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 | Ca2Mg5Si8(HO12)2 | data_[Ca4Mg10Si16H4O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
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 [C2/m]
_cell_length_a [10.0304]
_cell_length_b [18.2723]
_cell_length_c [5.3504]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.4381]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2Mg5Si8(HO12)2]
_chemical_formula_sum '[Ca4 Mg10 Si16 H4 O48]'
_cell_volume [949.6434]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.2778 0.5000 1
Mg Mg1 4 0.0000 0.0881 0.5000 1
Mg Mg2 4 0.0000 0.1774 0.0000 1
Mg Mg3 2 0.0000 0.0000 0.0000 1
Si Si4 8 0.2127 0.3291 0.1977 1
Si Si5 8 0.2229 0.4158 0.7058 1
H H6 4 0.2056 0.0000 0.7700 1
O O7 8 0.1102 0.0869 0.2166 1
O O8 8 0.1189 0.1722 0.7232 1
O O9 8 0.1324 0.2534 0.2058 1
O O10 8 0.1569 0.3671 0.9052 1
O O11 8 0.1590 0.3812 0.4157 1
O O12 4 0.1057 0.0000 0.7142 1
O O13 4 0.1675 0.5000 0.7089 1
] | 4.827 | 0.0 | 0.6643 | 0.0 |
MP | Li7Mn5O12 | data_[Li14Mn10O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.2253]
_cell_length_b [8.6242]
_cell_length_c [9.8007]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.2557]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li7Mn5O12]
_chemical_formula_sum '[Li14 Mn10 O24]'
_cell_volume [438.1189]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2479 0.8365 0.2476 1
Li Li1 4 0.2486 0.5000 0.2425 1
Li Li2 2 0.0000 0.0000 0.0000 1
Mn Mn3 4 0.0000 0.1667 0.5000 1
Mn Mn4 4 0.0000 0.3321 0.0000 1
Mn Mn5 2 0.0000 0.5000 0.5000 1
O O6 8 0.1002 0.6672 0.3823 1
O O7 8 0.1569 0.1786 0.8912 1
O O8 4 0.0984 0.0000 0.3796 1
O O9 4 0.1075 0.5000 0.8880 1
] | 0.639 | 0.014 | 0.2402 | 0.0199 |
MP | K2LiInF6 | data_[K8Li4In4F24]
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
In 1.7800 1.5500 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.3975]
_cell_length_b [8.3975]
_cell_length_c [8.3975]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2LiInF6]
_chemical_formula_sum '[K8 Li4 In4 F24]'
_cell_volume [592.1652]
_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
Li Li1 4 0.0000 0.0000 0.5000 1
In In2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2506 1
] | 5.298 | 0.0 | 0.6877 | 0.0 |
MP | NaTmS2 | data_[Na3Tm3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Tm 1.2500 1.7500 1.0950
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.9313]
_cell_length_b [3.9313]
_cell_length_c [20.0231]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NaTmS2]
_chemical_formula_sum '[Na3 Tm3 S6]'
_cell_volume [268.0002]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 3 -0.0000 -0.0000 0.5000 1
Tm Tm1 3 0.0000 0.0000 0.0000 1
S S2 6 0.0000 0.0000 0.2587 1
] | 2.361 | 0.0 | 0.4924 | 0.0 |
MP | SrLa3(NiO4)2 | data_[Sr2La6Ni4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
La 1.1000 1.9500 1.1720
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [5.4560]
_cell_length_b [5.4407]
_cell_length_c [12.7122]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [SrLa3(NiO4)2]
_chemical_formula_sum '[Sr2 La6 Ni4 O16]'
_cell_volume [377.3515]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.0000 0.3583 1
La La1 2 0.0000 0.0000 0.6377 1
La La2 2 0.5000 0.0000 0.1408 1
La La3 2 0.5000 0.0000 0.8624 1
Ni Ni4 2 0.0000 0.0000 0.9972 1
Ni Ni5 2 0.5000 0.0000 0.4954 1
O O6 8 0.2580 0.2478 0.5035 1
O O7 2 0.0000 0.0000 0.1647 1
O O8 2 0.0000 0.0000 0.8252 1
O O9 2 0.5000 0.0000 0.3243 1
O O10 2 0.5000 0.0000 0.6801 1
] | 0.458 | 0.012 | 0.1935 | 0.0176 |
MP | Na4TiO4 | data_[Na8Ti2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.8064]
_cell_length_b [5.8204]
_cell_length_c [8.7802]
_cell_angle_alpha [81.8626]
_cell_angle_beta [71.4636]
_cell_angle_gamma [68.4002]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na4TiO4]
_chemical_formula_sum '[Na8 Ti2 O8]'
_cell_volume [261.4791]
_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 0.0198 0.7654 0.9355 1
Na Na1 2 0.1106 0.2264 0.6836 1
Na Na2 2 0.2589 0.7422 0.5114 1
Na Na3 2 0.4430 0.7437 0.1005 1
Ti Ti4 2 0.3424 0.2202 0.2582 1
O O5 2 0.1376 0.0263 0.3050 1
O O6 2 0.2057 0.4747 0.1243 1
O O7 2 0.3336 0.9703 0.8631 1
O O8 2 0.3504 0.3418 0.4366 1
] | 3.324 | 0.0 | 0.5727 | 0.0 |
MP | NaSr3LaTi5O15 | data_[Na4Sr12La4Ti20O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sr 0.9500 2.0000 1.3200
La 1.1000 1.9500 1.1720
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [5.5359]
_cell_length_b [5.5359]
_cell_length_c [39.4428]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [NaSr3LaTi5O15]
_chemical_formula_sum '[Na4 Sr12 La4 Ti20 O60]'
_cell_volume [1208.7916]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.2004 1
Sr Sr1 4 0.0000 0.0000 0.1008 1
Sr Sr2 4 0.0000 0.0000 0.3997 1
Sr Sr3 2 0.0000 0.0000 0.0000 1
Sr Sr4 2 0.0000 0.0000 0.5000 1
La La5 4 0.0000 0.0000 0.2996 1
Ti Ti6 8 0.0000 0.5000 0.0503 1
Ti Ti7 8 0.0000 0.5000 0.1511 1
Ti Ti8 4 0.0000 0.5000 0.2500 1
O O9 8 0.0000 0.5000 0.1008 1
O O10 8 0.0000 0.5000 0.2006 1
O O11 8 0.2037 0.2037 0.7490 1
O O12 8 0.2128 0.2128 0.3482 1
O O13 8 0.2238 0.7762 0.8493 1
O O14 8 0.2299 0.2299 0.9495 1
O O15 8 0.2301 0.2301 0.5502 1
O O16 4 0.0000 0.5000 0.0000 1
] | 1.859 | 0.008 | 0.4391 | 0.0128 |
MP | Y20Cu6(Pb3Se14)3 | data_[Y20Cu6Pb9Se42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Cu 1.9000 1.3500 0.8200
Pb 2.3300 1.8000 1.1225
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.2163]
_cell_length_b [15.0781]
_cell_length_c [16.3840]
_cell_angle_alpha [102.4791]
_cell_angle_beta [104.6708]
_cell_angle_gamma [101.9811]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Y20Cu6(Pb3Se14)3]
_chemical_formula_sum '[Y20 Cu6 Pb9 Se42]'
_cell_volume [2065.9346]
_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
[
Y Y0 1 0.0279 0.2658 0.2043 1
Y Y1 1 0.1264 0.5526 0.6313 1
Y Y2 1 0.1571 0.3294 0.8280 1
Y Y3 1 0.1973 0.0997 0.0376 1
Y Y4 1 0.2547 0.8123 0.1197 1
Y Y5 1 0.2950 0.3891 0.4653 1
Y Y6 1 0.3260 0.1636 0.6637 1
Y Y7 1 0.3642 0.9354 0.8715 1
Y Y8 1 0.4540 0.2135 0.3010 1
Y Y9 1 0.4810 0.9990 0.4888 1
Y Y10 1 0.5304 0.7696 0.7032 1
Y Y11 1 0.6336 0.0533 0.1382 1
Y Y12 1 0.6650 0.8359 0.3296 1
Y Y13 1 0.6968 0.6017 0.5359 1
Y Y14 1 0.7977 0.8858 0.9724 1
Y Y15 1 0.8265 0.6712 0.1628 1
Y Y16 1 0.8606 0.4338 0.3685 1
Y Y17 1 0.9346 0.1317 0.4383 1
Y Y18 1 0.9642 0.7216 0.8017 1
Y Y19 1 0.9929 0.4998 0.9961 1
Cu Cu20 1 0.1360 0.3143 0.0298 1
Cu Cu21 1 0.3022 0.1473 0.8616 1
Cu Cu22 1 0.4675 0.9814 0.6961 1
Cu Cu23 1 0.6354 0.8167 0.5277 1
Cu Cu24 1 0.8052 0.6520 0.3631 1
Cu Cu25 1 0.9678 0.4840 0.1950 1
Pb Pb26 1 0.0644 0.8734 0.5390 1
Pb Pb27 1 0.2317 0.7069 0.3738 1
Pb Pb28 1 0.4038 0.5419 0.2108 1
Pb Pb29 1 0.4160 0.6353 0.9407 1
Pb Pb30 1 0.5689 0.3732 0.0435 1
Pb Pb31 1 0.5811 0.4686 0.7740 1
Pb Pb32 1 0.7355 0.2056 0.8774 1
Pb Pb33 1 0.7480 0.3026 0.6083 1
Pb Pb34 1 0.9001 0.0387 0.7084 1
Se Se35 1 0.0114 0.3630 0.5084 1
Se Se36 1 0.0305 0.2008 0.6505 1
Se Se37 1 0.0631 0.1747 0.8970 1
Se Se38 1 0.0752 0.9132 0.9154 1
Se Se39 1 0.1161 0.6663 0.9512 1
Se Se40 1 0.1249 0.6282 0.1736 1
Se Se41 1 0.1425 0.4555 0.3210 1
Se Se42 1 0.1734 0.2024 0.3500 1
Se Se43 1 0.1915 0.0412 0.4890 1
Se Se44 1 0.2285 0.0074 0.7310 1
Se Se45 1 0.2442 0.7449 0.7494 1
Se Se46 1 0.2675 0.4867 0.7715 1
Se Se47 1 0.2892 0.4562 0.0067 1
Se Se48 1 0.3096 0.2856 0.1579 1
Se Se49 1 0.3452 0.0289 0.1761 1
Se Se50 1 0.3655 0.8680 0.3167 1
Se Se51 1 0.3959 0.8448 0.5615 1
Se Se52 1 0.4101 0.5795 0.5829 1
Se Se53 1 0.4355 0.3203 0.6049 1
Se Se54 1 0.4558 0.2907 0.8408 1
Se Se55 1 0.4783 0.1218 0.9895 1
Se Se56 1 0.5069 0.8687 0.0164 1
Se Se57 1 0.5247 0.7076 0.1562 1
Se Se58 1 0.5639 0.6768 0.3976 1
Se Se59 1 0.5755 0.4095 0.4150 1
Se Se60 1 0.6199 0.1221 0.6705 1
Se Se61 1 0.6275 0.1543 0.4387 1
Se Se62 1 0.6439 0.9551 0.8235 1
Se Se63 1 0.6819 0.7048 0.8445 1
Se Se64 1 0.7013 0.5365 0.9923 1
Se Se65 1 0.7297 0.5110 0.2303 1
Se Se66 1 0.7388 0.2456 0.2489 1
Se Se67 1 0.7823 0.9952 0.2794 1
Se Se68 1 0.7881 0.9622 0.5064 1
Se Se69 1 0.8108 0.7892 0.6549 1
Se Se70 1 0.8490 0.5385 0.6795 1
Se Se71 1 0.8674 0.3694 0.8247 1
Se Se72 1 0.8989 0.3435 0.0651 1
Se Se73 1 0.9056 0.0812 0.0782 1
Se Se74 1 0.9532 0.8230 0.1070 1
Se Se75 1 0.9573 0.7908 0.3411 1
Se Se76 1 0.9767 0.6193 0.4888 1
] | 1.307 | 0.025 | 0.3658 | 0.0315 |
MP | Na3Y(SiO3)3 | data_[Na48Y16Si48O144]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Y 1.2200 1.8000 1.0400
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [15.2216]
_cell_length_b [15.3116]
_cell_length_c [15.4076]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Na3Y(SiO3)3]
_chemical_formula_sum '[Na48 Y16 Si48 O144]'
_cell_volume [3591.0157]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0011 0.4577 0.4601 1
Na Na1 4 0.0484 0.9969 0.5449 1
Na Na2 4 0.0983 0.8486 0.8699 1
Na Na3 4 0.1036 0.3715 0.0985 1
Na Na4 4 0.1129 0.6571 0.3565 1
Na Na5 4 0.1211 0.5817 0.6311 1
Na Na6 4 0.1218 0.0927 0.3488 1
Na Na7 4 0.1314 0.3769 0.8374 1
Na Na8 4 0.1393 0.6201 0.0977 1
Na Na9 4 0.1479 0.1270 0.9110 1
Na Na10 4 0.2449 0.2590 0.2459 1
Na Na11 4 0.2471 0.8044 0.1954 1
Y Y12 4 0.1093 0.1372 0.1290 1
Y Y13 4 0.1163 0.6248 0.8720 1
Y Y14 4 0.1295 0.3651 0.6162 1
Y Y15 4 0.1356 0.8791 0.3785 1
Si Si16 4 0.0052 0.7829 0.2172 1
Si Si17 4 0.0256 0.4761 0.2567 1
Si Si18 4 0.0275 0.7532 0.5341 1
Si Si19 4 0.0276 0.2185 0.7732 1
Si Si20 4 0.0277 0.0093 0.7626 1
Si Si21 4 0.0292 0.2244 0.4734 1
Si Si22 4 0.2267 0.9972 0.7273 1
Si Si23 4 0.2272 0.7216 0.5203 1
Si Si24 4 0.2279 0.4992 0.2612 1
Si Si25 4 0.2342 0.5169 0.4674 1
