 0.1419 0.4231 0.9704 1
N N70 1 0.1543 0.1684 0.4370 1
N N71 1 0.1609 0.1784 0.9289 1
N N72 1 0.1784 0.8733 0.5743 1
N N73 1 0.1898 0.8491 0.0793 1
N N74 1 0.3237 0.1275 0.3264 1
N N75 1 0.3327 0.1221 0.8234 1
N N76 1 0.3375 0.8305 0.6891 1
N N77 1 0.3525 0.5718 0.7192 1
N N78 1 0.3536 0.8217 0.1882 1
N N79 1 0.3630 0.5744 0.2245 1
N N80 1 0.3683 0.3473 0.4113 1
N N81 1 0.3762 0.3460 0.9109 1
N N82 1 0.4238 0.9431 0.0696 1
N N83 1 0.4254 0.9445 0.5702 1
N N84 1 0.4437 0.3636 0.2884 1
N N85 1 0.4454 0.3641 0.7879 1
N N86 1 0.5491 0.8632 0.9615 1
N N87 1 0.5496 0.8674 0.4594 1
N N88 1 0.5752 0.4544 0.1840 1
N N89 1 0.5774 0.4472 0.6840 1
N N90 1 0.6268 0.8508 0.3355 1
N N91 1 0.6302 0.0756 0.0285 1
N N92 1 0.6334 0.8499 0.8400 1
N N93 1 0.6387 0.0743 0.5294 1
N N94 1 0.6394 0.3258 0.0665 1
N N95 1 0.6476 0.3123 0.5720 1
N N96 1 0.6754 0.6258 0.9212 1
N N97 1 0.6761 0.6361 0.4218 1
N N98 1 0.6887 0.7730 0.7109 1
N N99 1 0.7242 0.5699 0.5945 1
N N100 1 0.7605 0.4285 0.3545 1
N N101 1 0.7789 0.2424 0.9655 1
N N102 1 0.7848 0.2428 0.4642 1
N N103 1 0.7963 0.4299 0.8421 1
N N104 1 0.8187 0.3742 0.1757 1
N N105 1 0.8297 0.3789 0.6768 1
N N106 1 0.8485 0.6812 0.3148 1
N N107 1 0.8514 0.1567 0.0949 1
N N108 1 0.8521 0.6810 0.8128 1
N N109 1 0.8639 0.9254 0.7732 1
N N110 1 0.8662 0.9223 0.2753 1
N N111 1 0.8768 0.1598 0.5877 1
N N112 1 0.9240 0.5626 0.4315 1
N N113 1 0.9264 0.5615 0.9327 1
N N114 1 0.9273 0.8052 0.6141 1
N N115 1 0.9312 0.7753 0.1243 1
N N116 1 0.9482 0.1399 0.2132 1
N N117 1 0.9511 0.1484 0.7137 1
Cl Cl118 1 0.0814 0.4313 0.2862 1
Cl Cl119 1 0.4232 0.5840 0.0371 1
Cl Cl120 1 0.5604 0.0763 0.7131 1
Cl Cl121 1 0.5757 0.0685 0.2141 1
Cl Cl122 1 0.9192 0.9155 0.9605 1
Cl Cl123 1 0.9312 0.9325 0.4596 1
O O124 1 0.0611 0.3092 0.1407 1
O O125 1 0.0747 0.2996 0.6346 1
O O126 1 0.1320 0.6645 0.6596 1
O O127 1 0.1339 0.3812 0.8047 1
O O128 1 0.1405 0.6500 0.1638 1
O O129 1 0.1651 0.6661 0.9195 1
O O130 1 0.1672 0.6601 0.4171 1
O O131 1 0.1926 0.7197 0.7827 1
O O132 1 0.2081 0.7363 0.2833 1
O O133 1 0.2410 0.9263 0.3927 1
O O134 1 0.2427 0.9286 0.8897 1
O O135 1 0.2589 0.0713 0.6424 1
O O136 1 0.2794 0.0607 0.1550 1
O O137 1 0.2897 0.2657 0.5336 1
O O138 1 0.3066 0.2794 0.0316 1
O O139 1 0.3380 0.3356 0.1671 1
O O140 1 0.3407 0.3332 0.6663 1
O O141 1 0.3744 0.6178 0.5546 1
O O142 1 0.4315 0.7111 0.8780 1
O O143 1 0.4316 0.7110 0.3791 1
O O144 1 0.5658 0.2099 0.3682 1
O O145 1 0.5701 0.2104 0.8665 1
O O146 1 0.6612 0.8349 0.5776 1
O O147 1 0.6635 0.8328 0.0809 1
O O148 1 0.7091 0.7586 0.2158 1
O O149 1 0.7325 0.5672 0.1056 1
O O150 1 0.8361 0.1589 0.3319 1
O O151 1 0.8384 0.1584 0.8325 1
] | 2.233 | 0.04 | 0.4798 | 0.0456 |
MP | FeAs(H2O3)2 | data_[Fe8As8H32O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
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 [Pbca]
_cell_length_a [9.0450]
_cell_length_b [10.1036]
_cell_length_c [10.5658]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [FeAs(H2O3)2]
_chemical_formula_sum '[Fe8 As8 H32 O48]'
_cell_volume [965.5740]
_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
[
Fe Fe0 8 0.1468 0.6824 0.6287 1
As As1 8 0.0349 0.1365 0.1497 1
H H2 8 0.1393 0.0936 0.4744 1
H H3 8 0.1666 0.1008 0.8164 1
H H4 8 0.1828 0.6721 0.8706 1
H H5 8 0.1980 0.5254 0.0666 1
O O6 8 0.0019 0.5311 0.6413 1
O O7 8 0.0059 0.1969 0.2995 1
O O8 8 0.0834 0.7206 0.4506 1
O O9 8 0.1718 0.0714 0.5605 1
O O10 8 0.2175 0.1605 0.1079 1
O O11 8 0.2256 0.6151 0.8015 1
] | 2.878 | 0.001 | 0.5384 | 0.0024 |
MP | EuMg(BO2)5 | data_[Eu4Mg4B20O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7847]
_cell_length_b [7.6787]
_cell_length_c [12.6726]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.3859]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [EuMg(BO2)5]
_chemical_formula_sum '[Eu4 Mg4 B20 O40]'
_cell_volume [641.3586]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Eu Eu0 4 0.0478 0.1861 0.2380 1
Mg Mg1 4 0.4776 0.5903 0.8742 1
B B2 4 0.0911 0.6741 0.6049 1
B B3 4 0.1573 0.5986 0.0007 1
B B4 4 0.2749 0.0322 0.0551 1
B B5 4 0.3475 0.5774 0.2603 1
B B6 4 0.4806 0.1856 0.9124 1
O O7 4 0.0294 0.7248 0.9839 1
O O8 4 0.0888 0.1076 0.9200 1
O O9 4 0.1221 0.5476 0.8835 1
O O10 4 0.2043 0.7134 0.2322 1
O O11 4 0.2352 0.5294 0.6471 1
O O12 4 0.3161 0.5324 0.1313 1
O O13 4 0.3182 0.0846 0.8068 1
O O14 4 0.3246 0.6244 0.5103 1
O O15 4 0.4324 0.1533 0.4311 1
O O16 4 0.4479 0.1516 0.1335 1
] | 0.012 | 0.007 | 0.0122 | 0.0115 |
MP | ZrO2 | data_[Zr8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [20.0840]
_cell_length_b [3.2868]
_cell_length_c [5.0483]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ZrO2]
_chemical_formula_sum '[Zr8 O16]'
_cell_volume [333.2501]
_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
[
Zr Zr0 4 0.0694 0.2500 0.4251 1
Zr Zr1 4 0.1894 0.7500 0.9242 1
O O2 4 0.0125 0.7500 0.2928 1
O O3 4 0.1191 0.7500 0.6160 1
O O4 4 0.1380 0.2500 0.1071 1
O O5 4 0.2393 0.2500 0.7439 1
] | 3.617 | 0.088 | 0.5932 | 0.0842 |
MP | K2In3CuSe6 | data_[K16In24Cu8Se48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
In 1.7800 1.5500 0.9400
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.6652]
_cell_length_b [11.6691]
_cell_length_c [21.7228]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.6500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K2In3CuSe6]
_chemical_formula_sum '[K16 In24 Cu8 Se48]'
_cell_volume [2930.6435]
_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 0.0786 0.3162 0.5832 1
K K1 8 0.1619 0.0580 0.9169 1
In In2 8 0.0339 0.3123 0.3848 1
In In3 8 0.2166 0.0626 0.1150 1
In In4 4 0.0000 0.0635 0.2500 1
In In5 4 0.0000 0.4389 0.7500 1
Cu Cu6 8 0.2493 0.3125 0.2500 1
Se Se7 8 0.0755 0.1905 0.0402 1
Se Se8 8 0.1048 0.0778 0.6803 1
Se Se9 8 0.1236 0.4399 0.1806 1
Se Se10 8 0.1392 0.2971 0.8197 1
Se Se11 8 0.1585 0.1846 0.3193 1
Se Se12 8 0.1805 0.4340 0.4600 1
] | 1.203 | 0.0 | 0.3495 | 0.0 |
MP | SiO2 | data_[Si16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ccce]
_cell_length_a [7.8578]
_cell_length_b [8.4377]
_cell_length_c [11.3143]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [68]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si16 O32]'
_cell_volume [750.1600]
_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
[
Si Si0 16 0.1956 0.4359 0.3788 1
O O1 8 0.0000 0.0000 0.1138 1
O O2 8 0.2113 0.0000 0.5000 1
O O3 8 0.2500 0.0000 0.2500 1
O O4 8 0.2500 0.2500 0.3772 1
] | 4.816 | 0.166 | 0.6638 | 0.136 |
MP | Li6VSn3(PO4)6 | data_[Li6V1Sn3P6O24]
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
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.6039]
_cell_length_b [8.6319]
_cell_length_c [8.6490]
_cell_angle_alpha [64.2493]
_cell_angle_beta [64.5382]
_cell_angle_gamma [64.4109]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li6VSn3(PO4)6]
_chemical_formula_sum '[Li6 V1 Sn3 P6 O24]'
_cell_volume [498.0655]
_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 0.1493 0.7700 0.3187 1
Li Li1 1 0.2534 0.6312 0.8448 1
Li Li2 1 0.3155 0.1453 0.7716 1
Li Li3 1 0.5210 0.4833 0.4814 1
Li Li4 1 0.7693 0.3238 0.1480 1
Li Li5 1 0.9751 0.0181 0.0145 1
V V6 1 0.1524 0.1544 0.1525 1
Sn Sn7 1 0.3342 0.3347 0.3354 1
Sn Sn8 1 0.6426 0.6458 0.6373 1
Sn Sn9 1 0.8538 0.8567 0.8519 1
P P10 1 0.0460 0.4510 0.7584 1
P P11 1 0.2527 0.9336 0.5729 1
P P12 1 0.4424 0.7561 0.0363 1
P P13 1 0.5794 0.2548 0.9291 1
P P14 1 0.7574 0.0429 0.4465 1
P P15 1 0.9266 0.5794 0.2539 1
O O16 1 0.0291 0.6068 0.8168 1
O O17 1 0.0458 0.2737 0.9191 1
O O18 1 0.0595 0.5888 0.3218 1
O O19 1 0.1015 0.8975 0.7591 1
O O20 1 0.1990 0.9870 0.4069 1
O O21 1 0.2308 0.4167 0.6130 1
O O22 1 0.2701 0.9221 0.0455 1
O O23 1 0.3180 0.0665 0.5843 1
O O24 1 0.3961 0.7389 0.5868 1
O O25 1 0.4092 0.2028 0.9868 1
O O26 1 0.4201 0.6151 0.2256 1
O O27 1 0.4589 0.6879 0.8869 1
O O28 1 0.5742 0.4091 0.7432 1
O O29 1 0.5940 0.3181 0.0616 1
O O30 1 0.6148 0.8065 0.9773 1
O O31 1 0.6151 0.2325 0.4228 1
O O32 1 0.6823 0.8916 0.4849 1
O O33 1 0.7370 0.5840 0.4006 1
O O34 1 0.7597 0.0983 0.8981 1
O O35 1 0.8280 0.9949 0.6027 1
O O36 1 0.8801 0.5072 0.6975 1
O O37 1 0.9063 0.7588 0.0924 1
O O38 1 0.9151 0.0507 0.2666 1
O O39 1 0.9842 0.4123 0.1978 1
] | 1.539 | 0.084 | 0.399 | 0.0813 |
MP | As4Se3 | data_[As16Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.9304]
_cell_length_b [8.5632]
_cell_length_c [11.0107]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [As4Se3]
_chemical_formula_sum '[As16 Se12]'
_cell_volume [936.3088]
_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
[
As As0 8 0.1454 0.6024 0.7875 1
As As1 4 0.0098 0.2500 0.0738 1
As As2 4 0.1602 0.2500 0.5577 1
Se Se3 8 0.1678 0.0381 0.4137 1
Se Se4 4 0.1057 0.7500 0.1152 1
] | 1.613 | 0.003 | 0.4088 | 0.0058 |
MP | Te6RuBr8 | data_[Te24Ru4Br32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Ru 2.2000 1.3000 0.6610
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.8333]
_cell_length_b [17.1260]
_cell_length_c [15.0602]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.6380]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Te6RuBr8]
_chemical_formula_sum '[Te24 Ru4 Br32]'
_cell_volume [2182.1713]
_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 0.0351 0.5773 0.6378 1
Te Te1 4 0.0614 0.2324 0.1766 1
Te Te2 4 0.1159 0.5784 0.2507 1
Te Te3 4 0.2001 0.5898 0.5282 1
Te Te4 4 0.2303 0.0771 0.0705 1
Te Te5 4 0.3042 0.0600 0.3490 1
Ru Ru6 4 0.0554 0.0780 0.1609 1
Br Br7 4 0.0819 0.5278 0.8993 1
Br Br8 4 0.1093 0.7409 0.0313 1
Br Br9 4 0.2333 0.2192 0.3944 1
Br Br10 4 0.3024 0.7003 0.3664 1
Br Br11 4 0.3078 0.2148 0.6800 1
Br Br12 4 0.3267 0.0277 0.8528 1
Br Br13 4 0.3800 0.5872 0.8319 1
Br Br14 4 0.4595 0.6117 0.1642 1
] | 1.404 | 0.049 | 0.3801 | 0.0535 |