Si Si26 4 0.2381 0.2217 0.4782 1
Si Si27 4 0.2416 0.9742 0.0288 1
O O28 4 0.0045 0.5565 0.3208 1
O O29 4 0.0142 0.1748 0.0230 1
O O30 4 0.0164 0.3853 0.3155 1
O O31 4 0.0173 0.6418 0.9796 1
O O32 4 0.0183 0.7273 0.1249 1
O O33 4 0.0213 0.4584 0.6590 1
O O34 4 0.0227 0.3155 0.5261 1
O O35 4 0.0285 0.2640 0.8730 1
O O36 4 0.0289 0.5098 0.8266 1
O O37 4 0.0302 0.8462 0.4836 1
O O38 4 0.0318 0.9712 0.3316 1
O O39 4 0.0463 0.1125 0.7962 1
O O40 4 0.0648 0.7256 0.7767 1
O O41 4 0.0763 0.2446 0.2269 1
O O42 4 0.0982 0.7810 0.2701 1
O O43 4 0.1101 0.2653 0.7256 1
O O44 4 0.1257 0.9629 0.7524 1
O O45 4 0.1277 0.7204 0.5659 1
O O46 4 0.1289 0.4807 0.2189 1
O O47 4 0.1341 0.2005 0.4506 1
O O48 4 0.1509 0.4767 0.5181 1
O O49 4 0.1524 0.0326 0.0316 1
O O50 4 0.1743 0.5354 0.9734 1
O O51 4 0.1800 0.9863 0.4690 1
O O52 4 0.2027 0.2425 0.0893 1
O O53 4 0.2094 0.0876 0.2278 1
O O54 4 0.2098 0.7366 0.8966 1
O O55 4 0.2117 0.5375 0.3624 1
O O56 4 0.2128 0.5884 0.7604 1
O O57 4 0.2142 0.8755 0.9924 1
O O58 4 0.2190 0.0427 0.6289 1
O O59 4 0.2232 0.7691 0.4266 1
O O60 4 0.2302 0.4204 0.7073 1
O O61 4 0.2400 0.2786 0.5670 1
O O62 4 0.2454 0.9245 0.2930 1
O O63 4 0.2455 0.3834 0.0076 1
] | 4.235 | 0.0 | 0.6318 | 0.0 |
MP | KNd9(Si3O13)2 | data_[K1Nd9Si6O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nd 1.1400 1.8500 1.2765
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [9.6532]
_cell_length_b [9.6532]
_cell_length_c [7.1639]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [KNd9(Si3O13)2]
_chemical_formula_sum '[K1 Nd9 Si6 O26]'
_cell_volume [578.1222]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.0000 0.0000 0.0050 1
Nd Nd1 3 0.0915 0.4350 0.2545 1
Nd Nd2 3 0.1003 0.6791 0.7585 1
Nd Nd3 1 0.0000 0.0000 0.5057 1
Nd Nd4 1 0.6667 0.3333 0.0039 1
Nd Nd5 1 0.6667 0.3333 0.5043 1
Si Si6 3 0.3054 0.2696 0.2606 1
Si Si7 3 0.3660 0.0657 0.7493 1
O O8 3 0.0237 0.1971 0.7359 1
O O9 3 0.0859 0.7482 0.0798 1
O O10 3 0.0862 0.7533 0.4415 1
O O11 3 0.2187 0.0753 0.2793 1
O O12 3 0.4297 0.0164 0.9391 1
O O13 3 0.4414 0.0191 0.5685 1
O O14 3 0.4599 0.2634 0.7537 1
O O15 3 0.5027 0.3489 0.2540 1
O O16 1 0.3333 0.6667 0.2595 1
O O17 1 0.3333 0.6667 0.7571 1
] | 4.454 | 0.0 | 0.6443 | 0.0 |
MP | Mg30AlCO32 | data_[Mg30Al1C1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
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 [8.4618]
_cell_length_b [8.4618]
_cell_length_c [8.6005]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg30AlCO32]
_chemical_formula_sum '[Mg30 Al1 C1 O32]'
_cell_volume [615.8100]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.0000 0.2458 0.2529 1
Mg Mg1 8 0.2493 0.5000 0.2509 1
Mg Mg2 4 0.2478 0.2478 0.5000 1
Mg Mg3 4 0.2499 0.2499 0.0000 1
Mg Mg4 2 0.0000 0.5000 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.5000 1
Mg Mg6 1 0.5000 0.5000 0.0000 1
Mg Mg7 1 0.5000 0.5000 0.5000 1
Al Al8 1 0.0000 0.0000 0.0000 1
C C9 1 0.0000 0.0000 0.5000 1
O O10 8 0.2492 0.2492 0.2503 1
O O11 4 0.0000 0.2424 0.0000 1
O O12 4 0.0000 0.2548 0.5000 1
O O13 4 0.0000 0.5000 0.2478 1
O O14 4 0.2488 0.5000 0.0000 1
O O15 4 0.2502 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2100 1
O O17 2 0.5000 0.5000 0.2492 1
] | 1.83 | 0.127 | 0.4357 | 0.1113 |
MP | K2Ge2Se5 | data_[K8Ge8Se20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ge 2.0100 1.2500 0.7700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [10.0749]
_cell_length_b [11.9131]
_cell_length_c [10.4344]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1517]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [K2Ge2Se5]
_chemical_formula_sum '[K8 Ge8 Se20]'
_cell_volume [1252.3671]
_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 0.3616 0.5075 0.6661 1
K K1 2 0.0408 0.7500 0.4185 1
K K2 2 0.4062 0.7500 0.1074 1
Ge Ge3 4 0.2329 0.0879 0.2632 1
Ge Ge4 2 0.0886 0.7500 0.8208 1
Ge Ge5 2 0.2014 0.2500 0.9461 1
Se Se6 4 0.0052 0.5849 0.7111 1
Se Se7 4 0.2963 0.0834 0.0410 1
Se Se8 4 0.3163 0.5741 0.3563 1
Se Se9 2 0.0359 0.7500 0.0443 1
Se Se10 2 0.2655 0.2500 0.7333 1
Se Se11 2 0.3159 0.7500 0.8004 1
Se Se12 2 0.3252 0.2500 0.3726 1
] | 1.95 | 0.0 | 0.4496 | 0.0 |
MP | Li3Mn2O5 | data_[Li6Mn4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2417]
_cell_length_b [5.9390]
_cell_length_c [6.5068]
_cell_angle_alpha [104.4797]
_cell_angle_beta [95.6806]
_cell_angle_gamma [109.6124]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3Mn2O5]
_chemical_formula_sum '[Li6 Mn4 O10]'
_cell_volume [180.9943]
_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 0.2088 0.3979 0.9004 1
Li Li1 2 0.3907 0.7952 0.3107 1
Li Li2 1 0.0000 0.0000 0.5000 1
Li Li3 1 0.0000 0.5000 0.5000 1
Mn Mn4 2 0.1991 0.8968 0.8994 1
Mn Mn5 2 0.4008 0.3006 0.3017 1
O O6 2 0.1143 0.4184 0.2031 1
O O7 2 0.1224 0.9615 0.2003 1
O O8 2 0.3238 0.8386 0.6262 1
O O9 2 0.3271 0.3600 0.5921 1
O O10 2 0.4791 0.2438 0.0129 1
] | 1.003 | 0.022 | 0.3154 | 0.0285 |
MP | BaB2F8 | data_[Ba8B16F64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
B 2.0400 0.8500 0.4100
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.4791]
_cell_length_b [16.5943]
_cell_length_c [10.9942]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.3903]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaB2F8]
_chemical_formula_sum '[Ba8 B16 F64]'
_cell_volume [1397.5023]
_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
[
Ba Ba0 4 0.0005 0.1572 0.7259 1
Ba Ba1 4 0.4787 0.5959 0.2363 1
B B2 4 0.2389 0.0074 0.9246 1
B B3 4 0.2401 0.0089 0.4371 1
B B4 4 0.2471 0.7374 0.5703 1
B B5 4 0.2791 0.2456 0.0654 1
F F6 4 0.0593 0.0195 0.8848 1
F F7 4 0.0597 0.0009 0.3919 1
F F8 4 0.1644 0.7125 0.4339 1
F F9 4 0.1719 0.6849 0.0780 1
F F10 4 0.1943 0.2385 0.4249 1
F F11 4 0.2126 0.6825 0.6541 1
F F12 4 0.2142 0.1703 0.0920 1
F F13 4 0.2393 0.1929 0.6369 1
F F14 4 0.2689 0.5572 0.3516 1
F F15 4 0.2826 0.0615 0.3551 1
F F16 4 0.3070 0.0800 0.8928 1
F F17 4 0.3088 0.5709 0.9320 1
F F18 4 0.3214 0.0338 0.5737 1
F F19 4 0.3272 0.5077 0.5647 1
F F20 4 0.4255 0.7494 0.6125 1
F F21 4 0.4602 0.2372 0.1095 1
] | 7.936 | 0.027 | 0.7904 | 0.0335 |
MP | Rb2Ti(TeO4)3 | data_[Rb4Ti2Te6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ti 1.5400 1.4000 0.8517
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [12.5145]
_cell_length_b [7.2687]
_cell_length_c [7.2372]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.9787]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Rb2Ti(TeO4)3]
_chemical_formula_sum '[Rb4 Ti2 Te6 O24]'
_cell_volume [539.4111]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.1339 0.9822 0.3802 1
Ti Ti1 2 0.0000 0.4981 0.0000 1
Te Te2 4 0.2500 0.7488 0.0003 1
Te Te3 2 0.0000 0.4985 0.5000 1
O O4 4 0.0653 0.5005 0.3194 1
O O5 4 0.1267 0.6974 0.6748 1
O O6 4 0.1270 0.6916 0.0654 1
O O7 4 0.1276 0.3008 0.6739 1
O O8 4 0.1278 0.3074 0.0666 1
O O9 4 0.1740 0.9991 0.9277 1
] | 1.524 | 0.001 | 0.3969 | 0.0024 |
MP | Li8Mn9O18 | data_[Li16Mn18O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.5454]
_cell_length_b [6.5471]
_cell_length_c [16.3828]
_cell_angle_alpha [85.4953]
_cell_angle_beta [85.5667]
_cell_angle_gamma [82.5353]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li8Mn9O18]
_chemical_formula_sum '[Li16 Mn18 O36]'
_cell_volume [692.3580]
_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 0.0805 0.4090 0.9222 1
Li Li1 1 0.0844 0.4243 0.5807 1
Li Li2 1 0.0878 0.4160 0.2479 1
Li Li3 1 0.2478 0.2477 0.7474 1
Li Li4 1 0.2652 0.2466 0.4138 1
Li Li5 1 0.4079 0.0804 0.9235 1
Li Li6 1 0.4184 0.0816 0.2531 1
Li Li7 1 0.4280 0.0875 0.5747 1
Li Li8 1 0.5679 0.9290 0.0864 1
Li Li9 1 0.5765 0.9106 0.7577 1
Li Li10 1 0.7457 0.7522 0.2515 1
Li Li11 1 0.7459 0.7457 0.9240 1
Li Li12 1 0.7570 0.7627 0.5716 1
Li Li13 1 0.9090 0.6029 0.4084 1
Li Li14 1 0.9107 0.5798 0.7558 1
Li Li15 1 0.9280 0.5681 0.0864 1
Mn Mn16 1 0.1621 0.8302 0.8347 1
Mn Mn17 1 0.1693 0.8365 0.1678 1
Mn Mn18 1 0.1833 0.8443 0.4960 1
Mn Mn19 1 0.3277 0.6664 0.6677 1
Mn Mn20 1 0.3277 0.6603 0.0009 1
Mn Mn21 1 0.3380 0.6688 0.3333 1
Mn Mn22 1 0.4965 0.4961 0.8339 1
Mn Mn23 1 0.5009 0.4998 0.1657 1
Mn Mn24 1 0.5075 0.5119 0.4990 1
Mn Mn25 1 0.6611 0.3278 0.0009 1
Mn Mn26 1 0.6644 0.3278 0.3334 1
Mn Mn27 1 0.6647 0.3297 0.6676 1
Mn Mn28 1 0.8307 0.1622 0.8348 1
Mn Mn29 1 0.8360 0.1685 0.1680 1
Mn Mn30 1 0.8396 0.1782 0.4964 1
Mn Mn31 1 0.9968 0.9968 0.0030 1
Mn Mn32 1 0.9985 0.9999 0.3333 1
Mn Mn33 1 0.9989 0.9999 0.6654 1
O O34 1 0.0444 0.7207 0.6289 1
O O35 1 0.0471 0.7132 0.9649 1
O O36 1 0.0507 0.7195 0.2996 1
O O37 1 0.1026 0.1004 0.2232 1
O O38 1 0.1125 0.1118 0.8702 1
O O39 1 0.1207 0.1227 0.5344 1
O O40 1 0.2158 0.5470 0.7990 1
O O41 1 0.2186 0.5589 0.1310 1
O O42 1 0.2251 0.5612 0.4636 1
O O43 1 0.2762 0.9535 0.3667 1
O O44 1 0.2775 0.9443 0.7054 1
O O45 1 0.2811 0.9399 0.0355 1
O O46 1 0.3827 0.3851 0.2968 1
O O47 1 0.3830 0.3843 0.6335 1
O O48 1 0.3965 0.3959 0.9442 1
O O49 1 0.4477 0.7764 0.8679 1
O O50 1 0.4494 0.7802 0.5467 1
O O51 1 0.4512 0.7843 0.2025 1
O O52 1 0.5481 0.2160 0.7982 1
O O53 1 0.5565 0.2322 0.4655 1
O O54 1 0.5593 0.2195 0.1296 1
O O55 1 0.5979 0.5976 0.7220 1
O O56 1 0.6103 0.6107 0.0346 1
O O57 1 0.6193 0.6067 0.3675 1
O O58 1 0.7132 0.0473 0.9647 1
O O59 1 0.7210 0.0520 0.6258 1
O O60 1 0.7244 0.0532 0.2929 1
O O61 1 0.7774 0.4476 0.8675 1
O O62 1 0.7858 0.4521 0.2009 1
O O63 1 0.7860 0.4582 0.5388 1
O O64 1 0.8804 0.8818 0.7979 1
O O65 1 0.8892 0.8882 0.1310 1
O O66 1 0.9105 0.9024 0.4486 1
O O67 1 0.9416 0.2811 0.0344 1
O O68 1 0.9448 0.2806 0.7032 1
O O69 1 0.9502 0.2801 0.3683 1
] | 0.638 | 0.028 | 0.2399 | 0.0345 |
MP | B5H2Pb2O11 | data_[B20H8Pb8O44]
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
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7003]
_cell_length_b [11.5181]
_cell_length_c [13.0759]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.8196]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [B5H2Pb2O11]
_chemical_formula_sum '[B20 H8 Pb8 O44]'
_cell_volume [875.5126]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 4 0.0535 0.2014 0.6829 1
B B1 4 0.1583 0.7143 0.2128 1
B B2 4 0.2204 0.7216 0.0396 1
B B3 4 0.2626 0.0095 0.7588 1
B B4 4 0.4839 0.1910 0.7729 1
H H5 4 0.1949 0.0663 0.5007 1
H H6 4 0.2044 0.5298 0.5117 1
Pb Pb7 4 0.2948 0.0216 0.3134 1
Pb Pb8 4 0.3428 0.2161 0.0177 1
O O9 4 0.0497 0.2396 0.2817 1
O O10 4 0.0566 0.0690 0.6991 1
O O11 4 0.0707 0.7017 0.0814 1
O O12 4 0.0977 0.0284 0.9562 1
O O13 4 0.1593 0.7267 0.9247 1
O O14 4 0.2617 0.2339 0.6779 1
O O15 4 0.2762 0.6071 0.2769 1
O O16 4 0.3369 0.6944 0.7614 1
O O17 4 0.3479 0.0725 0.5091 1
O O18 4 0.4519 0.7381 0.1193 1
O O19 4 0.4688 0.0680 0.8027 1
] | 0.159 | 0.053 | 0.0913 | 0.0569 |
MP | BaGdCl5 | data_[Ba4Gd4Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Gd 1.2000 1.8000 1.0750
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [5.5754]
_cell_length_b [19.4763]
_cell_length_c [6.9323]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.2712]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaGdCl5]
_chemical_formula_sum '[Ba4 Gd4 Cl20]'
_cell_volume [751.5342]
_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
[
Ba Ba0 4 0.0000 0.3278 0.2500 1
Gd Gd1 4 0.0000 0.0766 0.2500 1
Cl Cl2 8 0.0072 0.1880 0.9989 1
Cl Cl3 8 0.2417 0.0323 0.5967 1
Cl Cl4 4 0.0000 0.3732 0.7500 1
] | 1.998 | 0.01 | 0.4549 | 0.0152 |
MP | Cr(AgO2)2 | data_[Cr4Ag8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.2483]
_cell_length_b [7.0302]
_cell_length_c [5.6939]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cr(AgO2)2]
_chemical_formula_sum '[Cr4 Ag8 O16]'
_cell_volume [410.2350]
_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
[
Cr Cr0 4 0.1825 0.7500 0.4594 1
Ag Ag1 4 0.0000 0.0000 0.0000 1
Ag Ag2 4 0.1444 0.2500 0.4804 1
O O3 8 0.1139 0.5552 0.3394 1
O O4 4 0.1546 0.2500 0.8987 1
O O5 4 0.1551 0.7500 0.7485 1
] | 1.39 | 0.024 | 0.3781 | 0.0305 |
MP | La(HO)3 | data_[La4H12O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4759]
_cell_length_b [11.3019]
_cell_length_c [6.8833]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.9135]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [La(HO)3]
_chemical_formula_sum '[La4 H12 O12]'
_cell_volume [423.7324]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0106 0.1703 0.4587 1
H H1 4 0.2384 0.0254 0.7924 1
H H2 4 0.3113 0.6191 0.7297 1
H H3 4 0.4130 0.1946 0.1848 1
O O4 4 0.2044 0.0073 0.6544 1
O O5 4 0.2278 0.6928 0.7549 1
O O6 4 0.2341 0.1871 0.1734 1
] | 4.166 | 0.085 | 0.6278 | 0.082 |
MP | Sr3LaC2N4F5 | data_[Sr6La2C4N8F10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
La 1.1000 1.9500 1.1720
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [6.6276]
_cell_length_b [11.5452]
_cell_length_c [6.6758]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.5921]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Sr3LaC2N4F5]
_chemical_formula_sum '[Sr6 La2 C4 N8 F10]'
_cell_volume [444.1833]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.2459 0.3372 0.9999 1
Sr Sr1 2 0.4175 0.0000 0.3264 1
La La2 2 0.0876 0.0000 0.6788 1
C C3 4 0.2522 0.2512 0.5008 1
N N4 4 0.1731 0.1734 0.3553 1
N N5 4 0.3317 0.3290 0.6484 1
F F6 4 0.3615 0.8681 0.9931 1
F F7 2 0.0022 0.0000 0.9917 1
F F8 2 0.2753 0.5000 0.2786 1
F F9 2 0.4888 0.0000 0.7296 1
] | 3.69 | 0.02 | 0.598 | 0.0264 |
MP | ZnGa3N3O | data_[Zn4Ga12N12O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ga 1.8100 1.3000 0.7600
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.4741]
_cell_length_b [6.4738]
_cell_length_c [10.5207]
_cell_angle_alpha [89.9357]
_cell_angle_beta [89.9040]
_cell_angle_gamma [59.9964]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ZnGa3N3O]
_chemical_formula_sum '[Zn4 Ga12 N12 O4]'
_cell_volume [381.8556]
_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 1 0.1671 0.3342 0.5058 1
Zn Zn1 1 0.3385 0.1616 0.2542 1
Zn Zn2 1 0.6781 0.3393 0.0044 1
Zn Zn3 1 0.8387 0.6779 0.7569 1
Ga Ga4 1 0.1601 0.8245 0.9981 1
Ga Ga5 1 0.1601 0.3356 0.9995 1
Ga Ga6 1 0.1795 0.8383 0.4979 1
Ga Ga7 1 0.3250 0.1595 0.7478 1
Ga Ga8 1 0.3350 0.6745 0.2496 1
Ga Ga9 1 0.3363 0.6707 0.7496 1
Ga Ga10 1 0.6596 0.8392 0.4997 1
Ga Ga11 1 0.6616 0.3214 0.4976 1
Ga Ga12 1 0.6692 0.8345 0.9996 1
Ga Ga13 1 0.8260 0.1646 0.2479 1
Ga Ga14 1 0.8343 0.1587 0.7481 1
Ga Ga15 1 0.8352 0.6667 0.2496 1
N N16 1 0.1609 0.8234 0.3140 1
N N17 1 0.1673 0.3343 0.8123 1
N N18 1 0.1769 0.8376 0.8141 1
N N19 1 0.3342 0.6667 0.0632 1
N N20 1 0.3370 0.6736 0.5638 1
N N21 1 0.3374 0.1631 0.5630 1
N N22 1 0.6610 0.8373 0.8141 1
N N23 1 0.6667 0.8327 0.3133 1
N N24 1 0.6771 0.3395 0.3132 1
N N25 1 0.8264 0.1632 0.5638 1
N N26 1 0.8376 0.6768 0.0634 1
N N27 1 0.8377 0.1609 0.0639 1
O O28 1 0.1615 0.3397 0.3029 1
O O29 1 0.3212 0.1617 0.0543 1
O O30 1 0.6605 0.3218 0.8046 1
O O31 1 0.8325 0.6666 0.5537 1
] | 1.125 | 5.25 | 0.3367 | 0.9886 |
MP | Li4Mn2Nb3Cr3O16 | data_[Li8Mn4Nb6Cr6O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Nb 1.6000 1.4500 0.8200
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.5247]
_cell_length_b [6.1422]
_cell_length_c [10.0494]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1420]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Mn2Nb3Cr3O16]
_chemical_formula_sum '[Li8 Mn4 Nb6 Cr6 O32]'
_cell_volume [649.6445]
_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 0.1636 0.5000 0.6266 1
Li Li1 2 0.3331 0.0000 0.0965 1
Li Li2 2 0.4907 0.5000 0.5086 1
Li Li3 2 0.4931 0.5000 0.9956 1
Mn Mn4 2 0.1712 0.5000 0.9838 1
Mn Mn5 2 0.3432 0.0000 0.5190 1
Nb Nb6 4 0.0874 0.2525 0.2847 1
Nb Nb7 2 0.1711 0.0000 0.7837 1
Cr Cr8 4 0.4161 0.2480 0.7849 1
Cr Cr9 2 0.3333 0.5000 0.2850 1
O O10 4 0.0798 0.2303 0.8964 1
O O11 4 0.2395 0.2704 0.1731 1
O O12 4 0.2537 0.2249 0.6683 1
O O13 4 0.4257 0.2672 0.3918 1
O O14 2 0.0001 0.0000 0.1825 1
O O15 2 0.0133 0.5000 0.1758 1
O O16 2 0.1582 0.0000 0.3952 1
O O17 2 0.1660 0.5000 0.3957 1
O O18 2 0.3315 0.0000 0.8955 1
O O19 2 0.3446 0.5000 0.8917 1
O O20 2 0.4822 0.0000 0.6715 1
O O21 2 0.4998 0.5000 0.6870 1
] | 0.108 | 0.092 | 0.0683 | 0.0871 |
MP | K4UC2O11 | data_[K16U4C8O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
U 1.3800 1.7500 0.9913
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1246]
_cell_length_b [9.2946]
_cell_length_c [19.4225]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6515]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K4UC2O11]
_chemical_formula_sum '[K16 U4 C8 O44]'
_cell_volume [1211.2576]
_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 0.2071 0.0181 0.7971 1
K K1 4 0.2796 0.0909 0.0160 1
K K2 4 0.2953 0.6808 0.6976 1
K K3 4 0.3824 0.5120 0.0836 1
U U4 4 0.0625 0.6802 0.8873 1
C C5 4 0.1026 0.1284 0.3897 1
C C6 4 0.2991 0.1649 0.1897 1
O O7 4 0.0133 0.1840 0.5304 1
O O8 4 0.0692 0.5628 0.1438 1
O O9 4 0.1226 0.2368 0.8856 1
O O10 4 0.1253 0.6793 0.8021 1
O O11 4 0.1317 0.0990 0.1509 1
O O12 4 0.2476 0.0412 0.4261 1
O O13 4 0.2885 0.6299 0.4259 1
O O14 4 0.2888 0.1930 0.6880 1
O O15 4 0.3944 0.7480 0.9569 1
O O16 4 0.4554 0.0971 0.2246 1
O O17 4 0.4680 0.6915 0.5896 1
] | 0.801 | 0.37 | 0.2762 | 0.2415 |
MP | U6Rh2S15 | data_[U24Rh8S60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Rh 2.2800 1.3500 0.7450
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [13.0288]
_cell_length_b [13.0288]
_cell_length_c [13.0288]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [U6Rh2S15]
_chemical_formula_sum '[U24 Rh8 S60]'
_cell_volume [2211.6177]
_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
[
U U0 24 0.0000 0.2951 0.7049 1
Rh Rh1 8 0.2500 0.2500 0.2500 1
S S2 48 0.1276 0.1276 0.3110 1
S S3 12 0.0000 0.2500 0.5000 1
] | 0.007 | 0.0 | 0.0079 | 0.0 |
MP | MgMn2O4 | data_[Mg8Mn16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [11.2709]
_cell_length_b [5.6917]
_cell_length_c [15.8093]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.6731]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [MgMn2O4]
_chemical_formula_sum '[Mg8 Mn16 O32]'
_cell_volume [745.6585]
_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 0.2547 0.3890 0.0753 1
Mg Mg1 4 0.3883 0.1136 0.3259 1
Mn Mn2 4 0.0829 0.3794 0.1500 1
Mn Mn3 4 0.0863 0.1271 0.6406 1
Mn Mn4 4 0.2702 0.1228 0.4369 1
Mn Mn5 4 0.3071 0.3806 0.9319 1
O O6 4 0.0472 0.1183 0.3820 1
O O7 4 0.0681 0.3676 0.9001 1
O O8 4 0.1929 0.3865 0.6378 1
O O9 4 0.2197 0.1418 0.1560 1
O O10 4 0.2660 0.3543 0.3399 1
O O11 4 0.2678 0.1133 0.8411 1
O O12 4 0.3625 0.3851 0.5407 1
O O13 4 0.3782 0.1491 0.0521 1
] | 1.188 | 0.168 | 0.3471 | 0.1372 |
MP | ZnH4SeO6 | data_[Zn8H32Se8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.0942]
_cell_length_b [10.5314]
_cell_length_c [10.3308]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [ZnH4SeO6]
_chemical_formula_sum '[Zn8 H32 Se8 O48]'
_cell_volume [989.4223]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 8 0.1643 0.6689 0.1280 1
H H1 8 0.1182 0.0952 0.9610 1
H H2 8 0.1477 0.5166 0.5612 1
H H3 8 0.1689 0.0875 0.3245 1
H H4 8 0.1919 0.6739 0.3704 1
Se Se5 8 0.0316 0.1352 0.6542 1
O O6 8 0.0004 0.0219 0.3556 1
O O7 8 0.0030 0.1890 0.8049 1
O O8 8 0.0887 0.7106 0.9442 1
O O9 8 0.1446 0.0760 0.0512 1
O O10 8 0.2058 0.1600 0.6088 1