MP | Li7Co(OF)3 | data_[Li7Co1O3F3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2897]
_cell_length_b [5.6806]
_cell_length_c [5.7603]
_cell_angle_alpha [64.9419]
_cell_angle_beta [69.0987]
_cell_angle_gamma [62.4822]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li7Co(OF)3]
_chemical_formula_sum '[Li7 Co1 O3 F3]'
_cell_volume [136.2371]
_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 0.1174 0.7785 0.5995 1
Li Li1 1 0.3810 0.3128 0.9869 1
Li Li2 1 0.4491 0.1420 0.6334 1
Li Li3 1 0.5168 0.8864 0.3762 1
Li Li4 1 0.6005 0.7623 0.9985 1
Li Li5 1 0.7868 0.4492 0.6694 1
Li Li6 1 0.8886 0.2278 0.3390 1
Co Co7 1 0.0592 0.9147 0.9951 1
O O8 1 0.2268 0.9579 0.2179 1
O O9 1 0.4249 0.7491 0.7545 1
O O10 1 0.7747 0.0788 0.7617 1
F F11 1 0.1146 0.4210 0.7466 1
F F12 1 0.5672 0.2267 0.2688 1
F F13 1 0.8520 0.5987 0.2655 1
] | 2.422 | 0.097 | 0.4983 | 0.0907 |
MP | Cr(OF)3 | data_[Cr1O3F3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.9841]
_cell_length_b [5.3848]
_cell_length_c [5.5644]
_cell_angle_alpha [116.7873]
_cell_angle_beta [105.3137]
_cell_angle_gamma [102.9752]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cr(OF)3]
_chemical_formula_sum '[Cr1 O3 F3]'
_cell_volume [117.9003]
_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
[
Cr Cr0 1 0.1103 0.0523 0.0115 1
O O1 1 0.0079 0.7027 0.8851 1
O O2 1 0.6217 0.8315 0.5006 1
O O3 1 0.6856 0.7777 0.2883 1
F F4 1 0.2757 0.1795 0.8256 1
F F5 1 0.4173 0.2205 0.3545 1
F F6 1 0.8815 0.2359 0.1344 1
] | 1.349 | 0.24 | 0.3721 | 0.1781 |
MP | CsGd(PO3)4 | data_[Cs4Gd4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Gd 1.2000 1.8000 1.0750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.5129]
_cell_length_b [9.0446]
_cell_length_c [13.0643]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.7435]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsGd(PO3)4]
_chemical_formula_sum '[Cs4 Gd4 P16 O48]'
_cell_volume [1032.9374]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.2217 0.0651 0.0393 1
Gd Gd1 4 0.3164 0.7259 0.8189 1
P P2 4 0.0324 0.0288 0.2863 1
P P3 4 0.2005 0.6076 0.0264 1
P P4 4 0.3271 0.1739 0.3669 1
P P5 4 0.3883 0.0911 0.7425 1
O O6 4 0.0448 0.5423 0.9061 1
O O7 4 0.0779 0.5823 0.7262 1
O O8 4 0.1230 0.5967 0.2924 1
O O9 4 0.1601 0.1600 0.3466 1
O O10 4 0.1636 0.7106 0.0966 1
O O11 4 0.2685 0.0475 0.6002 1
O O12 4 0.2815 0.2069 0.7580 1
O O13 4 0.2983 0.6654 0.9847 1
O O14 4 0.3695 0.0318 0.3340 1
O O15 4 0.4225 0.5408 0.3236 1
O O16 4 0.4306 0.2439 0.4904 1
O O17 4 0.4813 0.6747 0.7460 1
] | 3.418 | 0.0 | 0.5795 | 0.0 |
MP | NaH8SeNO6 | data_[Na4H32Se4N4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.4272]
_cell_length_b [8.4709]
_cell_length_c [13.2252]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [NaH8SeNO6]
_chemical_formula_sum '[Na4 H32 Se4 N4 O24]'
_cell_volume [720.0364]
_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 0.0952 0.7609 0.0108 1
H H1 4 0.0237 0.2904 0.1436 1
H H2 4 0.1270 0.4038 0.6703 1
H H3 4 0.1325 0.9226 0.2944 1
H H4 4 0.1389 0.9090 0.4227 1
H H5 4 0.1433 0.5281 0.5849 1
H H6 4 0.1925 0.2230 0.3109 1
H H7 4 0.2313 0.7568 0.3504 1
H H8 4 0.2382 0.3981 0.3462 1
Se Se9 4 0.1159 0.9044 0.6287 1
N N10 4 0.1195 0.8456 0.3560 1
O O11 4 0.1143 0.4239 0.8105 1
O O12 4 0.1285 0.7292 0.5730 1
O O13 4 0.1381 0.0434 0.5392 1
O O14 4 0.1496 0.4124 0.5966 1
O O15 4 0.1774 0.2966 0.3687 1
O O16 4 0.1863 0.0816 0.2118 1
] | 4.06 | 0.085 | 0.6214 | 0.082 |
MP | Mg(NO3)2 | data_[Mg8N16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [7.5353]
_cell_length_b [15.3275]
_cell_length_c [7.4655]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Mg(NO3)2]
_chemical_formula_sum '[Mg8 N16 O48]'
_cell_volume [862.2522]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0197 0.3777 0.7878 1
Mg Mg1 4 0.0261 0.8736 0.7556 1
N N2 4 0.1383 0.7857 0.0936 1
N N3 4 0.1598 0.2935 0.1296 1
N N4 4 0.1700 0.5517 0.9375 1
N N5 4 0.1767 0.0470 0.9204 1
O O6 4 0.0394 0.5565 0.0426 1
O O7 4 0.0415 0.2369 0.1011 1
O O8 4 0.0418 0.7718 0.9585 1
O O9 4 0.0512 0.0502 0.0315 1
O O10 4 0.1400 0.7338 0.2248 1
O O11 4 0.1575 0.3645 0.0434 1
O O12 4 0.1722 0.4953 0.8141 1
O O13 4 0.1799 0.9867 0.8045 1
O O14 4 0.2008 0.1031 0.4234 1
O O15 4 0.2009 0.6037 0.4543 1
O O16 4 0.2190 0.2802 0.7423 1
O O17 4 0.2351 0.8534 0.0967 1
] | 3.553 | 0.007 | 0.5888 | 0.0115 |
MP | NaCr3O8 | data_[Na2Cr6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.7128]
_cell_length_b [5.5492]
_cell_length_c [7.0282]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0987]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NaCr3O8]
_chemical_formula_sum '[Na2 Cr6 O16]'
_cell_volume [339.8051]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.0000 0.5000 1
Cr Cr1 4 0.1427 0.5000 0.2243 1
Cr Cr2 2 0.0000 0.0000 0.0000 1
O O3 8 0.0326 0.2477 0.2045 1
O O4 4 0.2217 0.5000 0.4323 1
O O5 4 0.2237 0.0000 0.9437 1
] | 1.791 | 0.0 | 0.4311 | 0.0 |
MP | K2TmAgCl6 | data_[K8Tm4Ag4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Tm 1.2500 1.7500 1.0950
Ag 1.9300 1.6000 1.0867
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.6407]
_cell_length_b [10.6407]
_cell_length_c [10.6407]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2TmAgCl6]
_chemical_formula_sum '[K8 Tm4 Ag4 Cl24]'
_cell_volume [1204.7940]
_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
Tm Tm1 4 0.0000 0.0000 0.0000 1
Ag Ag2 4 0.0000 0.0000 0.5000 1
Cl Cl3 24 0.0000 0.0000 0.2435 1
] | 3.644 | 0.026 | 0.595 | 0.0325 |
MP | Na4Fe2C4SO16 | data_[Na32Fe16C32S8O128]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [13.7191]
_cell_length_b [13.8023]
_cell_length_c [14.3650]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Na4Fe2C4SO16]
_chemical_formula_sum '[Na32 Fe16 C32 S8 O128]'
_cell_volume [2720.1088]
_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 16 0.0000 0.2086 0.5000 1
Na Na1 16 0.0410 0.2500 0.7500 1
Fe Fe2 16 0.1250 0.1250 0.1250 1
C C3 32 0.0920 0.0905 0.9146 1
S S4 8 0.0000 0.0000 0.5000 1
O O5 32 0.0211 0.3489 0.6010 1
O O6 32 0.0637 0.4365 0.9412 1
O O7 32 0.1026 0.1485 0.2632 1
O O8 32 0.1083 0.0205 0.8563 1
] | 1.004 | 0.009 | 0.3156 | 0.014 |
MP | Li2V5O10 | data_[Li2V5O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1387]
_cell_length_b [5.1840]
_cell_length_c [7.7699]
_cell_angle_alpha [76.1346]
_cell_angle_beta [77.5922]
_cell_angle_gamma [76.3326]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2V5O10]
_chemical_formula_sum '[Li2 V5 O10]'
_cell_volume [192.4939]
_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 0.4566 0.2074 0.5994 1
Li Li1 1 0.5445 0.7856 0.3983 1
V V2 1 0.0165 0.8630 0.6858 1
V V3 1 0.0406 0.6946 0.1037 1
V V4 1 0.4982 0.9975 0.0040 1
V V5 1 0.9564 0.3084 0.8935 1
V V6 1 0.9868 0.1288 0.3149 1
O O7 1 0.1706 0.5126 0.6896 1
O O8 1 0.2072 0.3198 0.0541 1
O O9 1 0.2157 0.9509 0.8651 1
O O10 1 0.2199 0.0614 0.4960 1
O O11 1 0.2723 0.8183 0.2230 1
O O12 1 0.7340 0.2002 0.7829 1
O O13 1 0.7795 0.9340 0.5115 1
O O14 1 0.7816 0.0650 0.1302 1
O O15 1 0.7856 0.6782 0.9327 1
O O16 1 0.8341 0.4745 0.3154 1
] | 1.297 | 0.067 | 0.3643 | 0.0682 |
MP | KLi(PO3)2 | data_[K16Li16P32O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
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 [13.9511]
_cell_length_b [14.0297]
_cell_length_c [12.0153]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2732]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KLi(PO3)2]
_chemical_formula_sum '[K16 Li16 P32 O96]'
_cell_volume [2351.7218]
_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
[
K K0 8 0.1274 0.1261 0.9713 1
K K1 8 0.1549 0.3762 0.5443 1
Li Li2 8 0.0693 0.1867 0.4322 1
Li Li3 8 0.1920 0.4199 0.8724 1
P P4 8 0.0795 0.3690 0.0990 1
P P5 8 0.1504 0.0966 0.6633 1
P P6 8 0.2087 0.2607 0.2482 1
P P7 4 0.0000 0.0343 0.2500 1
P P8 4 0.0000 0.4802 0.7500 1
O O9 8 0.0011 0.0856 0.1409 1
O O10 8 0.0035 0.4485 0.1429 1
O O11 8 0.0205 0.2939 0.0421 1
O O12 8 0.0840 0.1514 0.5890 1
O O13 8 0.0908 0.0381 0.7577 1
O O14 8 0.0931 0.4275 0.7588 1
O O15 8 0.1198 0.3302 0.2178 1
O O16 8 0.1586 0.4168 0.0353 1
O O17 8 0.1918 0.2280 0.3659 1
O O18 8 0.1997 0.1680 0.7544 1
O O19 8 0.2246 0.0335 0.6113 1
O O20 8 0.2251 0.1910 0.1561 1
] | 5.494 | 0.0 | 0.6968 | 0.0 |
MP | K2NaInSb2 | data_[K16Na8In8Sb16]
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
In 1.7800 1.5500 0.9400
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [14.2383]
_cell_length_b [16.6438]
_cell_length_c [7.0894]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [K2NaInSb2]
_chemical_formula_sum '[K16 Na8 In8 Sb16]'
_cell_volume [1680.0416]
_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 0.0000 0.1718 0.7209 1
K K1 8 0.2500 0.1738 0.2500 1
Na Na2 8 0.1191 0.0000 0.5000 1
In In3 8 0.1322 0.0000 0.0000 1
Sb Sb4 8 0.0000 0.1058 0.2061 1
Sb Sb5 8 0.2500 0.1059 0.7500 1
] | 0.581 | 0.0 | 0.2261 | 0.0 |
MP | Cs2TcF6 | data_[Cs2Tc1F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Tc 1.9000 1.3500 0.7417
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.3612]
_cell_length_b [6.3612]
_cell_length_c [5.1575]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Cs2TcF6]
_chemical_formula_sum '[Cs2 Tc1 F6]'
_cell_volume [180.7386]
_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 0.2986 1
Tc Tc1 1 0.0000 0.0000 0.0000 1
F F2 6 0.1494 0.2988 0.7882 1
] | 1.811 | 0.0 | 0.4335 | 0.0 |
MP | LiMnF5 | data_[Li2Mn2F10]
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 [Pmmn]
_cell_length_a [6.8335]
_cell_length_b [7.0897]
_cell_length_c [3.7904]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [LiMnF5]
_chemical_formula_sum '[Li2 Mn2 F10]'
_cell_volume [183.6338]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.5000 0.9631 1
Mn Mn1 2 0.0000 0.0000 0.7586 1
F F2 4 0.0000 0.2553 0.7520 1
F F3 4 0.2367 0.5000 0.2393 1
F F4 2 0.0000 0.0000 0.2565 1
] | 0.79 | 0.023 | 0.2739 | 0.0295 |
MP | LiCuF2 | data_[Li3Cu3F6]
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 [R-3m]
_cell_length_a [2.9538]
_cell_length_b [2.9538]
_cell_length_c [17.6076]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [LiCuF2]
_chemical_formula_sum '[Li3 Cu3 F6]'
_cell_volume [133.0451]
_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 3 -0.0000 -0.0000 0.5000 1
Cu Cu1 3 0.0000 0.0000 0.0000 1
F F2 6 0.0000 0.0000 0.1050 1
] | 1.894 | 0.045 | 0.4432 | 0.0501 |
MP | CsTa(PO4)2 | data_[Cs2Ta2P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ta 1.5000 1.4500 0.8200
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 [8.8455]
_cell_length_b [5.2909]
_cell_length_c [9.0169]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.2795]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CsTa(PO4)2]
_chemical_formula_sum '[Cs2 Ta2 P4 O16]'
_cell_volume [421.3004]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.0000 0.0000 0.5000 1
Ta Ta1 2 0.0000 0.0000 0.0000 1
P P2 4 0.1449 0.5000 0.8082 1
O O3 8 0.0514 0.2634 0.8541 1
O O4 4 0.1761 0.5000 0.6475 1
O O5 4 0.2086 0.0000 0.0848 1
] | 3.386 | 0.0 | 0.5772 | 0.0 |
MP | Li3CrSiBO7 | data_[Li6Cr2Si2B2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
Si 1.9000 1.1000 0.5400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.0979]
_cell_length_b [6.2853]
_cell_length_c [8.3556]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.2792]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li3CrSiBO7]
_chemical_formula_sum '[Li6 Cr2 Si2 B2 O14]'
_cell_volume [266.5912]
_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 0.2602 0.0027 0.2507 1
Li Li1 2 0.2337 0.7500 0.6020 1
Cr Cr2 2 0.2013 0.2500 0.8170 1
Si Si3 2 0.2773 0.7500 0.9276 1
B B4 2 0.2911 0.2500 0.5384 1
O O5 4 0.1815 0.5524 0.8051 1
O O6 2 0.0353 0.2500 0.5850 1
O O7 2 0.1338 0.7500 0.0941 1
O O8 2 0.3673 0.2500 0.3886 1
O O9 2 0.4028 0.2500 0.0299 1
O O10 2 0.4771 0.2500 0.6767 1
] | 1.218 | 0.086 | 0.3519 | 0.0827 |
MP | CsK2As | data_[Cs2K4As2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
K 0.8200 2.2000 1.5200
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [15.5228]
_cell_length_b [15.5518]
_cell_length_c [22.3595]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [CsK2As]
_chemical_formula_sum '[Cs2 K4 As2]'
_cell_volume [5397.7397]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.0000 0.5000 0.5000 1
K K1 4 0.2014 0.0000 0.0000 1
As As2 2 0.0000 0.0000 0.0000 1
] | 0.001 | 0.973 | 0.0017 | 0.447 |
MP | ErHSe | data_[Er1H1Se1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [3.8069]
_cell_length_b [3.8069]
_cell_length_c [3.8811]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [ErHSe]
_chemical_formula_sum '[Er1 H1 Se1]'
_cell_volume [48.7130]
_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 1 0.0000 0.0000 0.0000 1
H H1 1 0.3333 0.6667 0.0000 1
Se Se2 1 0.6667 0.3333 0.5000 1
] | 1.482 | 0.0 | 0.3912 | 0.0 |
MP | CaGeO3 | data_[Ca1Ge1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.7832]
_cell_length_b [3.7832]
_cell_length_c [3.7832]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [CaGeO3]
_chemical_formula_sum '[Ca1 Ge1 O3]'
_cell_volume [54.1490]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0000 0.0000 0.0000 1
Ge Ge1 1 0.5000 0.5000 0.5000 1
O O2 3 0.0000 0.5000 0.5000 1
] | 0.502 | 0.171 | 0.2056 | 0.139 |
MP | Al24Tl10Cd7(SiO4)24 | data_[Al24Tl10Cd7Si24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Tl 1.6200 1.9000 1.3325
Cd 1.6900 1.5500 1.0900
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [17.7900]
_cell_length_b [17.7952]
_cell_length_c [17.8219]
_cell_angle_alpha [89.7434]
_cell_angle_beta [60.0766]
_cell_angle_gamma [60.0270]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Al24Tl10Cd7(SiO4)24]
_chemical_formula_sum '[Al24 Tl10 Cd7 Si24 O96]'
_cell_volume [4004.5179]
_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
[
Al Al0 1 0.0720 0.0346 0.1372 1
Al Al1 1 0.0735 0.3981 0.7868 1
Al Al2 1 0.1090 0.7861 0.0302 1
Al Al3 1 0.1094 0.6049 0.8616 1
Al Al4 1 0.2386 0.3980 0.9721 1
Al Al5 1 0.2401 0.8629 0.7901 1
Al Al6 1 0.2562 0.2091 0.1369 1
Al Al7 1 0.2598 0.0291 0.6022 1
Al Al8 1 0.3894 0.1396 0.3947 1
Al Al9 1 0.3906 0.9689 0.2144 1
Al Al10 1 0.4266 0.8637 0.9705 1
Al Al11 1 0.4267 0.2132 0.6024 1
Al Al12 1 0.5756 0.1389 0.0292 1
Al Al13 1 0.5765 0.7838 0.3942 1
Al Al14 1 0.6055 0.0329 0.7897 1
Al Al15 1 0.6076 0.8614 0.6024 1
Al Al16 1 0.7432 0.7870 0.8617 1
Al Al17 1 0.7467 0.9688 0.3935 1
Al Al18 1 0.7552 0.6057 0.0311 1
Al Al19 1 0.7559 0.1395 0.2132 1
Al Al20 1 0.8950 0.2099 0.9678 1
Al Al21 1 0.8967 0.3942 0.1382 1
Al Al22 1 0.9242 0.9707 0.8610 1
Al Al23 1 0.9250 0.6050 0.2149 1
Tl Tl24 1 0.0006 0.7488 0.2489 1
Tl Tl25 1 0.0024 0.7455 0.7491 1
Tl Tl26 1 0.2439 0.4080 0.1629 1
Tl Tl27 1 0.2443 0.8483 0.1642 1
Tl Tl28 1 0.2488 0.8422 0.5920 1
Tl Tl29 1 0.4983 0.2511 0.2527 1
Tl Tl30 1 0.5019 0.7486 0.2490 1
Tl Tl31 1 0.6857 0.4069 0.1624 1
Tl Tl32 1 0.8165 0.8427 0.5920 1
Tl Tl33 1 0.9894 0.2553 0.2659 1
Cd Cd34 1 0.0616 0.2245 0.7782 1
Cd Cd35 1 0.4362 0.2239 0.7776 1
Cd Cd36 1 0.4398 0.8394 0.7809 1
Cd Cd37 1 0.5042 0.9985 0.0054 1
Cd Cd38 1 0.5068 0.9982 0.4883 1
Cd Cd39 1 0.9920 0.9984 0.0051 1
Cd Cd40 1 0.9944 0.5081 0.0032 1
Si Si41 1 0.0688 0.3955 0.1408 1
Si Si42 1 0.0711 0.0345 0.7899 1
Si Si43 1 0.1058 0.7904 0.8561 1
Si Si44 1 0.1058 0.6046 0.0385 1
Si Si45 1 0.2424 0.8625 0.9677 1
Si Si46 1 0.2439 0.3969 0.7903 1
Si Si47 1 0.2555 0.0349 0.1395 1
Si Si48 1 0.2558 0.2098 0.6036 1
Si Si49 1 0.3928 0.1448 0.2095 1
Si Si50 1 0.3941 0.9609 0.3954 1
Si Si51 1 0.4281 0.2101 0.9657 1
Si Si52 1 0.4294 0.8604 0.6041 1
Si Si53 1 0.5661 0.7895 0.0378 1
Si Si54 1 0.5685 0.1425 0.3953 1
Si Si55 1 0.6051 0.8621 0.7900 1
Si Si56 1 0.6056 0.0330 0.6038 1
Si Si57 1 0.7475 0.9634 0.8558 1
Si Si58 1 0.7486 0.7888 0.3960 1
Si Si59 1 0.7524 0.6024 0.2108 1
Si Si60 1 0.7527 0.1439 0.0362 1
Si Si61 1 0.8946 0.3962 0.9674 1
Si Si62 1 0.8961 0.2095 0.1391 1
Si Si63 1 0.9313 0.6048 0.8580 1
Si Si64 1 0.9355 0.9622 0.2102 1
O O65 1 0.0002 0.1464 0.8471 1
O O66 1 0.0005 0.5052 0.7826 1
O O67 1 0.0030 0.0038 0.7828 1
O O68 1 0.0070 0.8549 0.1462 1
O O69 1 0.0071 0.4941 0.2132 1
O O70 1 0.0072 0.6372 0.8470 1
O O71 1 0.0074 0.6396 0.1461 1
O O72 1 0.0076 0.8542 0.8465 1
O O73 1 0.0132 0.9863 0.2104 1
O O74 1 0.0671 0.5929 0.9735 1
O O75 1 0.0701 0.8404 0.9585 1
O O76 1 0.1205 0.4020 0.0350 1
O O77 1 0.1229 0.9771 0.8437 1
O O78 1 0.1322 0.4036 0.8421 1
O O79 1 0.1326 0.6890 0.8460 1
O O80 1 0.1330 0.9676 0.0232 1
O O81 1 0.1341 0.6785 0.0220 1
O O82 1 0.1628 0.0167 0.6861 1
O O83 1 0.1632 0.3073 0.6854 1
O O84 1 0.1638 0.3211 0.1504 1
O O85 1 0.1719 0.0137 0.1494 1
O O86 1 0.2027 0.1447 0.1567 1
O O87 1 0.2060 0.1469 0.6423 1
O O88 1 0.2091 0.5038 0.0140 1
O O89 1 0.2098 0.7875 0.7774 1
O O90 1 0.2200 0.7867 0.9983 1
O O91 1 0.2222 0.4951 0.7855 1
O O92 1 0.2774 0.2138 0.5055 1
O O93 1 0.2818 0.9971 0.2121 1
O O94 1 0.2905 0.2221 0.2100 1
O O95 1 0.2908 0.9856 0.4965 1
O O96 1 0.2927 0.3592 0.8537 1
O O97 1 0.2951 0.8479 0.8549 1
O O98 1 0.3331 0.8489 0.9789 1
O O99 1 0.3373 0.3144 0.6930 1
O O100 1 0.3384 0.3129 0.9810 1
O O101 1 0.3387 0.8485 0.6809 1
O O102 1 0.3652 0.9774 0.3220 1
O O103 1 0.3652 0.1561 0.3114 1
O O104 1 0.3672 0.9773 0.0334 1
O O105 1 0.3682 0.1575 0.5962 1
O O106 1 0.3766 0.1560 0.0228 1
O O107 1 0.3786 0.9655 0.5982 1
O O108 1 0.4293 0.0410 0.1614 1
O O109 1 0.4320 0.0268 0.4067 1
O O110 1 0.4901 0.7870 0.0125 1
O O111 1 0.4921 0.1532 0.1455 1
O O112 1 0.4925 0.1529 0.3633 1
O O113 1 0.4925 0.8534 0.3615 1
O O114 1 0.4942 0.8530 0.1450 1
O O115 1 0.4962 0.7856 0.5064 1
O O116 1 0.4982 0.2160 0.9946 1
O O117 1 0.4998 0.2168 0.4951 1
O O118 1 0.5003 0.1522 0.8530 1
O O119 1 0.5028 0.8460 0.6434 1
O O120 1 0.5074 0.8475 0.8498 1
O O121 1 0.5087 0.1439 0.6415 1
O O122 1 0.5568 0.9672 0.8429 1
O O123 1 0.5572 0.9755 0.5983 1
O O124 1 0.6183 0.8406 0.9715 1
O O125 1 0.6239 0.0370 0.4044 1
O O126 1 0.6311 0.8489 0.6875 1
O O127 1 0.6317 0.0284 0.9586 1
O O128 1 0.6324 0.8386 0.4089 1
O O129 1 0.6326 0.0183 0.6798 1
O O130 1 0.6558 0.6883 0.0223 1
O O131 1 0.6586 0.1536 0.3198 1
O O132 1 0.6664 0.6763 0.3124 1
O O133 1 0.6679 0.1546 0.0193 1
O O134 1 0.7073 0.6383 0.1476 1
O O135 1 0.7088 0.1526 0.1437 1
O O136 1 0.7116 0.7870 0.7820 1
O O137 1 0.7125 0.0009 0.5056 1
O O138 1 0.7237 0.9896 0.7778 1
O O139 1 0.7254 0.7860 0.4975 1
O O140 1 0.7764 0.5007 0.2116 1
O O141 1 0.7775 0.2210 0.0091 1
O O142 1 0.7866 0.2197 0.2118 1
O O143 1 0.7881 0.4943 0.9984 1
O O144 1 0.7913 0.8557 0.8467 1
O O145 1 0.7929 0.8526 0.3616 1
O O146 1 0.8324 0.9802 0.8447 1
O O147 1 0.8336 0.6878 0.3222 1
O O148 1 0.8412 0.6804 0.8470 1
O O149 1 0.8467 0.9773 0.3120 1
O O150 1 0.8650 0.3142 0.1497 1
O O151 1 0.8675 0.5912 0.1616 1
O O152 1 0.8686 0.0405 0.9710 1
O O153 1 0.8699 0.3189 0.9788 1
O O154 1 0.8779 0.5946 0.9627 1
O O155 1 0.8806 0.0289 0.1610 1
O O156 1 0.9435 0.1562 0.0330 1
O O157 1 0.9436 0.4007 0.0242 1
O O158 1 0.9884 0.1522 0.1568 1
O O159 1 0.9913 0.3598 0.8561 1
O O160 1 0.9943 0.3600 0.1584 1
] | 2.672 | 0.032 | 0.521 | 0.0383 |
MP | LiMg30AlO32 | data_[Li1Mg30Al1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.4893]
_cell_length_b [8.4893]
_cell_length_c [8.4870]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [LiMg30AlO32]
_chemical_formula_sum '[Li1 Mg30 Al1 O32]'
_cell_volume [611.6469]
_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 0.5000 0.0000 1
Mg Mg1 8 0.0000 0.2515 0.2499 1
Mg Mg2 8 0.2538 0.5000 0.2475 1
Mg Mg3 4 0.2514 0.2514 0.5000 1
Mg Mg4 4 0.2541 0.2541 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.0000 1