O O11 8 0.2263 0.6085 0.3080 1
] | 2.907 | 0.018 | 0.5408 | 0.0243 |
MP | CsTa2P5O18 | data_[Cs2Ta4P10O36]
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 [P-1]
_cell_length_a [5.2157]
_cell_length_b [11.0814]
_cell_length_c [14.6281]
_cell_angle_alpha [82.9452]
_cell_angle_beta [87.1454]
_cell_angle_gamma [85.1235]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CsTa2P5O18]
_chemical_formula_sum '[Cs2 Ta4 P10 O36]'
_cell_volume [835.3600]
_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 0.2865 0.0966 0.3791 1
Ta Ta1 2 0.2501 0.5574 0.3532 1
Ta Ta2 2 0.2946 0.2899 0.0089 1
P P3 2 0.1969 0.8497 0.8610 1
P P4 2 0.2131 0.5544 0.1118 1
P P5 2 0.2235 0.6284 0.5774 1
P P6 2 0.2925 0.2313 0.6684 1
P P7 2 0.3987 0.0870 0.8465 1
O O8 2 0.0251 0.3611 0.9188 1
O O9 2 0.0365 0.4158 0.3769 1
O O10 2 0.0395 0.1929 0.0772 1
O O11 2 0.0635 0.3301 0.6552 1
O O12 2 0.1841 0.8446 0.7613 1
O O13 2 0.1866 0.4260 0.0839 1
O O14 2 0.2106 0.9851 0.8898 1
O O15 2 0.2247 0.1719 0.7740 1
O O16 2 0.2367 0.7622 0.5654 1
O O17 2 0.2374 0.5458 0.2158 1
O O18 2 0.2542 0.5702 0.4835 1
O O19 2 0.3154 0.1386 0.6034 1
O O20 2 0.3518 0.9620 0.1906 1
O O21 2 0.3998 0.1640 0.9287 1
O O22 2 0.4367 0.7744 0.9065 1
O O23 2 0.4396 0.5556 0.6384 1
O O24 2 0.4581 0.6032 0.0622 1
O O25 2 0.4641 0.6989 0.3234 1
] | 2.993 | 0.0 | 0.5477 | 0.0 |
MP | Zn(CrS2)2 | data_[Zn8Cr16S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cr 1.6600 1.4000 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.0433]
_cell_length_b [10.0433]
_cell_length_c [10.0433]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Zn(CrS2)2]
_chemical_formula_sum '[Zn8 Cr16 S32]'
_cell_volume [1013.0385]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 8 0.0000 0.0000 0.5000 1
Cr Cr1 16 0.1250 0.1250 0.1250 1
S S2 32 0.1145 0.1145 0.8855 1
] | 0.034 | 0.0 | 0.0279 | 0.0 |
MP | Li7PS6 | data_[Li28P4S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [14.1686]
_cell_length_b [7.1734]
_cell_length_c [9.8570]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Li7PS6]
_chemical_formula_sum '[Li28 P4 S24]'
_cell_volume [1001.8309]
_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 0.0265 0.1717 0.3314 1
Li Li1 4 0.0427 0.4454 0.9836 1
Li Li2 4 0.1091 0.0493 0.0201 1
Li Li3 4 0.1278 0.6465 0.1710 1
Li Li4 4 0.1793 0.7432 0.6921 1
Li Li5 4 0.2173 0.3941 0.3827 1
Li Li6 4 0.2345 0.4759 0.9657 1
P P7 4 0.1147 0.2319 0.6848 1
S S8 4 0.0008 0.7877 0.3110 1
S S9 4 0.1048 0.0110 0.5520 1
S S10 4 0.1140 0.4741 0.5716 1
S S11 4 0.1308 0.7370 0.9302 1
S S12 4 0.1444 0.3043 0.1683 1
S S13 4 0.2323 0.2204 0.8049 1
] | 2.08 | 0.033 | 0.4639 | 0.0392 |
MP | Sr3Fe2(SeO3)6 | data_[Sr18Fe12Se36O108]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Fe 1.8300 1.4000 0.8525
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [8.9207]
_cell_length_b [8.9207]
_cell_length_c [40.2113]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Sr3Fe2(SeO3)6]
_chemical_formula_sum '[Sr18 Fe12 Se36 O108]'
_cell_volume [2771.2257]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 18 0.0000 0.4117 0.2500 1
Fe Fe1 6 0.0000 0.0000 0.2500 1
Fe Fe2 6 0.0000 0.0000 0.0000 1
Se Se3 36 0.0027 0.2869 0.8039 1
O O4 36 0.0413 0.1982 0.0311 1
O O5 36 0.0604 0.2349 0.3883 1
O O6 36 0.0967 0.8822 0.7198 1
] | 2.439 | 0.0 | 0.4999 | 0.0 |
MP | Ca2CuB2(HO)12 | data_[Ca2Cu1B2H12O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Cu 1.9000 1.3500 0.8200
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.7637]
_cell_length_b [5.7995]
_cell_length_c [8.1620]
_cell_angle_alpha [82.8424]
_cell_angle_beta [70.4490]
_cell_angle_gamma [89.8168]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca2CuB2(HO)12]
_chemical_formula_sum '[Ca2 Cu1 B2 H12 O12]'
_cell_volume [254.8790]
_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 2 0.2224 0.4946 0.7642 1
Cu Cu1 1 0.0000 0.0000 0.0000 1
B B2 2 0.2457 0.2866 0.4089 1
H H3 2 0.0412 0.0521 0.6288 1
H H4 2 0.1937 0.6362 0.3809 1
H H5 2 0.2010 0.2279 0.1771 1
H H6 2 0.2933 0.7075 0.0426 1
H H7 2 0.4346 0.0688 0.9050 1
H H8 2 0.4712 0.0018 0.3876 1
O O9 2 0.0922 0.2443 0.2993 1
O O10 2 0.0940 0.2194 0.5963 1
O O11 2 0.1405 0.6955 0.0166 1
O O12 2 0.3094 0.1766 0.9581 1
O O13 2 0.3277 0.5332 0.3898 1
O O14 2 0.4823 0.1689 0.3527 1
] | 0.621 | 0.036 | 0.2359 | 0.042 |
MP | Na3VPCO7 | data_[Na6V2P2C2O14]
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
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.3881]
_cell_length_b [6.7720]
_cell_length_c [8.9213]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4820]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Na3VPCO7]
_chemical_formula_sum '[Na6 V2 P2 C2 O14]'
_cell_volume [325.4139]
_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 0.0019 0.0144 0.4981 1
Na Na1 2 0.0550 0.2704 0.1619 1
Na Na2 2 0.4993 0.0127 0.0005 1
V V3 2 0.4522 0.7627 0.2802 1
P P4 2 0.4849 0.7631 0.6564 1
C C5 2 0.0017 0.7623 0.1633 1
O O6 2 0.0531 0.7625 0.3051 1
O O7 2 0.1874 0.7621 0.0699 1
O O8 2 0.1992 0.7643 0.6411 1
O O9 2 0.2266 0.2620 0.8880 1
O O10 2 0.3879 0.2626 0.4979 1
O O11 2 0.4205 0.4460 0.2496 1
O O12 2 0.4214 0.0800 0.2497 1
] | 2.323 | 0.038 | 0.4887 | 0.0438 |
MP | HgH16(Br3N2)2 | data_[Hg2H32Br12N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
H 2.2000 0.2500 0.0000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [9.1298]
_cell_length_b [9.4826]
_cell_length_c [9.1240]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [HgH16(Br3N2)2]
_chemical_formula_sum '[Hg2 H32 Br12 N8]'
_cell_volume [789.9064]
_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
[
Hg Hg0 2 0.0000 0.0000 0.0000 1
H H1 8 0.0734 0.6977 0.1842 1
H H2 8 0.0972 0.5811 0.3240 1
H H3 8 0.2084 0.7216 0.3122 1
H H4 8 0.2217 0.5900 0.1894 1
Br Br5 4 0.0000 0.0000 0.2826 1
Br Br6 4 0.1379 0.3204 0.0000 1
Br Br7 4 0.1745 0.3777 0.5000 1
N N8 8 0.1490 0.6481 0.2512 1
] | 2.013 | 0.02 | 0.4566 | 0.0264 |
MP | NaCr12Si8BrO28 | data_[Na2Cr24Si16Br2O56]
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
Si 1.9000 1.1000 0.5400
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [10.4492]
_cell_length_b [10.4492]
_cell_length_c [13.2174]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [NaCr12Si8BrO28]
_chemical_formula_sum '[Na2 Cr24 Si16 Br2 O56]'
_cell_volume [1443.1568]
_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 0.0385 1
Cr Cr1 8 0.0000 0.2298 0.2851 1
Cr Cr2 8 0.0000 0.2304 0.7160 1
Cr Cr3 8 0.0000 0.3252 0.4998 1
Si Si4 8 0.2167 0.2167 0.8887 1
Si Si5 8 0.2178 0.2178 0.1114 1
Br Br6 2 0.0000 0.0000 0.4758 1
O O7 16 0.1281 0.6860 0.6173 1
O O8 16 0.1288 0.6854 0.3828 1
O O9 8 0.1418 0.1418 0.2020 1
O O10 8 0.1426 0.1426 0.7966 1
O O11 8 0.1631 0.1631 0.0003 1
] | 2.114 | 0.0 | 0.4675 | 0.0 |
MP | Ce2SiS5 | data_[Ce8Si4S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.5604]
_cell_length_b [7.6226]
_cell_length_c [11.2599]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8805]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ce2SiS5]
_chemical_formula_sum '[Ce8 Si4 S20]'
_cell_volume [734.3378]
_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
[
Ce Ce0 4 0.2498 0.5932 0.0026 1
Ce Ce1 4 0.4862 0.0474 0.1802 1
Si Si2 4 0.0996 0.0833 0.8375 1
S S3 4 0.0422 0.1544 0.4054 1
S S4 4 0.2632 0.5282 0.4821 1
S S5 4 0.2724 0.1450 0.6960 1
S S6 4 0.2863 0.6906 0.7690 1
S S7 4 0.4563 0.1721 0.4196 1
] | 0.275 | 0.188 | 0.1361 | 0.1491 |
MP | K2Cr2AsO10 | data_[K6Cr6As3O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cr 1.6600 1.4000 0.9400
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_1]
_cell_length_a [7.9302]
_cell_length_b [7.9302]
_cell_length_c [14.8971]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [144]
_chemical_formula_structural [K2Cr2AsO10]
_chemical_formula_sum '[K6 Cr6 As3 O30]'
_cell_volume [811.3298]
_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
[
K K0 3 0.0020 0.6107 0.3361 1
K K1 3 0.4555 0.4493 0.1624 1
Cr Cr2 3 0.0063 0.5827 0.0886 1
Cr Cr3 3 0.4185 0.4118 0.9138 1
As As4 3 0.0201 0.1261 0.3182 1
O O5 3 0.0664 0.0487 0.7158 1
O O6 3 0.0892 0.4981 0.6518 1
O O7 3 0.1069 0.0982 0.2184 1
O O8 3 0.1451 0.5273 0.1471 1
O O9 3 0.1619 0.7652 0.5260 1
O O10 3 0.1703 0.8158 0.0313 1
O O11 3 0.3410 0.1842 0.9785 1
O O12 3 0.3912 0.2506 0.4886 1
O O13 3 0.5349 0.1164 0.6794 1
O O14 3 0.5611 0.1469 0.1759 1
] | 0.019 | 0.068 | 0.0176 | 0.069 |
MP | CuSe3Br | data_[Cu4Se12Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pmna]
_cell_length_a [14.4783]
_cell_length_b [4.9880]
_cell_length_c [7.5866]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [53]
_chemical_formula_structural [CuSe3Br]
_chemical_formula_sum '[Cu4 Se12 Br4]'
_cell_volume [547.8886]
_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 0.2500 0.2083 0.2500 1
Se Se1 8 0.1264 0.0737 0.6550 1
Se Se2 4 0.0000 0.1827 0.2346 1
Br Br3 4 0.1915 0.5000 0.0000 1
] | 1.03 | 0.0 | 0.3203 | 0.0 |
MP | H9PbC3I | data_[H36Pb4C12I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pb 2.3300 1.8000 1.1225
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.7009]
_cell_length_b [10.5945]
_cell_length_c [11.5412]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H9PbC3I]
_chemical_formula_sum '[H36 Pb4 C12 I4]'
_cell_volume [819.3465]
_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
[
H H0 4 0.0569 0.0241 0.4451 1
H H1 4 0.0775 0.2194 0.0211 1
H H2 4 0.1217 0.3389 0.6799 1
H H3 4 0.1361 0.2300 0.8000 1
H H4 4 0.1898 0.1764 0.6545 1
H H5 4 0.1950 0.8382 0.5853 1
H H6 4 0.2144 0.8867 0.9329 1
H H7 4 0.2386 0.9841 0.3350 1
H H8 4 0.2422 0.3274 0.0956 1
Pb Pb9 4 0.0214 0.1933 0.2607 1
C C10 4 0.1714 0.0600 0.3859 1
C C11 4 0.1842 0.2311 0.0922 1
C C12 4 0.1968 0.2557 0.7151 1
I I13 4 0.1789 0.4361 0.3793 1
] | 3.262 | 0.207 | 0.5682 | 0.16 |
MP | Lu2(CN2)3 | data_[Lu12C18N36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [6.2847]
_cell_length_b [6.2847]
_cell_length_c [29.5904]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Lu2(CN2)3]
_chemical_formula_sum '[Lu12 C18 N36]'
_cell_volume [1012.1535]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 12 0.0000 0.0000 0.1642 1
C C1 18 0.0000 0.2957 0.2500 1
N N2 36 0.0039 0.4085 0.9562 1
] | 4.183 | 0.0 | 0.6288 | 0.0 |
MP | V2Cu3O8 | data_[V2Cu3O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1380]
_cell_length_b [5.7818]
_cell_length_c [6.5829]
_cell_angle_alpha [70.0294]
_cell_angle_beta [87.3680]
_cell_angle_gamma [67.5870]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [V2Cu3O8]
_chemical_formula_sum '[V2 Cu3 O8]'
_cell_volume [169.1150]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.3600 0.3283 0.7895 1
Cu Cu1 2 0.2609 0.1743 0.3351 1
Cu Cu2 1 0.0000 0.0000 0.0000 1
O O3 2 0.1346 0.6480 0.6520 1
O O4 2 0.2162 0.1941 0.0372 1
O O5 2 0.3155 0.6682 0.1551 1
O O6 2 0.3783 0.1287 0.6273 1
] | 0.116 | 0.021 | 0.0721 | 0.0275 |
MP | IrN7ClO6 | data_[Ir2N14Cl2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ir 2.2000 1.3500 0.7650
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 [I4]
_cell_length_a [7.4927]
_cell_length_b [7.4927]
_cell_length_c [10.6666]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [79]
_chemical_formula_structural [IrN7ClO6]
_chemical_formula_sum '[Ir2 N14 Cl2 O12]'
_cell_volume [598.8363]
_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
[
Ir Ir0 2 0.0000 0.0000 0.8306 1
N N1 8 0.1735 0.1841 0.8761 1
N N2 4 0.0000 0.5000 0.1157 1
N N3 2 0.0000 0.0000 0.6690 1
Cl Cl4 2 0.0000 0.0000 0.0770 1
O O5 8 0.0755 0.3760 0.5579 1
O O6 4 0.0000 0.5000 0.2336 1
] | 0.199 | 1.441 | 0.1078 | 0.5559 |
MP | Ca3CoO6 | data_[Ca24Co8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [15.2380]
_cell_length_b [8.8548]
_cell_length_c [9.2346]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.7209]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Ca3CoO6]
_chemical_formula_sum '[Ca24 Co8 O48]'
_cell_volume [1036.3763]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0748 0.6985 0.2484 1
Ca Ca1 4 0.0753 0.2011 0.7499 1
Ca Ca2 4 0.1729 0.0524 0.4988 1
Ca Ca3 4 0.1780 0.5534 0.0010 1
Ca Ca4 4 0.2483 0.7262 0.7489 1
Ca Ca5 2 0.0000 0.0258 0.0000 1
Ca Ca6 2 0.0000 0.5139 0.5000 1
Co Co7 4 0.1259 0.8731 0.8829 1
Co Co8 4 0.1314 0.3753 0.3827 1
O O9 4 0.0076 0.9461 0.2638 1
O O10 4 0.0150 0.4507 0.7734 1
O O11 4 0.0837 0.6924 0.7317 1
O O12 4 0.0863 0.2127 0.2349 1
O O13 4 0.0891 0.7745 0.0159 1
O O14 4 0.0902 0.2720 0.5131 1
O O15 4 0.1585 0.9746 0.7279 1
O O16 4 0.1602 0.0525 0.0134 1
O O17 4 0.1606 0.5419 0.5091 1
O O18 4 0.1663 0.4770 0.2333 1
O O19 4 0.2334 0.8022 0.4863 1
O O20 4 0.2411 0.3079 0.9919 1
] | 0.207 | 0.046 | 0.1109 | 0.0509 |
MP | BaU2P2O19 | data_[Ba2U4P4O38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
U 1.3800 1.7500 0.9913
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.0463]
_cell_length_b [16.0039]
_cell_length_c [7.0533]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8832]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [BaU2P2O19]
_chemical_formula_sum '[Ba2 U4 P4 O38]'
_cell_volume [795.3014]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.2060 0.8165 0.4443 1
U U1 2 0.0379 0.6738 0.0241 1
U U2 2 0.4709 0.0677 0.4617 1
P P3 2 0.0450 0.6175 0.5402 1
P P4 2 0.4593 0.1223 0.9585 1
O O5 2 0.0245 0.5622 0.9897 1
O O6 2 0.0402 0.4179 0.2607 1
O O7 2 0.0567 0.7873 0.0757 1
O O8 2 0.0629 0.6880 0.6940 1
O O9 2 0.0666 0.6643 0.3476 1
O O10 2 0.1491 0.0743 0.4522 1
O O11 2 0.1841 0.3951 0.7742 1
O O12 2 0.1999 0.4176 0.1925 1
O O13 2 0.2071 0.5524 0.5609 1
O O14 2 0.2164 0.3101 0.5319 1
O O15 2 0.2815 0.1803 0.9493 1
O O16 2 0.2922 0.3473 0.6792 1
O O17 2 0.3593 0.6776 0.0426 1
O O18 2 0.3782 0.8988 0.9688 1
O O19 2 0.3869 0.8513 0.8320 1
O O20 2 0.4366 0.9522 0.4556 1
O O21 2 0.4550 0.0700 0.1434 1
O O22 2 0.4596 0.0637 0.7827 1
O O23 2 0.4843 0.6812 0.5242 1
] | 0.675 | 0.386 | 0.2486 | 0.2486 |
MP | Li2Fe(BO3)2 | data_[Li4Fe2B4O12]
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
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 [5.3918]
_cell_length_b [7.6674]
_cell_length_c [5.8741]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.9276]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2Fe(BO3)2]
_chemical_formula_sum '[Li4 Fe2 B4 O12]'
_cell_volume [214.5588]
_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 0.3943 0.0652 0.7000 1
Fe Fe1 2 0.0000 0.0000 0.0000 1
B B2 4 0.1222 0.7386 0.8699 1
O O3 4 0.1142 0.2395 0.0973 1
O O4 4 0.2234 0.5781 0.8424 1
O O5 4 0.2743 0.6082 0.4142 1
] | 0.126 | 0.147 | 0.0767 | 0.1243 |
MP | LiMn2F5 | data_[Li4Mn8F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [7.4936]
_cell_length_b [5.2238]
_cell_length_c [9.9314]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [LiMn2F5]
_chemical_formula_sum '[Li4 Mn8 F20]'
_cell_volume [388.7669]
_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 0.1201 0.7544 0.4981 1
Mn Mn1 4 0.0234 0.7390 0.1372 1
Mn Mn2 4 0.2183 0.7341 0.8566 1
F F3 4 0.0364 0.4201 0.4306 1
F F4 4 0.0659 0.6414 0.6835 1
F F5 4 0.1247 0.0258 0.9903 1
F F6 4 0.1526 0.8857 0.3082 1
F F7 4 0.2214 0.0740 0.5841 1
] | 3.374 | 0.09 | 0.5763 | 0.0857 |
MP | Y2Bi2O7 | data_[Y4Bi4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.2775]
_cell_length_b [9.6797]
_cell_length_c [5.8812]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.6578]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Y2Bi2O7]
_chemical_formula_sum '[Y4 Bi4 O14]'
_cell_volume [408.4201]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.0000 0.3075 0.0000 1
Bi Bi1 4 0.2411 0.5000 0.6064 1
O O2 8 0.2341 0.1796 0.1824 1
O O3 4 0.0426 0.5000 0.2551 1
O O4 2 0.0000 0.0000 0.5000 1
] | 0.124 | 0.079 | 0.0758 | 0.0775 |
MP | Li2FeCO4 | data_[Li8Fe4C4O16]
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
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0120]
_cell_length_b [5.0225]
_cell_length_c [11.0029]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.5076]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2FeCO4]
_chemical_formula_sum '[Li8 Fe4 C4 O16]'
_cell_volume [383.2350]
_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 0.1150 0.1558 0.2884 1
Li Li1 4 0.2143 0.1770 0.5693 1
Fe Fe2 4 0.4865 0.6415 0.6657 1
C C3 4 0.1907 0.6774 0.4370 1
O O4 4 0.0577 0.7008 0.8626 1
O O5 4 0.2225 0.0772 0.9250 1
O O6 4 0.2919 0.6877 0.0248 1
O O7 4 0.3452 0.1587 0.2141 1
] | 2.688 | 0.083 | 0.5224 | 0.0805 |
MP | Ca2Pr4(Mo2O7)3 | data_[Ca16Pr32Mo48O168]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Pr 1.1300 1.8500 1.0600
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [10.6078]
_cell_length_b [31.8587]
_cell_length_c [10.5848]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Ca2Pr4(Mo2O7)3]
_chemical_formula_sum '[Ca16 Pr32 Mo48 O168]'
_cell_volume [3577.1198]
_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 16 0.1226 0.0404 0.6641 1
Pr Pr1 16 0.1212 0.1255 0.4213 1
Pr Pr2 16 0.1231 0.2090 0.1630 1
Mo Mo3 16 0.1237 0.4585 0.9176 1
Mo Mo4 16 0.1240 0.2911 0.4162 1
Mo Mo5 16 0.1245 0.3747 0.1668 1
O O6 16 0.0005 0.3997 0.2926 1
O O7 16 0.0015 0.1664 0.5896 1
O O8 16 0.0030 0.3323 0.7942 1
O O9 16 0.0031 0.1665 0.9959 1
O O10 16 0.0044 0.0694 0.2892 1
O O11 16 0.0067 0.2653 0.2911 1
O O12 16 0.0466 0.0828 0.0396 1
O O13 16 0.0477 0.4155 0.0404 1
O O14 16 0.0488 0.2519 0.5458 1
O O15 8 0.0000 0.0000 0.0901 1
O O16 8 0.0000 0.0000 0.4923 1
O O17 8 0.0000 0.0000 0.7877 1
] | 0.193 | 0.0 | 0.1054 | 0.0 |
MP | Mg2CrSbO6 | data_[Mg4Cr2Sb2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cr 1.6600 1.4000 0.9400
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.1778]
_cell_length_b [7.6403]
_cell_length_c [5.3681]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4898]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Mg2CrSbO6]
_chemical_formula_sum '[Mg4 Cr2 Sb2 O12]'
_cell_volume [212.3546]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0048 0.2500 0.0377 1
Mg Mg1 2 0.4812 0.7500 0.4286 1
Cr Cr2 2 0.5000 0.0000 0.0000 1
Sb Sb3 2 0.0000 0.0000 0.5000 1
O O4 4 0.1760 0.5699 0.1886 1
O O5 4 0.3180 0.5700 0.6797 1
O O6 2 0.1378 0.2500 0.4281 1
O O7 2 0.3756 0.2500 0.9290 1
] | 2.485 | 0.086 | 0.5042 | 0.0827 |
MP | Cs3SnTe3 | data_[Cs24Sn8Te24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sn 1.9600 1.4500 0.8300
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.9259]
_cell_length_b [14.7907]
_cell_length_c [10.5519]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.2373]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cs3SnTe3]
_chemical_formula_sum '[Cs24 Sn8 Te24]'
_cell_volume [2781.1445]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.0947 0.3085 0.6362 1
Cs Cs1 8 0.2187 0.0264 0.6856 1
Cs Cs2 4 0.0000 0.0858 0.2500 1
Cs Cs3 4 0.0000 0.3961 0.2500 1
Sn Sn4 8 0.1758 0.2586 0.0452 1
Te Te5 8 0.0803 0.1305 0.9232 1
Te Te6 8 0.1185 0.4306 0.9772 1
Te Te7 8 0.1858 0.2331 0.3091 1
] | 1.093 | 0.0 | 0.3313 | 0.0 |
MP | Ac2S3 | data_[Ac32S48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [9.0767]
_cell_length_b [9.0767]
_cell_length_c [27.0726]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Ac2S3]
_chemical_formula_sum '[Ac32 S48]'