Mg Mg6 2 0.0000 0.5000 0.5000 1
Mg Mg7 1 0.0000 0.0000 0.5000 1
Mg Mg8 1 0.5000 0.5000 0.5000 1
Al Al9 1 0.0000 0.0000 0.0000 1
O O10 8 0.2494 0.2494 0.2498 1
O O11 4 0.0000 0.2332 0.0000 1
O O12 4 0.0000 0.2469 0.5000 1
O O13 4 0.0000 0.5000 0.2489 1
O O14 4 0.2409 0.5000 0.0000 1
O O15 4 0.2480 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2357 1
O O17 2 0.5000 0.5000 0.2556 1
] | 4.431 | 0.012 | 0.643 | 0.0176 |
MP | LiGeBO4 | data_[Li2Ge2B2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ge 2.0100 1.2500 0.7700
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [4.5615]
_cell_length_b [4.5615]
_cell_length_c [6.9906]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [LiGeBO4]
_chemical_formula_sum '[Li2 Ge2 B2 O8]'
_cell_volume [145.4560]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.5000 1
Ge Ge1 2 0.0000 0.0000 0.0000 1
B B2 2 0.0000 0.5000 0.7500 1
O O3 8 0.1681 0.7130 0.8674 1
] | 4.526 | 0.004 | 0.6483 | 0.0073 |
MP | Ca(AlCl4)2 | data_[Ca8Al16Cl64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [11.6706]
_cell_length_b [11.6706]
_cell_length_c [19.9156]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [Ca(AlCl4)2]
_chemical_formula_sum '[Ca8 Al16 Cl64]'
_cell_volume [2712.5680]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.0000 0.0000 0.0000 1
Al Al1 16 0.0257 0.2500 0.3750 1
Cl Cl2 32 0.0813 0.2198 0.9626 1
Cl Cl3 32 0.0948 0.3759 0.6197 1
] | 5.421 | 0.0 | 0.6934 | 0.0 |
MP | BaP4O11 | data_[Ba4P16O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3510]
_cell_length_b [23.4240]
_cell_length_c [8.1542]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.7893]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaP4O11]
_chemical_formula_sum '[Ba4 P16 O44]'
_cell_volume [1161.3522]
_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 0.0073 0.1135 0.8703 1
P P1 4 0.3443 0.0738 0.3442 1
P P2 4 0.3592 0.6803 0.0674 1
P P3 4 0.4101 0.7027 0.4508 1
P P4 4 0.4160 0.0294 0.6999 1
O O5 4 0.1512 0.0751 0.1914 1
O O6 4 0.1522 0.6564 0.9572 1
O O7 4 0.2122 0.6903 0.5072 1
O O8 4 0.2576 0.0329 0.8020 1
O O9 4 0.2775 0.0505 0.5039 1
O O10 4 0.3342 0.7046 0.2400 1
O O11 4 0.3642 0.5570 0.7547 1
O O12 4 0.3806 0.1705 0.9901 1
O O13 4 0.4372 0.1369 0.3896 1
O O14 4 0.4441 0.5397 0.1660 1
O O15 4 0.4710 0.7291 0.9866 1
] | 5.293 | 0.011 | 0.6874 | 0.0164 |
MP | CsLuS2 | data_[Cs3Lu3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Lu 1.2700 1.7500 1.0010
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.0289]
_cell_length_b [4.0289]
_cell_length_c [24.0548]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CsLuS2]
_chemical_formula_sum '[Cs3 Lu3 S6]'
_cell_volume [338.1522]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 3 0.0000 0.0000 0.0000 1
Lu Lu1 3 -0.0000 -0.0000 0.5000 1
S S2 6 0.0000 0.0000 0.2264 1
] | 2.17 | 0.003 | 0.4733 | 0.0058 |
MP | B9H11 | data_[B72H88]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.3011]
_cell_length_b [13.4087]
_cell_length_c [12.7466]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6755]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [B9H11]
_chemical_formula_sum '[B72 H88]'
_cell_volume [1496.8860]
_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
[
B B0 4 0.0103 0.5910 0.1474 1
B B1 4 0.0362 0.0842 0.2276 1
B B2 4 0.0865 0.0043 0.7385 1
B B3 4 0.0875 0.6578 0.4039 1
B B4 4 0.1205 0.5329 0.3779 1
B B5 4 0.2093 0.5695 0.1890 1
B B6 4 0.2352 0.7319 0.3817 1
B B7 4 0.2760 0.5265 0.3262 1
B B8 4 0.2787 0.6122 0.4336 1
B B9 4 0.2816 0.7197 0.7714 1
B B10 4 0.3277 0.6491 0.8980 1
B B11 4 0.3361 0.6510 0.3156 1
B B12 4 0.3556 0.2288 0.0028 1
B B13 4 0.3797 0.2211 0.6317 1
B B14 4 0.4373 0.1535 0.1227 1
B B15 4 0.4499 0.1535 0.5366 1
B B16 4 0.4506 0.6498 0.8196 1
B B17 4 0.4549 0.7278 0.2667 1
H H18 4 0.0345 0.6781 0.4740 1
H H19 4 0.0408 0.1592 0.2970 1
H H20 4 0.0513 0.0885 0.7103 1
H H21 4 0.0773 0.0880 0.4454 1
H H22 4 0.0794 0.7391 0.3448 1
H H23 4 0.0905 0.0235 0.9402 1
H H24 4 0.1245 0.6492 0.1453 1
H H25 4 0.1655 0.0689 0.2346 1
H H26 4 0.1847 0.6957 0.6868 1
H H27 4 0.2426 0.2123 0.9258 1
H H28 4 0.2637 0.5745 0.9065 1
H H29 4 0.2647 0.5449 0.1211 1
H H30 4 0.2738 0.1987 0.6598 1
H H31 4 0.3120 0.7115 0.9728 1
H H32 4 0.3653 0.6001 0.5258 1
H H33 4 0.3712 0.0371 0.8469 1
H H34 4 0.3738 0.0805 0.1379 1
H H35 4 0.3939 0.0820 0.4829 1
H H36 4 0.4393 0.1458 0.0193 1
H H37 4 0.4501 0.2221 0.4614 1
H H38 4 0.4526 0.5724 0.7739 1
H H39 4 0.4634 0.7079 0.1775 1
] | 3.344 | 0.003 | 0.5742 | 0.0058 |
MP | Ca21(Zn2As9)2 | data_[Ca84Zn16As72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Zn 1.6500 1.3500 0.8800
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.4648]
_cell_length_b [15.6869]
_cell_length_c [16.2750]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.2253]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca21(Zn2As9)2]
_chemical_formula_sum '[Ca84 Zn16 As72]'
_cell_volume [4200.3761]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.0539 0.3743 0.6184 1
Ca Ca1 8 0.0700 0.3340 0.8423 1
Ca Ca2 8 0.0816 0.1540 0.3503 1
Ca Ca3 8 0.0849 0.1631 0.1446 1
Ca Ca4 8 0.1099 0.1201 0.5770 1
Ca Ca5 8 0.1185 0.3734 0.0558 1
Ca Ca6 8 0.1338 0.1315 0.9407 1
Ca Ca7 8 0.1580 0.3389 0.4366 1
Ca Ca8 8 0.2463 0.1789 0.7565 1
Ca Ca9 4 0.0972 0.5000 0.2568 1
Ca Ca10 4 0.2375 0.5000 0.9064 1
Ca Ca11 4 0.2495 0.5000 0.5809 1
Zn Zn12 8 0.2355 0.3850 0.7485 1
Zn Zn13 4 0.0006 0.0000 0.7949 1
Zn Zn14 4 0.1590 0.0000 0.7559 1
As As15 8 0.0719 0.1386 0.7605 1
As As16 8 0.0803 0.3182 0.2568 1
As As17 8 0.2329 0.3067 0.6105 1
As As18 8 0.2422 0.3062 0.8965 1
As As19 4 0.0000 0.2456 0.5000 1
As As20 4 0.0000 0.2460 0.0000 1
As As21 4 0.0337 0.5000 0.9301 1
As As22 4 0.0449 0.0000 0.4398 1
As As23 4 0.0543 0.0000 0.0561 1
As As24 4 0.0694 0.5000 0.4678 1
As As25 4 0.1208 0.5000 0.7416 1
As As26 4 0.1501 0.0000 0.2520 1
As As27 4 0.2408 0.5000 0.1156 1
As As28 4 0.2460 0.0000 0.6252 1
] | 0.974 | 0.0 | 0.3101 | 0.0 |
MP | Rb2MnSO4F3 | data_[Rb8Mn4S4O16F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mn 1.5500 1.4000 0.6483
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4822]
_cell_length_b [11.3664]
_cell_length_c [8.9454]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.2207]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb2MnSO4F3]
_chemical_formula_sum '[Rb8 Mn4 S4 O16 F12]'
_cell_volume [759.5704]
_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 0.1917 0.6907 0.8324 1
Rb Rb1 4 0.2995 0.1913 0.3278 1
Mn Mn2 2 0.0000 0.0000 0.0000 1
Mn Mn3 2 0.5000 0.0000 0.0000 1
S S4 4 0.2527 0.5017 0.1969 1
O O5 4 0.1104 0.5566 0.2853 1
O O6 4 0.1808 0.0973 0.6064 1
O O7 4 0.3385 0.5924 0.1083 1
O O8 4 0.3950 0.0539 0.8080 1
F F9 4 0.0230 0.1586 0.9543 1
F F10 4 0.2340 0.5012 0.6002 1
F F11 4 0.4790 0.6571 0.4449 1
] | 1.747 | 0.0 | 0.4257 | 0.0 |
MP | LiAl5O8 | data_[Li4Al20O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_332]
_cell_length_a [7.9874]
_cell_length_b [7.9874]
_cell_length_c [7.9874]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [212]
_chemical_formula_structural [LiAl5O8]
_chemical_formula_sum '[Li4 Al20 O32]'
_cell_volume [509.5783]
_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 0.1250 0.8750 0.3750 1
Al Al1 12 0.1187 0.6250 0.1313 1
Al Al2 8 0.0024 0.4976 0.5024 1
O O3 24 0.1147 0.1331 0.3845 1
O O4 8 0.1145 0.6145 0.8855 1
] | 5.517 | 0.0 | 0.6979 | 0.0 |
MP | RbSi2H18C6N | data_[Rb4Si8H72C24N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.7064]
_cell_length_b [9.1242]
_cell_length_c [13.1319]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1533]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbSi2H18C6N]
_chemical_formula_sum '[Rb4 Si8 H72 C24 N4]'
_cell_volume [1262.7281]
_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 0.4301 0.0556 0.1297 1
Si Si1 4 0.2136 0.0549 0.8678 1
Si Si2 4 0.2915 0.7456 0.9483 1
H H3 4 0.0064 0.0338 0.1225 1
H H4 4 0.0085 0.5851 0.7301 1
H H5 4 0.0412 0.5995 0.2626 1
H H6 4 0.0548 0.7008 0.9135 1
H H7 4 0.1098 0.7415 0.0457 1
H H8 4 0.1328 0.1963 0.4086 1
H H9 4 0.1351 0.5646 0.9965 1
H H10 4 0.1570 0.1935 0.0208 1
H H11 4 0.2138 0.2240 0.7162 1
H H12 4 0.2603 0.6691 0.7608 1
H H13 4 0.2816 0.0528 0.6917 1
H H14 4 0.2880 0.2211 0.4775 1
H H15 4 0.2974 0.5135 0.8430 1
H H16 4 0.3719 0.1826 0.7767 1
H H17 4 0.3925 0.7133 0.1360 1
H H18 4 0.4123 0.5536 0.0641 1
H H19 4 0.4202 0.6360 0.8232 1
H H20 4 0.4886 0.2070 0.4433 1
C C21 4 0.0445 0.5043 0.3145 1
C C22 4 0.1333 0.6826 0.9784 1
C C23 4 0.1971 0.2220 0.9517 1
C C24 4 0.2765 0.1354 0.7519 1
C C25 4 0.3199 0.6297 0.8325 1
C C26 4 0.4136 0.6742 0.0614 1
N N27 4 0.3125 0.5727 0.4321 1
] | 3.24 | 0.028 | 0.5666 | 0.0345 |
MP | Li3Nd2(BO3)3 | data_[Li12Nd8B12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nd 1.1400 1.8500 1.2765
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8448]
_cell_length_b [14.2291]
_cell_length_c [9.4128]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.1020]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li3Nd2(BO3)3]
_chemical_formula_sum '[Li12 Nd8 B12 O36]'
_cell_volume [720.0517]
_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 0.0495 0.6123 0.7085 1
Li Li1 4 0.4189 0.7150 0.7103 1
Li Li2 4 0.4260 0.1651 0.9969 1
Nd Nd3 4 0.0590 0.1637 0.1924 1
Nd Nd4 4 0.3468 0.5032 0.1586 1
B B5 4 0.1138 0.1769 0.5180 1
B B6 4 0.2630 0.5155 0.5135 1
B B7 4 0.3845 0.6632 0.9718 1
O O8 4 0.0422 0.0948 0.4308 1
O O9 4 0.0950 0.2375 0.9458 1
O O10 4 0.1581 0.5073 0.3537 1
O O11 4 0.2129 0.1691 0.6781 1
O O12 4 0.3070 0.6035 0.5800 1
O O13 4 0.3154 0.7420 0.8787 1
O O14 4 0.3222 0.0642 0.1065 1
O O15 4 0.3381 0.5740 0.9068 1
O O16 4 0.4961 0.6682 0.1317 1
] | 4.789 | 0.005 | 0.6624 | 0.0088 |