_cell_volume [2230.4389]
_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
[
Ac Ac0 16 0.1431 0.7405 0.9617 1
Ac Ac1 8 0.0000 0.0000 0.1644 1
Ac Ac2 8 0.1207 0.7500 0.6250 1
S S3 16 0.0707 0.6765 0.1830 1
S S4 16 0.0732 0.6827 0.8557 1
S S5 16 0.0818 0.6644 0.5168 1
] | 2.296 | 0.0 | 0.4861 | 0.0 |
MP | Sr(MgBi)2 | data_[Sr1Mg2Bi2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mg 1.3100 1.5000 0.8600
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.8673]
_cell_length_b [4.8673]
_cell_length_c [8.0338]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Sr(MgBi)2]
_chemical_formula_sum '[Sr1 Mg2 Bi2]'
_cell_volume [164.8297]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.0000 0.0000 0.0000 1
Mg Mg1 2 0.3333 0.6667 0.6248 1
Bi Bi2 2 0.3333 0.6667 0.2529 1
] | 0.382 | 0.0 | 0.1712 | 0.0 |
MP | Al6CuP4(H4O7)4 | data_[Al6Cu1P4H16O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.4717]
_cell_length_b [7.7125]
_cell_length_c [10.0658]
_cell_angle_alpha [68.6219]
_cell_angle_beta [69.2804]
_cell_angle_gamma [65.0906]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Al6CuP4(H4O7)4]
_chemical_formula_sum '[Al6 Cu1 P4 H16 O28]'
_cell_volume [475.9218]
_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 2 0.2454 0.5022 0.2451 1
Al Al1 2 0.2466 0.8153 0.7272 1
Al Al2 2 0.2857 0.1786 0.7518 1
Cu Cu3 1 0.0000 0.0000 0.0000 1
P P4 2 0.1592 0.6120 0.5442 1
P P5 2 0.3483 0.3891 0.9423 1
H H6 2 0.0198 0.6528 0.0863 1
H H7 2 0.1402 0.1649 0.1629 1
H H8 2 0.1414 0.9449 0.2522 1
H H9 2 0.1453 0.1649 0.5652 1
H H10 2 0.3476 0.8784 0.4094 1
H H11 2 0.3510 0.8204 0.9483 1
H H12 2 0.3876 0.0832 0.3156 1
H H13 2 0.4184 0.2788 0.4308 1
O O14 2 0.0152 0.7181 0.1556 1
O O15 2 0.0624 0.0733 0.1965 1
O O16 2 0.0662 0.3637 0.3814 1
O O17 2 0.1931 0.6544 0.3762 1
O O18 2 0.2139 0.5951 0.8697 1
O O19 2 0.2152 0.7706 0.5675 1
O O20 2 0.2352 0.0746 0.6312 1
O O21 2 0.2678 0.9175 0.8770 1
O O22 2 0.2741 0.3571 0.1116 1
O O23 2 0.2988 0.4031 0.6060 1
O O24 2 0.3185 0.2289 0.9048 1
O O25 2 0.4223 0.9454 0.3133 1
O O26 2 0.4239 0.6334 0.1035 1
O O27 2 0.4631 0.2891 0.3250 1
] | 1.147 | 0.029 | 0.3404 | 0.0354 |
MP | Li4V7O9F7 | data_[Li8V14O18F14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.4386]
_cell_length_b [6.0211]
_cell_length_c [10.6289]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4972]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4V7O9F7]
_chemical_formula_sum '[Li8 V14 O18 F14]'
_cell_volume [629.7372]
_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 0.3769 0.5000 0.6218 1
Li Li1 2 0.3845 0.0000 0.1183 1
Li Li2 2 0.4904 0.0000 0.5086 1
Li Li3 2 0.4941 0.5000 0.0096 1
V V4 4 0.1780 0.2372 0.3077 1
V V5 4 0.1916 0.2483 0.8069 1
V V6 2 0.1867 0.0000 0.5641 1
V V7 2 0.2040 0.5000 0.0729 1
V V8 2 0.4286 0.0000 0.8011 1
O O9 4 0.3072 0.2265 0.6889 1
O O10 2 0.0716 0.5000 0.7149 1
O O11 2 0.0811 0.0000 0.6924 1
O O12 2 0.0834 0.0000 0.1977 1
O O13 2 0.0897 0.5000 0.1885 1
O O14 2 0.2860 0.0000 0.4318 1
O O15 2 0.2895 0.5000 0.9355 1
O O16 2 0.3102 0.0000 0.9165 1
F F17 4 0.0691 0.2679 0.9395 1
F F18 4 0.0716 0.2487 0.4409 1
F F19 4 0.3057 0.2523 0.1869 1
F F20 2 0.2893 0.5000 0.4224 1
] | 0.858 | 0.096 | 0.2878 | 0.09 |
MP | Al2Ga2Bi2O9 | data_[Al4Ga4Bi4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Ga 1.8100 1.3000 0.7600
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [7.9043]
_cell_length_b [8.3621]
_cell_length_c [5.9232]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Al2Ga2Bi2O9]
_chemical_formula_sum '[Al4 Ga4 Bi4 O18]'
_cell_volume [391.5062]
_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 0.1451 0.8410 0.5000 1
Ga Ga1 4 0.0000 0.5000 0.2616 1
Bi Bi2 4 0.1761 0.1724 0.0000 1
O O3 8 0.1263 0.7147 0.2517 1
O O4 4 0.1425 0.4117 0.5000 1
O O5 4 0.1511 0.4370 0.0000 1
O O6 2 0.0000 0.0000 0.5000 1
] | 2.975 | 0.013 | 0.5462 | 0.0188 |
MP | Li6Ni2C4SO16 | data_[Li48Ni16C32S8O128]
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
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3]
_cell_length_a [13.1754]
_cell_length_b [13.1754]
_cell_length_c [13.1754]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [203]
_chemical_formula_structural [Li6Ni2C4SO16]
_chemical_formula_sum '[Li48 Ni16 C32 S8 O128]'
_cell_volume [2287.1299]
_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 48 0.0000 0.0000 0.2192 1
Ni Ni1 16 0.1250 0.1250 0.6250 1
C C2 32 0.0982 0.0982 0.4018 1
S S3 8 0.0000 0.0000 0.0000 1
O O4 96 0.0264 0.1654 0.3960 1
O O5 32 0.0656 0.0656 0.0656 1
] | 3.682 | 0.042 | 0.5975 | 0.0474 |
MP | VP2O7 | data_[V2P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.2730]
_cell_length_b [6.3931]
_cell_length_c [6.8870]
_cell_angle_alpha [88.7727]
_cell_angle_beta [66.2700]
_cell_angle_gamma [85.0264]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [VP2O7]
_chemical_formula_sum '[V2 P4 O14]'
_cell_volume [251.8649]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.0929 0.6472 0.7962 1
P P1 2 0.2375 0.1336 0.7543 1
P P2 2 0.3366 0.3864 0.3534 1
O O3 2 0.0595 0.3305 0.8797 1
O O4 2 0.0938 0.9437 0.7759 1
O O5 2 0.2034 0.3534 0.2134 1
O O6 2 0.2378 0.5871 0.4883 1
O O7 2 0.3007 0.1933 0.5076 1
O O8 2 0.4023 0.6144 0.7918 1
O O9 2 0.4397 0.1019 0.8108 1
] | 1.2 | 0.096 | 0.3491 | 0.09 |
MP | LiV(PO3)5 | data_[Li4V4P20O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.8666]
_cell_length_b [13.6682]
_cell_length_c [10.4042]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.6227]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiV(PO3)5]
_chemical_formula_sum '[Li4 V4 P20 O60]'
_cell_volume [1239.2792]
_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 0.0749 0.6253 0.7681 1
V V1 2 0.5000 0.0000 0.0000 1
V V2 2 0.5000 0.0000 0.5000 1
P P3 4 0.0148 0.7492 0.5214 1
P P4 4 0.1810 0.0865 0.5710 1
P P5 4 0.1857 0.0741 0.0877 1
P P6 4 0.4762 0.1426 0.7446 1
P P7 4 0.4794 0.1400 0.2490 1
O O8 4 0.0669 0.7305 0.8970 1
O O9 4 0.0677 0.0376 0.6356 1
O O10 4 0.0928 0.0089 0.1535 1
O O11 4 0.1046 0.1538 0.9920 1
O O12 4 0.1164 0.7329 0.6490 1
O O13 4 0.1191 0.1661 0.4632 1
O O14 4 0.2924 0.0225 0.5071 1
O O15 4 0.2958 0.0237 0.0068 1
O O16 4 0.2995 0.1484 0.6833 1
O O17 4 0.3008 0.1408 0.1945 1
O O18 4 0.4396 0.5740 0.3331 1
O O19 4 0.4403 0.5768 0.8368 1
O O20 4 0.4666 0.7486 0.2737 1
O O21 4 0.4935 0.6215 0.1051 1
O O22 4 0.4974 0.6209 0.6108 1
] | 0.912 | 0.021 | 0.2984 | 0.0275 |
MP | Ca2Sb2O7 | data_[Ca16Sb16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.3887]
_cell_length_b [10.3887]
_cell_length_c [10.3887]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Ca2Sb2O7]
_chemical_formula_sum '[Ca16 Sb16 O56]'
_cell_volume [1121.1865]
_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 16 0.1250 0.1250 0.6250 1
Sb Sb1 16 0.1250 0.1250 0.1250 1
O O2 48 0.0000 0.0000 0.2349 1
O O3 8 0.0000 0.0000 0.0000 1
] | 0.192 | 0.443 | 0.105 | 0.2729 |
MP | Li9Mn10O20 | data_[Li9Mn10O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1308]
_cell_length_b [7.9572]
_cell_length_c [10.5846]
_cell_angle_alpha [105.6365]
_cell_angle_beta [101.2151]
_cell_angle_gamma [105.7832]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li9Mn10O20]
_chemical_formula_sum '[Li9 Mn10 O20]'
_cell_volume [383.3652]
_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 0.2133 0.4206 0.2498 1
Li Li1 1 0.2166 0.3972 0.7465 1
Li Li2 1 0.3721 0.7679 0.7405 1
Li Li3 1 0.3918 0.7765 0.2442 1
Li Li4 1 0.6234 0.2318 0.2601 1
Li Li5 1 0.7814 0.5595 0.7511 1
Li Li6 1 0.7873 0.5827 0.2575 1
Li Li7 1 0.9947 0.4972 0.5043 1
Li Li8 1 0.9994 0.4922 0.9887 1
Mn Mn9 1 0.0061 0.0069 0.2500 1
Mn Mn10 1 0.1976 0.8930 0.5008 1
Mn Mn11 1 0.2043 0.8988 0.0030 1
Mn Mn12 1 0.4133 0.3107 0.4997 1
Mn Mn13 1 0.4203 0.3128 0.9991 1
Mn Mn14 1 0.5829 0.6855 0.5018 1
Mn Mn15 1 0.5869 0.6914 0.0026 1
Mn Mn16 1 0.7935 0.1059 0.4992 1
Mn Mn17 1 0.8061 0.1126 0.9978 1
Mn Mn18 1 0.9910 0.0019 0.7484 1
O O19 1 0.0025 0.7787 0.1141 1
O O20 1 0.0234 0.2403 0.3725 1
O O21 1 0.0402 0.2434 0.8805 1
O O22 1 0.1468 0.1195 0.6223 1
O O23 1 0.1725 0.1282 0.1252 1
O O24 1 0.2171 0.6749 0.8876 1
O O25 1 0.2225 0.6708 0.3808 1
O O26 1 0.3936 0.5300 0.6188 1
O O27 1 0.3987 0.0475 0.9039 1
O O28 1 0.4059 0.5386 0.1185 1
O O29 1 0.4206 0.0695 0.3836 1
O O30 1 0.5676 0.9212 0.6125 1
O O31 1 0.5768 0.9323 0.1181 1
O O32 1 0.6050 0.4757 0.8887 1
O O33 1 0.6055 0.4686 0.3811 1
O O34 1 0.7846 0.3346 0.1148 1
O O35 1 0.7854 0.3376 0.6066 1
O O36 1 0.8370 0.8841 0.8800 1
O O37 1 0.8388 0.8784 0.3715 1
O O38 1 0.9742 0.7633 0.6260 1
] | 0.403 | 0.045 | 0.1775 | 0.0501 |
MP | TiTlPS5 | data_[Ti4Tl4P4S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Tl 1.6200 1.9000 1.3325
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.3298]
_cell_length_b [7.1251]
_cell_length_c [6.7673]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.3819]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TiTlPS5]
_chemical_formula_sum '[Ti4 Tl4 P4 S20]'
_cell_volume [866.4305]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.0000 0.2763 0.5000 1
Tl Tl1 4 0.2139 0.5000 0.7221 1
P P2 4 0.1318 0.0000 0.7195 1
S S3 8 0.0845 0.2335 0.8259 1
S S4 4 0.0615 0.5000 0.3473 1
S S5 4 0.0834 0.0000 0.4132 1
S S6 4 0.2425 0.0000 0.7771 1
] | 1.181 | 0.0 | 0.346 | 0.0 |
MP | KNa7V8O24 | data_[K1Na7V8O24]
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
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2]
_cell_length_a [5.9552]
_cell_length_b [9.8324]
_cell_length_c [10.6925]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5395]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [KNa7V8O24]
_chemical_formula_sum '[K1 Na7 V8 O24]'
_cell_volume [606.0361]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.5000 0.8005 0.5000 1
Na Na1 1 0.0000 0.2085 0.5000 1
Na Na2 1 0.0000 0.2916 0.0000 1
Na Na3 1 0.0000 0.5893 0.5000 1
Na Na4 1 0.0000 0.9096 0.0000 1
Na Na5 1 0.5000 0.0903 0.0000 1
Na Na6 1 0.5000 0.4090 0.5000 1
Na Na7 1 0.5000 0.7084 0.0000 1
V V8 2 0.2110 0.9124 0.7117 1
V V9 2 0.2117 0.5872 0.2077 1
V V10 2 0.2867 0.4111 0.7904 1
V V11 2 0.2873 0.0895 0.2897 1
O O12 2 0.0744 0.5090 0.8507 1
O O13 2 0.0746 0.9912 0.3492 1
O O14 2 0.2062 0.7577 0.6474 1
O O15 2 0.2123 0.0997 0.1269 1
O O16 2 0.2132 0.4008 0.6275 1
O O17 2 0.2141 0.7429 0.1447 1
O O18 2 0.2808 0.5920 0.3701 1
O O19 2 0.2865 0.2572 0.8563 1
O O20 2 0.2866 0.2428 0.3562 1
O O21 2 0.2871 0.9013 0.8743 1
O O22 2 0.4250 0.0116 0.6534 1
O O23 2 0.4277 0.4902 0.1500 1
] | 3.24 | 0.007 | 0.5666 | 0.0115 |
MP | Cu4Se3O10 | data_[Cu64Se48O160]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [18.0187]
_cell_length_b [13.6828]
_cell_length_c [16.2150]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8796]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cu4Se3O10]
_chemical_formula_sum '[Cu64 Se48 O160]'
_cell_volume [3997.2852]
_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
[
Cu Cu0 4 0.0226 0.7123 0.8339 1
Cu Cu1 4 0.1132 0.1787 0.5663 1
Cu Cu2 4 0.1145 0.6421 0.2464 1
Cu Cu3 4 0.1249 0.2062 0.2463 1
Cu Cu4 4 0.1287 0.0843 0.7434 1
Cu Cu5 4 0.1344 0.5203 0.7408 1
Cu Cu6 4 0.1450 0.1712 0.9249 1
Cu Cu7 4 0.2281 0.6582 0.6541 1
Cu Cu8 4 0.2771 0.2004 0.8225 1
Cu Cu9 4 0.3620 0.6706 0.9269 1
Cu Cu10 4 0.3715 0.7305 0.2484 1
Cu Cu11 4 0.3751 0.1604 0.2402 1
Cu Cu12 4 0.3783 0.5626 0.7447 1
Cu Cu13 4 0.3838 0.6703 0.5700 1
Cu Cu14 4 0.3877 0.5004 0.2377 1
Cu Cu15 4 0.4850 0.1448 0.6519 1
Se Se16 4 0.0095 0.5127 0.1122 1
Se Se17 4 0.0466 0.7029 0.6186 1
Se Se18 4 0.0573 0.0945 0.0814 1
Se Se19 4 0.1983 0.6801 0.8704 1
Se Se20 4 0.2029 0.1012 0.4078 1
Se Se21 4 0.2429 0.5249 0.3728 1
Se Se22 4 0.2713 0.6207 0.1023 1
Se Se23 4 0.3008 0.0407 0.0808 1
Se Se24 4 0.3065 0.1829 0.6112 1
Se Se25 4 0.4274 0.0460 0.4176 1
Se Se26 4 0.4509 0.1572 0.8670 1
Se Se27 4 0.4759 0.6299 0.3930 1
O O28 4 0.0163 0.6705 0.4136 1
O O29 4 0.0282 0.1291 0.8826 1
O O30 4 0.0300 0.7220 0.2053 1
O O31 4 0.0503 0.5707 0.8427 1
O O32 4 0.0580 0.0562 0.5434 1
O O33 4 0.0790 0.5233 0.1906 1
O O34 4 0.0829 0.0903 0.1874 1
O O35 4 0.0832 0.1924 0.6791 1
O O36 4 0.1179 0.6259 0.6575 1
O O37 4 0.1277 0.7450 0.3285 1
O O38 4 0.1277 0.1742 0.0470 1
O O39 4 0.1361 0.1817 0.4475 1
O O40 4 0.1652 0.0970 0.3065 1
O O41 4 0.1711 0.1883 0.8101 1
O O42 4 0.1747 0.5329 0.2928 1
O O43 4 0.1978 0.0466 0.9424 1
O O44 4 0.2075 0.6997 0.1460 1
O O45 4 0.2139 0.5978 0.7905 1
O O46 4 0.2281 0.1155 0.6112 1
O O47 4 0.2282 0.5188 0.6241 1
O O48 4 0.2742 0.7479 0.3623 1
O O49 4 0.2760 0.1763 0.3950 1
O O50 4 0.2909 0.2359 0.1932 1
O O51 4 0.3024 0.0585 0.8261 1
O O52 4 0.3148 0.7000 0.0350 1
O O53 4 0.3349 0.6657 0.6764 1
O O54 4 0.3371 0.6143 0.1842 1
O O55 4 0.3451 0.5461 0.5229 1
O O56 4 0.3563 0.5297 0.9471 1
O O57 4 0.3642 0.0446 0.1672 1
O O58 4 0.3761 0.1040 0.6529 1
O O59 4 0.3843 0.2350 0.8222 1
O O60 4 0.4102 0.6642 0.8204 1
O O61 4 0.4113 0.0512 0.3085 1
O O62 4 0.4121 0.6189 0.3101 1
O O63 4 0.4280 0.7047 0.4607 1
O O64 4 0.4617 0.2130 0.1469 1
O O65 4 0.4705 0.0770 0.7865 1
O O66 4 0.4728 0.7309 0.6331 1
O O67 4 0.4957 0.0272 0.5856 1
] | 0.167 | 0.006 | 0.0947 | 0.0101 |
MP | KBi6BrO9 | data_[K16Bi96Br16O144]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Bi 2.0200 1.6000 1.0350
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [17.5069]
_cell_length_b [17.5069]
_cell_length_c [17.5069]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [KBi6BrO9]
_chemical_formula_sum '[K16 Bi96 Br16 O144]'
_cell_volume [5365.7114]
_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 16 0.0000 0.0000 0.0000 1
Bi Bi1 48 0.0000 0.2500 0.0128 1
Bi Bi2 48 0.1056 0.1250 0.8556 1
Br Br3 16 0.1250 0.1250 0.1250 1
O O4 96 0.0009 0.1515 0.9379 1
O O5 48 0.0190 0.3750 0.2690 1
] | 2.333 | 0.0 | 0.4897 | 0.0 |
MP | Sr(BiO2)2 | data_[Sr4Bi8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [20.2690]
_cell_length_b [4.3857]
_cell_length_c [6.4395]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.9683]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sr(BiO2)2]
_chemical_formula_sum '[Sr4 Bi8 O16]'
_cell_volume [568.2035]
_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 0.2410 0.0000 0.2541 1
Bi Bi1 4 0.0861 0.5000 0.2766 1
Bi Bi2 4 0.0992 0.0000 0.8405 1
O O3 4 0.0912 0.5000 0.9406 1
O O4 4 0.0983 0.0000 0.1800 1
O O5 4 0.1847 0.5000 0.4033 1
O O6 4 0.2010 0.0000 0.8643 1
] | 2.567 | 0.0 | 0.5117 | 0.0 |
MP | KZnP | data_[K2Zn2P2]
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
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.1061]
_cell_length_b [4.1061]
_cell_length_c [10.2926]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [KZnP]
_chemical_formula_sum '[K2 Zn2 P2]'
_cell_volume [150.2888]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.0000 0.0000 1
Zn Zn1 2 0.3333 0.6667 0.7500 1
P P2 2 0.3333 0.6667 0.2500 1
] | 0.84 | 0.0 | 0.2842 | 0.0 |
MP | Pr2W2O9 | data_[Pr8W8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.8191]
_cell_length_b [10.0651]
_cell_length_c [9.4006]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6122]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Pr2W2O9]
_chemical_formula_sum '[Pr8 W8 O36]'
_cell_volume [705.1484]
_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 0.2269 0.0539 0.6513 1
Pr Pr1 4 0.2859 0.0510 0.0756 1
W W2 4 0.0723 0.7485 0.7390 1
W W3 4 0.4206 0.7315 0.0333 1
O O4 4 0.0060 0.1196 0.4024 1
O O5 4 0.0547 0.0926 0.8455 1
O O6 4 0.1003 0.2183 0.1624 1
O O7 4 0.2254 0.6232 0.9178 1
O O8 4 0.2560 0.6861 0.6396 1
O O9 4 0.2645 0.6348 0.3624 1
O O10 4 0.4115 0.2090 0.5702 1
O O11 4 0.4467 0.1044 0.8912 1
O O12 4 0.4985 0.5992 0.1743 1
] | 3.51 | 0.0 | 0.5859 | 0.0 |
MP | Gd3FeO6 | data_[Gd12Fe4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [9.0512]
_cell_length_b [11.3654]
_cell_length_c [5.5528]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Gd3FeO6]
_chemical_formula_sum '[Gd12 Fe4 O24]'
_cell_volume [571.2211]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 8 0.1936 0.3943 0.9587 1
Gd Gd1 4 0.0000 0.1026 0.0026 1
Fe Fe2 4 0.0000 0.3075 0.4283 1
O O3 8 0.1571 0.2366 0.2498 1
O O4 8 0.1601 0.0149 0.7294 1
O O5 4 0.0000 0.2847 0.7680 1
O O6 4 0.0000 0.4601 0.2812 1
] | 2.552 | 0.006 | 0.5103 | 0.0101 |
MP | RbAlAs2O7 | data_[Rb2Al2As4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Al 1.6100 1.2500 0.6750
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.3550]
_cell_length_b [6.4370]
_cell_length_c [8.4143]
_cell_angle_alpha [96.8418]
_cell_angle_beta [103.9964]
_cell_angle_gamma [102.5794]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [RbAlAs2O7]
_chemical_formula_sum '[Rb2 Al2 As4 O14]'
_cell_volume [320.5619]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 1 0.0000 0.0000 0.0000 1
Rb Rb1 1 0.0000 0.0000 0.5000 1
Al Al2 2 0.3759 0.6847 0.2295 1
As As3 2 0.1778 0.4728 0.8145 1
As As4 2 0.4919 0.2428 0.3369 1
O O5 2 0.0912 0.6778 0.2714 1
O O6 2 0.2219 0.6397 0.6599 1
O O7 2 0.2260 0.6467 0.9940 1
O O8 2 0.3264 0.3790 0.2224 1
O O9 2 0.3365 0.2909 0.8128 1
O O10 2 0.4192 0.9877 0.2280 1
O O11 2 0.4687 0.2543 0.5340 1
] | 3.028 | 0.0 | 0.5504 | 0.0 |
MP | LiMn4(PO4)3 | data_[Li2Mn8P6O24]
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 [P6_3]
_cell_length_a [9.6584]
_cell_length_b [9.6584]
_cell_length_c [6.2094]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [LiMn4(PO4)3]
_chemical_formula_sum '[Li2 Mn8 P6 O24]'
_cell_volume [501.6353]
_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 0.3333 0.6667 0.0280 1
Mn Mn1 6 0.0361 0.3035 0.7492 1
Mn Mn2 2 0.3333 0.6667 0.4925 1
P P3 6 0.0190 0.6304 0.7499 1
O O4 6 0.0667 0.7488 0.5549 1
O O5 6 0.0709 0.7474 0.9457 1
O O6 6 0.1311 0.5556 0.7404 1
O O7 6 0.1570 0.5008 0.2530 1
] | 2.747 | 0.065 | 0.5275 | 0.0667 |
MP | LiYS2 | data_[Li3Y3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Y 1.2200 1.8000 1.0400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.9154]
_cell_length_b [3.9154]
_cell_length_c [18.5545]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [LiYS2]
_chemical_formula_sum '[Li3 Y3 S6]'
_cell_volume [246.3407]
_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
Y Y1 3 0.0000 0.0000 0.0000 1
S S2 6 0.0000 0.0000 0.2497 1
] | 1.92 | 0.0 | 0.4462 | 0.0 |
MP | CsAg(NO3)2 | data_[Cs4Ag4N8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ag 1.9300 1.6000 1.0867
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [20.8480]
_cell_length_b [5.7619]
_cell_length_c [5.5917]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.2934]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CsAg(NO3)2]
_chemical_formula_sum '[Cs4 Ag4 N8 O24]'
_cell_volume [670.5867]
_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 0.0903 0.5000 0.2697 1
Ag Ag1 4 0.1797 0.0000 0.8118 1
N N2 4 0.0399 0.0000 0.7601 1
N N3 4 0.2403 0.0000 0.3192 1
O O4 8 0.0713 0.1909 0.7686 1
O O5 4 0.0201 0.0000 0.2559 1
O O6 4 0.1801 0.0000 0.2725 1
O O7 4 0.2214 0.5000 0.8490 1
O O8 4 0.2374 0.5000 0.4635 1
] | 2.646 | 0.0 | 0.5187 | 0.0 |
MP | CaVCuHO5 | data_[Ca4V4Cu4H4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
V 1.6300 1.3500 0.7775
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.8580]