MP | SiO2 | data_[Si12O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [7.5690]
_cell_length_b [16.3253]
_cell_length_c [5.2753]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si12 O24]'
_cell_volume [651.8510]
_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
[
Si Si0 8 0.2065 0.1962 0.7500 1
Si Si1 4 0.0000 0.4430 0.2500 1
O O2 8 0.1766 0.3867 0.2500 1
O O3 8 0.2500 0.2500 0.0000 1
O O4 4 0.0000 0.1698 0.7500 1
O O5 4 0.0000 0.5000 0.0000 1
] | 5.43 | 0.017 | 0.6939 | 0.0232 |
MP | CaFe3Si2O9 | data_[Ca4Fe12Si8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [17.8727]
_cell_length_b [6.6031]
_cell_length_c [8.3969]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CaFe3Si2O9]
_chemical_formula_sum '[Ca4 Fe12 Si8 O36]'
_cell_volume [990.9480]
_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 0.0565 0.7500 0.4874 1
Fe Fe1 8 0.1244 0.5506 0.1370 1
Fe Fe2 4 0.2296 0.2500 0.9258 1
Si Si3 4 0.0845 0.2500 0.3231 1
Si Si4 4 0.2234 0.2500 0.5624 1
O O5 8 0.0373 0.0454 0.3537 1
O O6 8 0.2248 0.5398 0.0398 1
O O7 4 0.0715 0.7500 0.0305 1
O O8 4 0.1101 0.2500 0.1296 1
O O9 4 0.1562 0.7500 0.3045 1
O O10 4 0.1659 0.2500 0.4102 1
O O11 4 0.1763 0.2500 0.7259 1
] | 1.843 | 0.266 | 0.4372 | 0.1917 |
MP | Cr3B7ClO13 | data_[Cr24B56Cl8O104]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
B 2.0400 0.8500 0.4100
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [F-43c]
_cell_length_a [12.2700]
_cell_length_b [12.2700]
_cell_length_c [12.2700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [219]
_chemical_formula_structural [Cr3B7ClO13]
_chemical_formula_sum '[Cr24 B56 Cl8 O104]'
_cell_volume [1847.3058]
_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
[
Cr Cr0 24 0.0000 0.2500 0.2500 1
B B1 32 0.0800 0.0800 0.0800 1
B B2 24 0.0000 0.0000 0.2500 1
Cl Cl3 8 0.2500 0.2500 0.2500 1
O O4 96 0.0202 0.3201 0.9043 1
O O5 8 0.0000 0.0000 0.0000 1
] | 2.758 | 0.0 | 0.5284 | 0.0 |
MP | Cu3P15I2 | data_[Cu12P60I8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.7100]
_cell_length_b [19.5663]
_cell_length_c [11.4471]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.6823]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cu3P15I2]
_chemical_formula_sum '[Cu12 P60 I8]'
_cell_volume [1788.4101]
_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 4 0.0013 0.5567 0.8254 1
Cu Cu1 4 0.3695 0.2114 0.9269 1
Cu Cu2 4 0.4074 0.0590 0.6776 1
P P3 4 0.0012 0.6497 0.1153 1
P P4 4 0.0185 0.5860 0.4163 1
P P5 4 0.1363 0.5765 0.0663 1
P P6 4 0.1428 0.0169 0.2714 1
P P7 4 0.1637 0.6437 0.3560 1
P P8 4 0.1693 0.1652 0.1285 1
P P9 4 0.2265 0.0934 0.4421 1
P P10 4 0.2383 0.0040 0.7274 1
P P11 4 0.2838 0.0794 0.0830 1
P P12 4 0.3312 0.1730 0.3729 1
P P13 4 0.3355 0.6546 0.1382 1
P P14 4 0.3548 0.5623 0.4146 1
P P15 4 0.3910 0.0182 0.2802 1
P P16 4 0.4618 0.6001 0.0563 1
P P17 4 0.4996 0.1376 0.1203 1
I I18 4 0.0397 0.1824 0.7649 1
I I19 4 0.4989 0.1819 0.7793 1
] | 1.012 | 0.0 | 0.317 | 0.0 |
MP | Li2NbV3O8 | data_[Li4Nb2V6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.2828]
_cell_length_b [4.1118]
_cell_length_c [6.7284]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.4288]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li2NbV3O8]
_chemical_formula_sum '[Li4 Nb2 V6 O16]'
_cell_volume [324.2119]
_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 0.0582 0.0000 0.3430 1
Li Li1 2 0.4450 0.5000 0.6371 1
Nb Nb2 2 0.2918 0.0000 0.7199 1
V V3 2 0.1096 0.5000 0.7027 1
V V4 2 0.2050 0.5000 0.2725 1
V V5 2 0.3908 0.0000 0.3121 1
O O6 2 0.0604 0.5000 0.3671 1
O O7 2 0.1182 0.0000 0.6690 1
O O8 2 0.1487 0.5000 0.9931 1
O O9 2 0.2287 0.0000 0.3448 1
O O10 2 0.2781 0.5000 0.6680 1
O O11 2 0.3503 0.0000 0.9979 1
O O12 2 0.3797 0.5000 0.3276 1
O O13 2 0.4357 0.0000 0.6451 1
] | 0.151 | 0.095 | 0.0879 | 0.0893 |
MP | CaMn4O8 | data_[Ca4Mn16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.2657]
_cell_length_b [10.3799]
_cell_length_c [10.6602]
_cell_angle_alpha [71.7715]
_cell_angle_beta [87.4072]
_cell_angle_gamma [89.4380]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CaMn4O8]
_chemical_formula_sum '[Ca4 Mn16 O32]'
_cell_volume [657.8340]
_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 1 0.2306 0.0797 0.0592 1
Ca Ca1 1 0.2682 0.5662 0.5429 1
Ca Ca2 1 0.7519 0.0880 0.5569 1
Ca Ca3 1 0.7950 0.5535 0.0376 1
Mn Mn4 1 0.0197 0.7632 0.7329 1
Mn Mn5 1 0.0225 0.7574 0.2391 1
Mn Mn6 1 0.2281 0.2391 0.5076 1
Mn Mn7 1 0.2578 0.9961 0.7496 1
Mn Mn8 1 0.2692 0.4978 0.2367 1
Mn Mn9 1 0.2850 0.7503 0.9860 1
Mn Mn10 1 0.4687 0.2385 0.2651 1
Mn Mn11 1 0.4807 0.2454 0.7665 1
Mn Mn12 1 0.5154 0.7621 0.7369 1
Mn Mn13 1 0.5275 0.7551 0.2330 1
Mn Mn14 1 0.7129 0.2500 0.0098 1
Mn Mn15 1 0.7405 0.9958 0.2537 1
Mn Mn16 1 0.7437 0.5065 0.7505 1
Mn Mn17 1 0.7707 0.7605 0.4871 1
Mn Mn18 1 0.9741 0.2404 0.2682 1
Mn Mn19 1 0.9792 0.2474 0.7636 1
O O20 1 0.0523 0.1065 0.6419 1
O O21 1 0.0659 0.8580 0.8642 1
O O22 1 0.0881 0.6219 0.1103 1
O O23 1 0.1998 0.3475 0.6323 1
O O24 1 0.2283 0.3425 0.1729 1
O O25 1 0.2310 0.1272 0.8459 1
O O26 1 0.2457 0.8560 0.1101 1
O O27 1 0.2680 0.1316 0.3911 1
O O28 1 0.2782 0.6398 0.3238 1
O O29 1 0.2789 0.8685 0.6482 1
O O30 1 0.3146 0.6503 0.8619 1
O O31 1 0.4273 0.3607 0.3738 1
O O32 1 0.4512 0.1398 0.6389 1
O O33 1 0.4764 0.3207 0.9077 1
O O34 1 0.4770 0.8782 0.8510 1
O O35 1 0.5093 0.6566 0.1036 1
O O36 1 0.5219 0.1178 0.1518 1
O O37 1 0.5494 0.8556 0.3647 1
O O38 1 0.5570 0.6395 0.6241 1
O O39 1 0.6816 0.3477 0.1435 1
O O40 1 0.7134 0.1312 0.3481 1
O O41 1 0.7292 0.3579 0.6781 1
O O42 1 0.7339 0.8651 0.6132 1
O O43 1 0.7608 0.6591 0.8247 1
O O44 1 0.7732 0.8727 0.1520 1
O O45 1 0.7755 0.1458 0.8949 1
O O46 1 0.8161 0.6544 0.3708 1
O O47 1 0.8934 0.3918 0.8984 1
O O48 1 0.9327 0.1405 0.1407 1
O O49 1 0.9513 0.8951 0.3657 1
O O50 1 0.9876 0.6629 0.6090 1
O O51 1 0.9895 0.3141 0.4097 1
] | 0.59 | 0.083 | 0.2283 | 0.0805 |
MP | LiVGeO5 | data_[Li2V2Ge2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.7618]
_cell_length_b [6.4603]
_cell_length_c [6.5727]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.6918]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [LiVGeO5]
_chemical_formula_sum '[Li2 V2 Ge2 O10]'
_cell_volume [201.9681]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.5000 1
V V1 2 0.3865 0.2500 0.2460 1
Ge Ge2 2 0.4972 0.7500 0.2563 1
O O3 4 0.2765 0.5297 0.2713 1
O O4 2 0.2474 0.2500 0.5402 1
O O5 2 0.2720 0.7500 0.7144 1
O O6 2 0.3208 0.2500 0.9723 1
] | 2.313 | 0.062 | 0.4878 | 0.0643 |
MP | Ba5In4Te4S7 | data_[Ba10In8Te8S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
In 1.7800 1.5500 0.9400
Te 2.1000 1.4000 1.2933
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [4.4463]
_cell_length_b [39.8571]
_cell_length_c [7.4697]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Ba5In4Te4S7]
_chemical_formula_sum '[Ba10 In8 Te8 S14]'
_cell_volume [1323.7564]
_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 0.3152 0.5053 1
Ba Ba1 4 0.0000 0.3862 0.0053 1
Ba Ba2 2 0.0000 0.5000 0.1564 1
In In3 4 0.0000 0.0540 0.1476 1
In In4 4 0.0000 0.1982 0.5250 1
Te Te5 4 0.0000 0.2594 0.0864 1
Te Te6 4 0.0000 0.4108 0.5044 1
S S7 4 0.0000 0.0527 0.4804 1
S S8 4 0.0000 0.1534 0.7579 1
S S9 4 0.0000 0.1585 0.2719 1
S S10 2 0.0000 0.0000 0.9736 1
] | 1.133 | 0.003 | 0.3381 | 0.0058 |
MP | Er2Zr8O19 | data_[Er2Zr8O19]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [3.6623]
_cell_length_b [3.6623]
_cell_length_c [26.1938]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Er2Zr8O19]
_chemical_formula_sum '[Er2 Zr8 O19]'
_cell_volume [351.3228]
_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 0.0570 1
Zr Zr1 2 0.0000 0.5000 0.2528 1
Zr Zr2 2 0.0000 0.5000 0.4510 1
Zr Zr3 2 0.0000 0.5000 0.6478 1
Zr Zr4 2 0.0000 0.5000 0.8470 1
O O5 2 0.0000 0.0000 0.1113 1
O O6 2 0.0000 0.0000 0.2103 1
O O7 2 0.0000 0.0000 0.3095 1
O O8 2 0.0000 0.0000 0.4061 1
O O9 2 0.5000 0.5000 0.0952 1
O O10 2 0.5000 0.5000 0.1945 1
O O11 2 0.5000 0.5000 0.2963 1
O O12 2 0.5000 0.5000 0.3966 1
O O13 1 0.0000 0.0000 0.0000 1
O O14 1 0.0000 0.0000 0.5000 1
O O15 1 0.5000 0.5000 0.5000 1
] | 2.418 | 0.095 | 0.4979 | 0.0893 |
MP | SnWO4 | data_[Sn4W4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnna]
_cell_length_a [5.6320]
_cell_length_b [12.0764]
_cell_length_c [5.0510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [52]
_chemical_formula_structural [SnWO4]
_chemical_formula_sum '[Sn4 W4 O16]'
_cell_volume [343.5342]
_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
[
Sn Sn0 4 0.2500 0.0000 0.2837 1
W W1 4 0.1313 0.7500 0.7500 1
O O2 8 0.0962 0.6038 0.8980 1
O O3 8 0.1392 0.2046 0.0019 1
] | 0.917 | 0.052 | 0.2994 | 0.056 |
MP | NaZr2AgF11 | data_[Na1Zr2Ag1F11]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zr 1.3300 1.5500 0.8600
Ag 1.9300 1.6000 1.0867
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.8110]
_cell_length_b [5.9730]
_cell_length_c [7.9824]
_cell_angle_alpha [111.7151]
_cell_angle_beta [95.9165]
_cell_angle_gamma [105.8826]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaZr2AgF11]
_chemical_formula_sum '[Na1 Zr2 Ag1 F11]'
_cell_volume [241.0146]
_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 0.0000 1
Zr Zr1 2 0.4938 0.2628 0.7698 1
Ag Ag2 1 0.0000 0.5000 0.5000 1
F F3 2 0.2074 0.9464 0.7236 1
F F4 2 0.2266 0.5159 0.3147 1
F F5 2 0.2590 0.8406 0.1139 1
F F6 2 0.2593 0.3939 0.6528 1
F F7 2 0.3404 0.3455 0.0152 1
F F8 1 0.5000 0.0000 0.5000 1
] | 0.001 | 0.003 | 0.0017 | 0.0058 |
MP | U(NO5)2 | data_[U2N4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.6487]
_cell_length_b [7.4543]
_cell_length_c [7.7646]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.9187]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [U(NO5)2]
_chemical_formula_sum '[U2 N4 O20]'
_cell_volume [713.5682]
_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
[
U U0 2 0.4959 0.5000 0.9914 1
N N1 2 0.2235 0.0000 0.2016 1
N N2 2 0.2715 0.0000 0.6015 1
O O3 4 0.1750 0.1439 0.1504 1
O O4 4 0.3642 0.2770 0.8612 1
O O5 4 0.4477 0.1852 0.9457 1
O O6 2 0.0516 0.0000 0.7978 1
O O7 2 0.1755 0.0000 0.5454 1
O O8 2 0.3526 0.0000 0.5470 1
O O9 2 0.4457 0.5000 0.1905 1
] | 0.032 | 0.52 | 0.0266 | 0.3035 |
MP | Al3Cr3(SbO8)2 | data_[Al6Cr6Sb4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Cr 1.6600 1.4000 0.9400
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.9925]
_cell_length_b [5.8175]
_cell_length_c [9.2962]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4694]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Al3Cr3(SbO8)2]
_chemical_formula_sum '[Al6 Cr6 Sb4 O32]'
_cell_volume [540.3872]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.0829 0.2517 0.7040 1
Al Al1 2 0.1676 0.0000 0.2028 1
Cr Cr2 4 0.4140 0.2477 0.2169 1
Cr Cr3 2 0.3302 0.5000 0.7248 1
Sb Sb4 2 0.1613 0.5000 0.9906 1
Sb Sb5 2 0.3302 0.0000 0.4944 1
O O6 4 0.0845 0.2459 0.1024 1
O O7 4 0.2430 0.2826 0.8380 1
O O8 4 0.2598 0.2148 0.3352 1
O O9 4 0.4186 0.2480 0.6035 1
O O10 2 0.0037 0.0000 0.3004 1
O O11 2 0.0256 0.5000 0.8302 1
O O12 2 0.1635 0.0000 0.6061 1
O O13 2 0.1745 0.5000 0.6111 1
O O14 2 0.3318 0.5000 0.1022 1
O O15 2 0.3347 0.0000 0.1095 1
O O16 2 0.4804 0.0000 0.3403 1
O O17 2 0.4984 0.5000 0.8011 1
] | 0.284 | 0.13 | 0.1393 | 0.1133 |
MP | TiNiO3 | data_[Ti10Ni10O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.0626]
_cell_length_b [5.4893]
_cell_length_c [21.0101]
_cell_angle_alpha [85.7040]
_cell_angle_beta [89.8738]
_cell_angle_gamma [62.6380]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TiNiO3]
_chemical_formula_sum '[Ti10 Ni10 O30]'
_cell_volume [516.7504]
_cell_formula_units_Z [10]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1971 0.6084 0.1711 1
Ti Ti1 1 0.2055 0.6134 0.0238 1
Ti Ti2 1 0.3940 0.2067 0.7712 1
Ti Ti3 1 0.4000 0.1987 0.6298 1
Ti Ti4 1 0.4866 0.0430 0.0645 1
Ti Ti5 1 0.5957 0.8026 0.2302 1
Ti Ti6 1 0.5990 0.8027 0.3729 1
Ti Ti7 1 0.7930 0.4036 0.8321 1
Ti Ti8 1 0.9994 0.0015 0.5726 1
Ti Ti9 1 0.9997 0.9999 0.4301 1
Ni Ni10 1 0.0795 0.8336 0.8669 1
Ni Ni11 1 0.1078 0.7806 0.7303 1
Ni Ni12 1 0.2909 0.4190 0.4709 1
Ni Ni13 1 0.3085 0.3816 0.3303 1
Ni Ni14 1 0.5098 0.9949 0.9256 1
Ni Ni15 1 0.6922 0.6174 0.6715 1
Ni Ni16 1 0.7100 0.5798 0.5310 1
Ni Ni17 1 0.7852 0.4266 0.9681 1
Ni Ni18 1 0.8910 0.2212 0.2708 1
Ni Ni19 1 0.9029 0.1918 0.1303 1
O O20 1 0.0081 0.6489 0.3888 1
O O21 1 0.0268 0.2309 0.4862 1
O O22 1 0.0515 0.5123 0.2446 1
O O23 1 0.1476 0.0928 0.3538 1
O O24 1 0.1667 0.3787 0.1136 1
O O25 1 0.1870 0.9537 0.2101 1
O O26 1 0.2253 0.2596 0.9940 1
O O27 1 0.2358 0.8484 0.0857 1
O O28 1 0.2515 0.1103 0.8455 1
O O29 1 0.3244 0.7215 0.9528 1
O O30 1 0.3719 0.9753 0.7109 1
O O31 1 0.3869 0.5557 0.8093 1
O O32 1 0.4081 0.8486 0.5888 1
O O33 1 0.4256 0.4311 0.6860 1
O O34 1 0.4552 0.7043 0.4460 1
O O35 1 0.5478 0.2921 0.5536 1
O O36 1 0.5724 0.5769 0.3111 1
O O37 1 0.5900 0.1496 0.4096 1
O O38 1 0.6029 0.4536 0.1895 1
O O39 1 0.6257 0.0326 0.2862 1
O O40 1 0.6302 0.3156 0.0514 1
O O41 1 0.7303 0.9036 0.1507 1
O O42 1 0.7647 0.1758 0.9071 1
O O43 1 0.7742 0.7836 0.0163 1
O O44 1 0.8038 0.0531 0.7866 1
O O45 1 0.8241 0.6426 0.8864 1
O O46 1 0.8549 0.9040 0.6456 1
O O47 1 0.9473 0.4915 0.7539 1
O O48 1 0.9724 0.7752 0.5111 1
O O49 1 0.9903 0.3490 0.6096 1
] | 1.708 | 0.02 | 0.4209 | 0.0264 |
MP | Li2MnP2O7 | data_[Li8Mn4P8O28]
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 [Imma]
_cell_length_a [7.2552]
_cell_length_b [13.0685]
_cell_length_c [6.8165]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Li2MnP2O7]
_chemical_formula_sum '[Li8 Mn4 P8 O28]'
_cell_volume [646.2948]
_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 0.2500 0.0169 0.2500 1
Mn Mn1 4 0.2500 0.2500 0.2500 1
P P2 8 0.0000 0.1365 0.5723 1
O O3 16 0.1715 0.3646 0.4412 1
O O4 8 0.0000 0.0573 0.7295 1
O O5 4 0.0000 0.2500 0.6775 1
] | 1.618 | 0.081 | 0.4094 | 0.079 |
MP | Zn(PO3)2 | data_[Zn4P8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.9634]
_cell_length_b [9.1046]
_cell_length_c [5.0250]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1412]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Zn(PO3)2]
_chemical_formula_sum '[Zn4 P8 O24]'
_cell_volume [430.6319]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0000 0.1242 0.7500 1
P P1 8 0.2139 0.4111 0.7443 1
O O2 8 0.1256 0.0733 0.1524 1
O O3 8 0.1488 0.2618 0.6910 1
O O4 8 0.1498 0.4944 0.9601 1
] | 4.663 | 0.0 | 0.6557 | 0.0 |
MP | K2SnTe3 | data_[K16Sn8Te24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sn 1.9600 1.4500 0.8300
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [23.4270]
_cell_length_b [8.7923]
_cell_length_c [8.8378]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [K2SnTe3]
_chemical_formula_sum '[K16 Sn8 Te24]'
_cell_volume [1820.3868]
_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 0.0778 0.0000 0.0000 1
K K1 8 0.2348 0.0000 0.0000 1
Sn Sn2 8 0.0843 0.0000 0.5000 1
Te Te3 16 0.1494 0.1863 0.3139 1
Te Te4 8 0.0000 0.1677 0.6679 1
] | 0.961 | 0.0 | 0.3077 | 0.0 |
MP | KRb2FeF6 | data_[K4Rb8Fe4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.0299]
_cell_length_b [9.0299]
_cell_length_c [9.0299]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [KRb2FeF6]
_chemical_formula_sum '[K4 Rb8 Fe4 F24]'
_cell_volume [736.2948]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.2500 0.2500 0.2500 1
K K1 4 0.0000 0.0000 0.5000 1
Fe Fe2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2175 1
] | 4.14 | 0.0 | 0.6262 | 0.0 |
MP | ScP | data_[Sc4P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.9345]
_cell_length_b [5.9345]
_cell_length_c [5.9345]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [ScP]
_chemical_formula_sum '[Sc4 P4]'
_cell_volume [209.0008]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 4 0.0000 0.0000 0.0000 1
P P1 4 0.2500 0.2500 0.7500 1
] | 1.619 | 0.531 | 0.4095 | 0.3076 |
MP | Si3Pb11O17 | data_[Si12Pb44O68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
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 [7.4739]
_cell_length_b [13.3102]
_cell_length_c [22.9670]
_cell_angle_alpha [100.4674]
_cell_angle_beta [99.3023]
_cell_angle_gamma [92.4721]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Si3Pb11O17]
_chemical_formula_sum '[Si12 Pb44 O68]'
_cell_volume [2210.9686]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 2 0.1046 0.1155 0.1491 1
Si Si1 2 0.1810 0.5984 0.8475 1
Si Si2 2 0.2034 0.8863 0.4137 1
Si Si3 2 0.2629 0.6038 0.5814 1
Si Si4 2 0.3117 0.9021 0.1445 1
Si Si5 2 0.4028 0.3874 0.8527 1
Pb Pb6 2 0.0061 0.2543 0.0123 1
Pb Pb7 2 0.0134 0.1312 0.4431 1
Pb Pb8 2 0.0316 0.6624 0.4315 1
Pb Pb9 2 0.0625 0.7422 0.7042 1
Pb Pb10 2 0.1064 0.2426 0.7265 1
Pb Pb11 2 0.1121 0.6400 0.1358 1
Pb Pb12 2 0.1438 0.5126 0.2808 1
Pb Pb13 2 0.1614 0.0166 0.2870 1
Pb Pb14 2 0.2073 0.1348 0.8651 1
Pb Pb15 2 0.2300 0.4138 0.4237 1
Pb Pb16 2 0.2455 0.4951 0.9958 1
Pb Pb17 2 0.2589 0.0030 0.0051 1
Pb Pb18 2 0.2902 0.1137 0.5917 1
Pb Pb19 2 0.2964 0.3735 0.1406 1
Pb Pb20 2 0.3398 0.9870 0.7229 1
Pb Pb21 2 0.3612 0.4685 0.7041 1
Pb Pb22 2 0.3803 0.8535 0.8600 1
Pb Pb23 2 0.3941 0.7665 0.2779 1
Pb Pb24 2 0.4263 0.2614 0.2838 1
Pb Pb25 2 0.4972 0.8595 0.5811 1
Pb Pb26 2 0.4982 0.3482 0.5640 1
Pb Pb27 2 0.4996 0.2484 0.9950 1
O O28 2 0.0008 0.8382 0.3736 1
O O29 2 0.0155 0.5952 0.8874 1
O O30 2 0.0334 0.6004 0.0369 1
O O31 2 0.0775 0.6166 0.6135 1
O O32 2 0.0825 0.3889 0.6870 1
O O33 2 0.0980 0.1509 0.3563 1
O O34 2 0.1021 0.6005 0.7766 1
O O35 2 0.1114 0.9146 0.8808 1
O O36 2 0.1353 0.1520 0.2233 1
O O37 2 0.1491 0.8081 0.1243 1
O O38 2 0.1676 0.9923 0.4586 1
O O39 2 0.2005 0.1986 0.1162 1
O O40 2 0.2040 0.3554 0.3178 1
O O41 2 0.2094 0.0081 0.1335 1
O O42 2 0.2131 0.5896 0.5085 1
O O43 2 0.2209 0.1527 0.9631 1
O O44 2 0.2328 0.5617 0.3878 1
O O45 2 0.2553 0.9492 0.6078 1
O O46 2 0.2734 0.7959 0.4518 1
O O47 2 0.2785 0.3514 0.0420 1
O O48 2 0.2891 0.4917 0.8515 1
O O49 2 0.2911 0.3125 0.8870 1
O O50 2 0.3363 0.1415 0.6948 1
O O51 2 0.3380 0.6933 0.8779 1
O O52 2 0.3491 0.9116 0.3697 1
O O53 2 0.3619 0.5038 0.6018 1
O O54 2 0.3871 0.5778 0.1116 1
O O55 2 0.3993 0.9171 0.2164 1
O O56 2 0.4041 0.7081 0.6122 1
O O57 2 0.4043 0.3354 0.7816 1
O O58 2 0.4354 0.1036 0.3137 1
O O59 2 0.4531 0.3205 0.6538 1
O O60 2 0.4676 0.9000 0.9591 1
O O61 2 0.4716 0.8913 0.1023 1
] | 1.976 | 0.012 | 0.4525 | 0.0176 |
MP | K3FePCO7 | data_[K6Fe2P2C2O14]
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
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 [5.6920]
_cell_length_b [6.8675]
_cell_length_c [9.7433]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0277]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [K3FePCO7]
_chemical_formula_sum '[K6 Fe2 P2 C2 O14]'
_cell_volume [380.8672]
_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 0.2439 0.5091 0.7187 1
K K1 2 0.2573 0.2500 0.0728 1
Fe Fe2 2 0.2633 0.7500 0.3526 1
P P3 2 0.2274 0.2500 0.4203 1
C C4 2 0.2432 0.7500 0.0801 1
O O5 4 0.2614 0.0659 0.3273 1
O O6 2 0.0284 0.7500 0.5225 1
O O7 2 0.0490 0.7500 0.1524 1
O O8 2 0.2386 0.7500 0.9475 1
O O9 2 0.4087 0.2500 0.5387 1
O O10 2 0.4426 0.7500 0.1474 1
] | 3.941 | 0.003 | 0.6141 | 0.0058 |
MP | Al2Si2H4O9 | data_[Al4Si4H8O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [5.2480]
_cell_length_b [9.0192]
_cell_length_c [7.1375]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8391]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Al2Si2H4O9]
_chemical_formula_sum '[Al4 Si4 H8 O18]'
_cell_volume [337.6654]
_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
[
Al Al0 4 0.1766 0.1645 0.4822 1
Si Si1 4 0.4927 0.1707 0.8709 1
H H2 4 0.3358 0.3227 0.2214 1
H H3 2 0.3833 0.5000 0.6457 1
H H4 2 0.3962 0.0000 0.2397 1
O O5 4 0.2521 0.2554 0.9661 1
O O6 4 0.3615 0.3080 0.3562 1
O O7 4 0.4862 0.1888 0.6450 1
O O8 2 0.0677 0.0000 0.6354 1
O O9 2 0.2823 0.0000 0.3446 1
O O10 2 0.4941 0.0000 0.9485 1
] | 4.943 | 0.023 | 0.6703 | 0.0295 |
MP | K2CdN12 | data_[K4Cd2N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cd 1.6900 1.5500 1.0900
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.6236]
_cell_length_b [3.8849]
_cell_length_c [8.9829]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.0644]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K2CdN12]
_chemical_formula_sum '[K4 Cd2 N24]'
_cell_volume [509.0501]
_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 0.1534 0.5000 0.1752 1
Cd Cd1 2 0.0000 0.0000 0.5000 1
N N2 4 0.0001 0.0000 0.2389 1
N N3 4 0.0668 0.0000 0.8461 1
N N4 4 0.1015 0.5000 0.5061 1
N N5 4 0.1306 0.0000 0.9337 1
N N6 4 0.1723 0.5000 0.5831 1
N N7 4 0.2417 0.5000 0.6558 1
] | 2.864 | 0.199 | 0.5373 | 0.1555 |
MP | Rb3TlO3 | data_[Rb12Tl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Tl 1.6200 1.9000 1.3325
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.9439]
_cell_length_b [7.2796]
_cell_length_c [11.7350]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.0254]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb3TlO3]
_chemical_formula_sum '[Rb12 Tl4 O12]'
_cell_volume [676.9448]
_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 0.0629 0.1315 0.6559 1
Rb Rb1 4 0.3547 0.1771 0.4225 1
Rb Rb2 4 0.3690 0.6988 0.3102 1
Tl Tl3 4 0.1665 0.5931 0.5692 1
O O4 4 0.1084 0.0392 0.8952 1
O O5 4 0.2594 0.6350 0.0375 1
O O6 4 0.3107 0.0655 0.1957 1
] | 1.461 | 0.0 | 0.3882 | 0.0 |
MP | Zn2B2PbO6 | data_[Zn8B8Pb4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
B 2.0400 0.8500 0.4100
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pccn]
_cell_length_a [5.0338]
_cell_length_b [11.5230]
_cell_length_c [10.7412]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [Zn2B2PbO6]
_chemical_formula_sum '[Zn8 B8 Pb4 O24]'
_cell_volume [623.0356]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 8 0.1812 0.5007 0.1504 1
B B1 8 0.1937 0.6017 0.4159 1
Pb Pb2 4 0.2500 0.2500 0.4406 1
O O3 8 0.0780 0.1246 0.0894 1
O O4 8 0.1604 0.6235 0.0225 1
O O5 8 0.1819 0.5532 0.8131 1
] | 3.473 | 0.0 | 0.5833 | 0.0 |
MP | Ga2Se2O7 | data_[Ga16Se16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pccn]
_cell_length_a [6.6865]
_cell_length_b [12.8679]
_cell_length_c [13.5711]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [Ga2Se2O7]
_chemical_formula_sum '[Ga16 Se16 O56]'
_cell_volume [1167.6822]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 8 0.0233 0.1223 0.4731 1
Ga Ga1 4 0.2500 0.2500 0.2966 1
Ga Ga2 4 0.2500 0.7500 0.1689 1
Se Se3 8 0.0071 0.5523 0.7817 1
Se Se4 8 0.0175 0.6341 0.4646 1
O O5 8 0.0117 0.5244 0.9107 1
O O6 8 0.0127 0.2377 0.5646 1
O O7 8 0.0154 0.2033 0.3524 1
O O8 8 0.1800 0.1086 0.9553 1
O O9 8 0.1997 0.6388 0.7705 1
O O10 8 0.2066 0.1285 0.7197 1
O O11 8 0.2116 0.6341 0.5535 1
] | 3.498 | 0.0 | 0.585 | 0.0 |
MP | MnP3H12NO7 | data_[Mn4P12H48N4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5612]
_cell_length_b [15.4683]
_cell_length_c [10.0485]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.2200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MnP3H12NO7]
_chemical_formula_sum '[Mn4 P12 H48 N4 O28]'
_cell_volume [1045.1205]
_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 0.0075 0.1716 0.9072 1
P P1 4 0.1040 0.6509 0.9543 1
P P2 4 0.2453 0.1705 0.3115 1
P P3 4 0.4311 0.5700 0.7296 1
H H4 4 0.1032 0.1337 0.6148 1
H H5 4 0.1197 0.1111 0.3360 1
H H6 4 0.1640 0.0004 0.9560 1
H H7 4 0.1913 0.5692 0.0128 1
H H8 4 0.2394 0.0406 0.8459 1
H H9 4 0.3153 0.6874 0.2882 1
H H10 4 0.3216 0.6453 0.4467 1
H H11 4 0.3782 0.5308 0.8341 1
H H12 4 0.4368 0.1321 0.3883 1
H H13 4 0.4412 0.5953 0.3624 1
H H14 4 0.4713 0.1915 0.0439 1
H H15 4 0.4771 0.1487 0.7000 1
N N16 4 0.4028 0.6556 0.3883 1
O O17 4 0.1362 0.0467 0.8809 1
O O18 4 0.1544 0.7111 0.0878 1
O O19 4 0.1657 0.6792 0.8366 1
O O20 4 0.1880 0.1725 0.1461 1
O O21 4 0.2394 0.5914 0.5865 1
O O22 4 0.2515 0.2449 0.8922 1
O O23 4 0.4175 0.0137 0.7898 1
] | 4.37 | 0.054 | 0.6396 | 0.0577 |
MP | Ni17(As3O16)2 | data_[Ni34As12O64]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.9429]
_cell_length_b [12.0042]
_cell_length_c [10.4374]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.4293]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ni17(As3O16)2]
_chemical_formula_sum '[Ni34 As12 O64]'
_cell_volume [1167.4178]
_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 0.0004 0.7439 0.9994 1
Ni Ni1 4 0.0007 0.6230 0.7571 1
Ni Ni2 4 0.2574 0.1219 0.5053 1
Ni Ni3 4 0.2577 0.0005 0.7476 1
Ni Ni4 4 0.2630 0.7498 0.7557 1
Ni Ni5 4 0.2631 0.0012 0.2535 1
Ni Ni6 4 0.2637 0.6251 0.5044 1
Ni Ni7 4 0.2657 0.2496 0.2555 1
Ni Ni8 2 0.0000 0.0000 0.0000 1
As As9 4 0.0003 0.1239 0.2525 1
As As10 4 0.4229 0.6251 0.0572 1
As As11 4 0.4235 0.1248 0.0572 1
O O12 4 0.1126 0.1259 0.1385 1
O O13 4 0.1143 0.2353 0.3624 1
O O14 4 0.1148 0.7360 0.3644 1
O O15 4 0.1153 0.5142 0.3620 1
O O16 4 0.1200 0.0157 0.3553 1
O O17 4 0.1202 0.6302 0.1488 1
O O18 4 0.1300 0.6247 0.6262 1
O O19 4 0.1396 0.1334 0.6359 1
O O20 4 0.3708 0.0062 0.1191 1
O O21 4 0.3709 0.7438 0.1193 1
O O22 4 0.3711 0.6247 0.8823 1
O O23 4 0.3714 0.1237 0.8827 1
O O24 4 0.3714 0.2434 0.1182 1
O O25 4 0.3716 0.5065 0.1193 1
O O26 4 0.3860 0.6243 0.3786 1
O O27 4 0.3873 0.1249 0.3802 1
] | 2.485 | 0.0 | 0.5042 | 0.0 |
MP | Ga2PdI8 | data_[Ga4Pd2I16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Pd 2.2000 1.4000 0.8462
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.4929]
_cell_length_b [9.3719]
_cell_length_c [8.0992]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.7544]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ga2PdI8]
_chemical_formula_sum '[Ga4 Pd2 I16]'
_cell_volume [1087.2686]
_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 4 0.2098 0.0000 0.3387 1
Pd Pd1 2 0.0000 0.0000 0.0000 1
I I2 8 0.1126 0.1992 0.1485 1
I I3 4 0.1193 0.5000 0.6887 1
I I4 4 0.1719 0.0000 0.6340 1
] | 1.418 | 0.0 | 0.3821 | 0.0 |
MP | Ba2LaSbO6 | data_[Ba4La2Sb2O12]
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
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.1727]
_cell_length_b [6.1818]
_cell_length_c [10.6985]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.1306]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba2LaSbO6]
_chemical_formula_sum '[Ba4 La2 Sb2 O12]'
_cell_volume [333.8756]
_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 0.2495 0.5052 0.7506 1
La La1 2 0.5000 0.0000 0.0000 1
Sb Sb2 2 0.0000 0.0000 0.5000 1
O O3 4 0.2117 0.7448 0.9951 1
O O4 4 0.2328 0.5079 0.2308 1
O O5 4 0.2470 0.2161 0.5016 1
] | 3.85 | 0.007 | 0.6084 | 0.0115 |
MP | Li10Zn(PS4)4 | data_[Li20Zn2P8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.9105]
_cell_length_b [12.3557]
_cell_length_c [12.9923]
_cell_angle_alpha [89.8423]
_cell_angle_beta [89.9887]
_cell_angle_gamma [89.8374]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li10Zn(PS4)4]
_chemical_formula_sum '[Li20 Zn2 P8 S32]'
_cell_volume [1269.8661]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0142 0.2422 0.5722 1
Li Li1 1 0.2369 0.0013 0.1565 1
Li Li2 1 0.2430 0.7533 0.8426 1
Li Li3 1 0.2446 0.4906 0.1571 1
Li Li4 1 0.2459 0.5029 0.6589 1
Li Li5 1 0.2471 0.2502 0.8488 1
Li Li6 1 0.2499 0.0008 0.6490 1
Li Li7 1 0.2752 0.2375 0.3400 1
Li Li8 1 0.4898 0.4923 0.9279 1
Li Li9 1 0.4924 0.9959 0.9247 1
Li Li10 1 0.5061 0.4853 0.4301 1
Li Li11 1 0.7283 0.7494 0.8400 1
Li Li12 1 0.7399 0.7541 0.3427 1
Li Li13 1 0.7475 0.9975 0.6486 1
Li Li14 1 0.7568 0.2418 0.3410 1
Li Li15 1 0.7574 0.0034 0.1581 1
Li Li16 1 0.7602 0.4994 0.6581 1
Li Li17 1 0.7602 0.4940 0.1565 1
Li Li18 1 0.9869 0.7413 0.0701 1
Li Li19 1 0.9952 0.7474 0.5754 1
Zn Zn20 1 0.2567 0.7538 0.3439 1
Zn Zn21 1 0.7493 0.2482 0.8483 1
P P22 1 0.0018 0.9941 0.4072 1
P P23 1 0.0090 0.4964 0.4095 1
P P24 1 0.4921 0.7541 0.5886 1
P P25 1 0.4977 0.7510 0.0929 1
P P26 1 0.5034 0.2540 0.5949 1
P P27 1 0.5091 0.2493 0.0956 1
P P28 1 0.9898 0.9990 0.9069 1
P P29 1 0.9995 0.4986 0.9135 1
S S30 1 0.0010 0.9440 0.5589 1
S S31 1 0.0015 0.4419 0.0585 1
S S32 1 0.0040 0.6679 0.4014 1
S S33 1 0.0059 0.4464 0.5603 1
S S34 1 0.0156 0.1612 0.4014 1
S S35 1 0.2073 0.9490 0.8329 1
S S36 1 0.2112 0.4454 0.8362 1
S S37 1 0.2236 0.4410 0.3390 1
S S38 1 0.2270 0.9425 0.3391 1
S S39 1 0.2786 0.6975 0.6620 1
S S40 1 0.2795 0.6931 0.1678 1
S S41 1 0.2889 0.1959 0.1563 1
S S42 1 0.2906 0.1966 0.6684 1
S S43 1 0.4850 0.6942 0.9445 1
S S44 1 0.4930 0.6884 0.4377 1
S S45 1 0.4966 0.9164 0.5801 1
S S46 1 0.4968 0.9167 0.0980 1
S S47 1 0.5032 0.4206 0.6056 1
S S48 1 0.5036 0.1983 0.9387 1
S S49 1 0.5047 0.4171 0.0980 1
S S50 1 0.5165 0.1959 0.4504 1
S S51 1 0.7085 0.6941 0.6579 1
S S52 1 0.7106 0.6922 0.1642 1
S S53 1 0.7235 0.1972 0.6707 1
S S54 1 0.7285 0.1986 0.1584 1
S S55 1 0.7749 0.9458 0.8330 1
S S56 1 0.7794 0.4413 0.8389 1
S S57 1 0.7878 0.9456 0.3366 1
S S58 1 0.7928 0.4444 0.3388 1
S S59 1 0.9863 0.6652 0.8980 1
S S60 1 0.9933 0.1669 0.9137 1
S S61 1 0.9941 0.9397 0.0551 1
] | 2.448 | 0.008 | 0.5007 | 0.0128 |
MP | CsCrCoF6 | data_[Cs4Cr4Co4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cr 1.6600 1.4000 0.9400
Co 1.8800 1.3500 0.7683
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.4316]
_cell_length_b [7.4444]
_cell_length_c [10.6817]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [CsCrCoF6]
_chemical_formula_sum '[Cs4 Cr4 Co4 F24]'
_cell_volume [590.9567]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.2500 0.8788 1
Cr Cr1 4 0.0000 0.0000 0.5000 1
Co Co2 4 0.2500 0.2500 0.2500 1
F F3 16 0.1867 0.0498 0.3784 1
F F4 4 0.0000 0.2500 0.1776 1
F F5 4 0.0000 0.2500 0.5612 1
] | 2.215 | 0.0 | 0.4779 | 0.0 |
MP | Sr4Al6TeO12 | data_[Sr8Al12Te2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Al 1.6100 1.2500 0.6750
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [9.4697]
_cell_length_b [9.4697]
_cell_length_c [9.4697]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [Sr4Al6TeO12]
_chemical_formula_sum '[Sr8 Al12 Te2 O24]'
_cell_volume [849.1861]
_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 8 0.2040 0.2040 0.7960 1
Al Al1 12 0.0000 0.2500 0.5000 1
Te Te2 2 0.0000 0.0000 0.0000 1
O O3 24 0.0391 0.3447 0.3447 1
] | 2.838 | 0.0 | 0.5351 | 0.0 |
MP | LiFeF4 | data_[Li8Fe8F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.3934]
_cell_length_b [9.1318]
_cell_length_c [7.2331]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7131]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiFeF4]
_chemical_formula_sum '[Li8 Fe8 F32]'
_cell_volume [646.2612]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.2471 0.0000 1
Li Li1 4 0.2282 0.5000 0.6047 1
Fe Fe2 4 0.0000 0.1906 0.5000 1
Fe Fe3 4 0.2125 0.0000 0.8706 1
F F4 8 0.0503 0.1496 0.7835 1
F F5 8 0.1363 0.3247 0.5194 1
F F6 8 0.1628 0.3507 0.1171 1
F F7 4 0.1338 0.0000 0.5437 1
F F8 4 0.1970 0.0000 0.1209 1
] | 3.671 | 0.058 | 0.5968 | 0.061 |
MP | La2MgO4 | data_[La8Mg4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Mg 1.3100 1.5000 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [5.5714]
_cell_length_b [12.4765]
_cell_length_c [5.6702]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [La2MgO4]
_chemical_formula_sum '[La8 Mg4 O16]'
_cell_volume [394.1481]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 8 0.0000 0.1377 0.5130 1
Mg Mg1 4 0.0000 0.0000 0.0000 1
O O2 8 0.0000 0.1790 0.9367 1
O O3 8 0.2500 0.0150 0.2500 1
] | 3.427 | 0.071 | 0.5801 | 0.0714 |
MP | AgC3N3O | data_[Ag8C24N24O8]
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 [Pbca]
_cell_length_a [8.0437]
_cell_length_b [11.6943]
_cell_length_c [10.4164]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [AgC3N3O]
_chemical_formula_sum '[Ag8 C24 N24 O8]'
_cell_volume [979.8234]
_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
[
Ag Ag0 8 0.2138 0.5049 0.5785 1
C C1 8 0.0699 0.6564 0.8950 1
C C2 8 0.2338 0.6950 0.8728 1
C C3 8 0.2390 0.2028 0.3031 1
N N4 8 0.0630 0.1209 0.5839 1
N N5 8 0.1422 0.1288 0.9215 1
N N6 8 0.2123 0.1175 0.2479 1
O O7 8 0.0075 0.6579 0.6021 1
] | 1.559 | 0.498 | 0.4016 | 0.295 |
MP | K3Sb | data_[K12Sb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.5633]
_cell_length_b [8.5633]
_cell_length_c [8.5633]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K3Sb]
_chemical_formula_sum '[K12 Sb4]'
_cell_volume [627.9415]
_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
K K1 4 0.0000 0.0000 0.5000 1
Sb Sb2 4 0.0000 0.0000 0.0000 1
] | 0.677 | 0.015 | 0.249 | 0.021 |
MP | Li5Ni3(SnO5)2 | data_[Li5Ni3Sn2O10]
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
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2107]
_cell_length_b [5.2295]
_cell_length_c [8.0166]
_cell_angle_alpha [108.2244]
_cell_angle_beta [101.3877]
_cell_angle_gamma [100.7687]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li5Ni3(SnO5)2]
_chemical_formula_sum '[Li5 Ni3 Sn2 O10]'
_cell_volume [196.0232]
_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 0.2247 0.9119 0.4011 1
Li Li1 2 0.4170 0.2972 0.7964 1
Li Li2 1 0.5000 0.5000 0.5000 1
Ni Ni3 2 0.2997 0.1036 0.1001 1
Ni Ni4 1 0.0000 0.5000 0.0000 1
Sn Sn5 2 0.1046 0.7080 0.6989 1
O O6 2 0.0518 0.0919 0.8566 1
O O7 2 0.1413 0.3117 0.5456 1
O O8 2 0.2235 0.4854 0.2277 1
O O9 2 0.3355 0.7022 0.9465 1
O O10 2 0.4574 0.8976 0.6634 1
] | 0.066 | 0.012 | 0.0468 | 0.0176 |
MP | FeH10S2(NO2)4 | data_[Fe1H10S2N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3937]
_cell_length_b [5.9646]
_cell_length_c [7.6385]
_cell_angle_alpha [91.7610]
_cell_angle_beta [107.3359]
_cell_angle_gamma [97.3954]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [FeH10S2(NO2)4]
_chemical_formula_sum '[Fe1 H10 S2 N4 O8]'
_cell_volume [232.0058]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 1 0.0000 0.0000 0.0000 1
H H1 2 0.0478 0.5016 0.2067 1
H H2 2 0.0960 0.1815 0.7056 1
H H3 2 0.2066 0.9520 0.3739 1
H H4 2 0.2377 0.5917 0.4267 1
H H5 2 0.3544 0.6453 0.2474 1
S S6 2 0.3815 0.7614 0.7808 1
N N7 2 0.0813 0.8446 0.2675 1
N N8 2 0.1872 0.6327 0.2878 1
O O9 2 0.1865 0.7423 0.8884 1
O O10 2 0.3228 0.5501 0.6562 1
O O11 2 0.3485 0.2294 0.0875 1
O O12 2 0.3605 0.9646 0.6740 1
] | 4.632 | 0.084 | 0.654 | 0.0813 |
MP | KCaNb2O6F | data_[K4Ca4Nb8O24F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ca 1.0000 1.8000 1.1400
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.4877]
_cell_length_b [7.6504]
_cell_length_c [10.7696]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [KCaNb2O6F]
_chemical_formula_sum '[K4 Ca4 Nb8 O24 F4]'
_cell_volume [616.9210]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.2500 0.2500 0.2500 1
Ca Ca1 4 0.0000 0.0000 0.5000 1
Nb Nb2 4 0.0000 0.0000 0.0000 1
Nb Nb3 4 0.2500 0.2500 0.7500 1
O O4 16 0.1945 0.0643 0.8776 1
O O5 4 0.0000 0.2500 0.0588 1
O O6 4 0.0000 0.2500 0.6812 1
F F7 4 0.0000 0.2500 0.4032 1
] | 2.859 | 0.009 | 0.5368 | 0.014 |
MP | Tb3SOF5 | data_[Tb6S2O2F10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [9.4441]
_cell_length_b [3.7023]
_cell_length_c [9.5032]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.5648]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Tb3SOF5]
_chemical_formula_sum '[Tb6 S2 O2 F10]'
_cell_volume [289.0116]
_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
[
Tb Tb0 1 0.1228 0.5000 0.7141 1
Tb Tb1 1 0.2962 0.5000 0.4030 1
Tb Tb2 1 0.4178 0.0000 0.1342 1
Tb Tb3 1 0.5952 0.5000 0.8968 1
Tb Tb4 1 0.7007 0.0000 0.5851 1
Tb Tb5 1 0.8677 0.0000 0.2710 1
S S6 1 0.3287 0.0000 0.6672 1
S S7 1 0.6729 0.5000 0.3382 1
O O8 1 0.4366 0.0000 0.3876 1
O O9 1 0.6167 0.0000 0.0524 1
F F10 1 0.0440 0.5000 0.4327 1
F F11 1 0.1121 0.0000 0.2737 1
F F12 1 0.1592 0.0000 0.8798 1
F F13 1 0.2724 0.5000 0.1496 1
F F14 1 0.3779 0.5000 0.9530 1
F F15 1 0.5687 0.5000 0.6256 1
F F16 1 0.7244 0.0000 0.8374 1
F F17 1 0.8545 0.5000 0.1178 1
F F18 1 0.8786 0.5000 0.7145 1
F F19 1 0.9528 0.0000 0.5665 1
] | 3.588 | 0.005 | 0.5912 | 0.0088 |
MP | SiH17S3N5 | data_[Si2H34S6N10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4332]
_cell_length_b [6.5649]
_cell_length_c [13.1408]
_cell_angle_alpha [96.5115]
_cell_angle_beta [92.3949]
_cell_angle_gamma [95.1742]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SiH17S3N5]
_chemical_formula_sum '[Si2 H34 S6 N10]'
_cell_volume [548.3943]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 2 0.1143 0.6844 0.1933 1
H H1 2 0.0123 0.1698 0.4706 1
H H2 2 0.1052 0.9591 0.8717 1
H H3 2 0.1609 0.0315 0.3959 1
H H4 2 0.1868 0.2868 0.4057 1
H H5 2 0.2232 0.7346 0.8747 1
H H6 2 0.2243 0.5759 0.6559 1
H H7 2 0.2313 0.4613 0.0407 1
H H8 2 0.2389 0.3402 0.1463 1
H H9 2 0.2436 0.9179 0.9786 1
H H10 2 0.2889 0.1719 0.6963 1
H H11 2 0.2936 0.1336 0.5647 1
H H12 2 0.3283 0.6117 0.5470 1
H H13 2 0.3577 0.9393 0.6381 1
H H14 2 0.3728 0.9646 0.8713 1
H H15 2 0.4249 0.5267 0.1321 1
H H16 2 0.4803 0.6014 0.6491 1
H H17 2 0.4804 0.8330 0.3574 1
S S18 2 0.1733 0.6412 0.3457 1
S S19 2 0.1978 0.3957 0.8623 1
S S20 2 0.2476 0.9634 0.1478 1
N N21 2 0.1610 0.1631 0.4466 1
N N22 2 0.2374 0.8948 0.8976 1
N N23 2 0.2664 0.4826 0.1200 1
N N24 2 0.3450 0.6566 0.6244 1
N N25 2 0.3641 0.1015 0.6358 1
] | 3.344 | 0.0 | 0.5742 | 0.0 |
MP | Cs2KNa | data_[Cs4K2Na2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [15.2008]
_cell_length_b [17.7387]
_cell_length_c [22.0081]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Cs2KNa]
_chemical_formula_sum '[Cs4 K2 Na2]'
_cell_volume [5934.3035]
_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 0.0000 0.2371 0.0000 1
K K1 2 0.0000 0.5000 0.0000 1
Na Na2 2 0.0000 0.0000 0.0000 1
] | 0.159 | 0.529 | 0.0913 | 0.3069 |
MP | Y3TlF10 | data_[Y12Tl4F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Tl 1.6200 1.9000 1.3325
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [8.3306]
_cell_length_b [8.3306]
_cell_length_c [13.5699]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Y3TlF10]
_chemical_formula_sum '[Y12 Tl4 F40]'
_cell_volume [815.5705]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 6 0.0113 0.5057 0.4845 1
Y Y1 6 0.1741 0.3482 0.7268 1
Tl Tl2 2 0.0000 0.0000 0.4921 1
Tl Tl3 2 0.3333 0.6667 0.2316 1
F F4 12 0.0036 0.3403 0.8546 1
F F5 6 0.0435 0.5217 0.6598 1
F F6 6 0.1091 0.2181 0.1917 1
F F7 6 0.1852 0.3705 0.5497 1
F F8 6 0.2231 0.7769 0.0203 1
F F9 2 0.3333 0.6667 0.4407 1
F F10 2 0.3333 0.6667 0.7744 1
] | 5.809 | 0.0 | 0.7109 | 0.0 |
MP | KZn(H2Br)3 | data_[K4Zn4H24Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9248]
_cell_length_b [13.7504]
_cell_length_c [11.3016]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.9498]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KZn(H2Br)3]
_chemical_formula_sum '[K4 Zn4 H24 Br12]'
_cell_volume [1011.5503]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.2056 0.1733 0.9941 1
Zn Zn1 4 0.4821 0.0510 0.7716 1
H H2 4 0.0208 0.1623 0.2738 1
H H3 4 0.0752 0.6511 0.1674 1
H H4 4 0.1491 0.6425 0.1225 1
H H5 4 0.3315 0.7276 0.7816 1
H H6 4 0.3622 0.7027 0.8464 1
H H7 4 0.4597 0.6522 0.9882 1
Br Br8 4 0.1683 0.1328 0.6857 1
Br Br9 4 0.2957 0.5969 0.5232 1
Br Br10 4 0.4068 0.0897 0.3029 1
] | 1.432 | 0.47 | 0.3841 | 0.2839 |
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