_cell_length_b [7.4430]
_cell_length_c [9.5337]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [CaVCuHO5]
_chemical_formula_sum '[Ca4 V4 Cu4 H4 O20]'
_cell_volume [415.6818]
_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 0.0220 0.8706 0.8193 1
V V1 4 0.0123 0.3834 0.3366 1
Cu Cu2 4 0.2463 0.7468 0.4986 1
H H3 4 0.0121 0.0130 0.5171 1
O O4 4 0.0002 0.8941 0.5671 1
O O5 4 0.0075 0.0675 0.0413 1
O O6 4 0.0698 0.2026 0.4442 1
O O7 4 0.2421 0.8605 0.2555 1
O O8 4 0.2475 0.3952 0.2263 1
] | 0.532 | 0.018 | 0.2135 | 0.0243 |
MP | Be3N2 | data_[Be3N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [2.8178]
_cell_length_b [2.8178]
_cell_length_c [4.6670]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Be3N2]
_chemical_formula_sum '[Be3 N2]'
_cell_volume [32.0911]
_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
[
Be Be0 2 0.3333 0.6667 0.3504 1
Be Be1 1 0.0000 0.0000 0.0000 1
N N2 2 0.3333 0.6667 0.7471 1
] | 4.27 | 0.208 | 0.6339 | 0.1606 |
MP | Li4CoRuO6 | data_[Li8Co2Ru2O12]
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
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [5.0476]
_cell_length_b [8.7387]
_cell_length_c [5.0927]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3485]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li4CoRuO6]
_chemical_formula_sum '[Li8 Co2 Ru2 O12]'
_cell_volume [211.9493]
_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 0.3386 0.0000 1
Li Li1 2 0.0000 0.6697 0.0000 1
Li Li2 2 0.0000 0.8331 0.5000 1
Li Li3 2 0.0000 0.9926 0.0000 1
Co Co4 2 0.0000 0.5002 0.5000 1
Ru Ru5 2 0.0000 0.1664 0.5000 1
O O6 4 0.2235 0.3357 0.7306 1
O O7 4 0.2438 0.5089 0.2736 1
O O8 4 0.2494 0.6551 0.7277 1
] | 0.625 | 0.005 | 0.2368 | 0.0088 |
MP | Li2BSeO4 | data_[Li8B4Se4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4411]
_cell_length_b [5.0563]
_cell_length_c [10.8366]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4550]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2BSeO4]
_chemical_formula_sum '[Li8 B4 Se4 O16]'
_cell_volume [407.5882]
_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 0.1056 0.1560 0.2833 1
Li Li1 4 0.1808 0.1688 0.5515 1
B B2 4 0.1560 0.6590 0.4181 1
Se Se3 4 0.4481 0.6291 0.5972 1
O O4 4 0.0391 0.6830 0.8562 1
O O5 4 0.1887 0.1022 0.9079 1
O O6 4 0.2678 0.6975 0.0134 1
O O7 4 0.3495 0.1267 0.1694 1
] | 2.362 | 0.067 | 0.4925 | 0.0682 |
MP | LiNd(C2O5)2 | data_[Li4Nd4C16O40]
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
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [12.6992]
_cell_length_b [7.5789]
_cell_length_c [9.6149]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.6792]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [LiNd(C2O5)2]
_chemical_formula_sum '[Li4 Nd4 C16 O40]'
_cell_volume [895.1836]
_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 0.2999 0.3078 0.4110 1
Nd Nd1 4 0.2549 0.2232 0.7868 1
C C2 4 0.2779 0.1692 0.1314 1
C C3 4 0.2859 0.3723 0.1189 1
C C4 4 0.4786 0.2229 0.6664 1
C C5 2 0.0000 0.1242 0.7500 1
C C6 2 0.0000 0.3296 0.7500 1
O O7 4 0.0232 0.2667 0.4239 1
O O8 4 0.0863 0.0495 0.7378 1
O O9 4 0.0893 0.4045 0.7513 1
O O10 4 0.1217 0.2543 0.4757 1
O O11 4 0.2536 0.0841 0.0146 1
O O12 4 0.2785 0.4335 0.9942 1
O O13 4 0.2935 0.1049 0.2570 1
O O14 4 0.2961 0.4598 0.2337 1
O O15 4 0.3756 0.2289 0.6160 1
O O16 4 0.4520 0.2219 0.9067 1
] | 1.094 | 0.568 | 0.3315 | 0.3213 |
MP | Rb2ZnCl4 | data_[Rb8Zn4Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Zn 1.6500 1.3500 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.4137]
_cell_length_b [7.4010]
_cell_length_c [12.9819]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Rb2ZnCl4]
_chemical_formula_sum '[Rb8 Zn4 Cl16]'
_cell_volume [904.4591]
_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 0.0150 0.7500 0.3205 1
Rb Rb1 4 0.1308 0.2500 0.0915 1
Zn Zn2 4 0.2248 0.2500 0.4224 1
Cl Cl3 8 0.1838 0.0001 0.8426 1
Cl Cl4 4 0.0168 0.7500 0.5827 1
Cl Cl5 4 0.1812 0.7500 0.0861 1
] | 4.444 | 0.006 | 0.6437 | 0.0101 |
MP | Pm2MgS4 | data_[Pm8Mg4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Mg 1.3100 1.5000 0.8600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.8923]
_cell_length_b [3.9448]
_cell_length_c [13.9280]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Pm2MgS4]
_chemical_formula_sum '[Pm8 Mg4 S16]'
_cell_volume [708.3459]
_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
[
Pm Pm0 4 0.1210 0.2500 0.9264 1
Pm Pm1 4 0.1331 0.2500 0.2928 1
Mg Mg2 4 0.1065 0.7500 0.5381 1
S S3 4 0.0021 0.7500 0.3857 1
S S4 4 0.0246 0.2500 0.1150 1
S S5 4 0.2293 0.2500 0.7555 1
S S6 4 0.2313 0.2500 0.4840 1
] | 1.956 | 0.066 | 0.4502 | 0.0675 |
MP | CuPS3 | data_[Cu4P4S12]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [5.3142]
_cell_length_b [5.3142]
_cell_length_c [15.1767]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [CuPS3]
_chemical_formula_sum '[Cu4 P4 S12]'
_cell_volume [428.6033]
_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 0.0000 0.5000 0.2500 1
P P1 4 0.0000 0.0000 0.0944 1
S S2 8 0.2366 0.7634 0.1607 1
S S3 4 0.2112 0.2112 0.0000 1
] | 1.155 | 0.0 | 0.3417 | 0.0 |
MP | K2MoCl5O | data_[K8Mo4Cl20O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mo 2.1600 1.4500 0.7750
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.8330]
_cell_length_b [10.0386]
_cell_length_c [7.1298]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K2MoCl5O]
_chemical_formula_sum '[K8 Mo4 Cl20 O4]'
_cell_volume [990.0792]
_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 0.1445 0.5022 0.6777 1
Mo Mo1 4 0.0971 0.2500 0.1826 1
Cl Cl2 8 0.1097 0.0090 0.2031 1
Cl Cl3 4 0.0024 0.2500 0.4719 1
Cl Cl4 4 0.2199 0.2500 0.9363 1
Cl Cl5 4 0.2456 0.2500 0.4063 1
O O6 4 0.0004 0.2500 0.0338 1
] | 2.767 | 0.0 | 0.5292 | 0.0 |
MP | CsInCl3 | data_[Cs8In8Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
In 1.7800 1.5500 0.9400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.1694]
_cell_length_b [11.1694]
_cell_length_c [11.1694]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CsInCl3]
_chemical_formula_sum '[Cs8 In8 Cl24]'
_cell_volume [1393.4560]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
In In1 4 0.0000 0.0000 0.0000 1
In In2 4 0.0000 0.0000 0.5000 1
Cl Cl3 24 0.0000 0.0000 0.2297 1
] | 1.776 | 0.014 | 0.4292 | 0.0199 |
MP | K2PtBr6 | data_[K8Pt4Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pt 2.2800 1.3500 0.8050
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.5710]
_cell_length_b [10.5710]
_cell_length_c [10.5710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2PtBr6]
_chemical_formula_sum '[K8 Pt4 Br24]'
_cell_volume [1181.2788]
_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
Pt Pt1 4 0.0000 0.0000 0.0000 1
Br Br2 24 0.0000 0.0000 0.2369 1
] | 1.169 | 0.0 | 0.344 | 0.0 |
MP | TbCeO4 | data_[Tb2Ce2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ce 1.1200 1.8500 1.0800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [3.8128]
_cell_length_b [5.6043]
_cell_length_c [7.6369]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.5486]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TbCeO4]
_chemical_formula_sum '[Tb2 Ce2 O8]'
_cell_volume [162.6705]
_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 2 0.2263 0.7500 0.1266 1
Ce Ce1 2 0.2672 0.7500 0.6249 1
O O2 4 0.2358 0.5023 0.3745 1
O O3 4 0.2778 0.5057 0.8815 1
] | 0.156 | 0.069 | 0.0901 | 0.0698 |
MP | KClO4 | data_[K4Cl4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.6290]
_cell_length_b [7.6290]
_cell_length_c [7.6290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [KClO4]
_chemical_formula_sum '[K4 Cl4 O16]'
_cell_volume [444.0235]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0000 0.0000 1
Cl Cl1 4 0.0000 0.0000 0.5000 1
O O2 16 0.1109 0.3891 0.8891 1
] | 5.144 | 0.039 | 0.6803 | 0.0447 |
MP | Na2InAgBr6 | data_[Na8In4Ag4Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
In 1.7800 1.5500 0.9400
Ag 1.9300 1.6000 1.0867
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.0166]
_cell_length_b [11.0166]
_cell_length_c [11.0166]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Na2InAgBr6]
_chemical_formula_sum '[Na8 In4 Ag4 Br24]'
_cell_volume [1337.0524]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.2500 0.2500 0.2500 1
In In1 4 0.0000 0.0000 0.0000 1
Ag Ag2 4 0.0000 0.0000 0.5000 1
Br Br3 24 0.0000 0.0000 0.2457 1
] | 0.17 | 0.161 | 0.096 | 0.133 |
MP | Sr5(Br4Cl)2 | data_[Sr10Br16Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Br 2.9600 1.1500 0.8825
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P4/n]
_cell_length_a [11.6012]
_cell_length_b [11.6012]
_cell_length_c [7.1584]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [85]
_chemical_formula_structural [Sr5(Br4Cl)2]
_chemical_formula_sum '[Sr10 Br16 Cl4]'
_cell_volume [963.4360]
_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 0.1405 0.8432 0.2482 1
Sr Sr1 2 0.0000 0.5000 0.8500 1
Br Br2 8 0.0894 0.2908 0.0982 1
Br Br3 8 0.0969 0.7124 0.6229 1
Cl Cl4 2 0.0000 0.0000 0.0000 1
Cl Cl5 2 0.0000 0.0000 0.5000 1
] | 4.444 | 0.006 | 0.6437 | 0.0101 |
MP | Tm2AgSb3 | data_[Tm2Ag1Sb3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Ag 1.9300 1.6000 1.0867
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.9826]
_cell_length_b [8.9826]
_cell_length_c [39.7013]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Tm2AgSb3]
_chemical_formula_sum '[Tm2 Ag1 Sb3]'
_cell_volume [3203.3937]
_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
[
Tm Tm0 2 0.5000 0.5000 0.2431 1
Ag Ag1 1 0.5000 0.5000 0.5000 1
Sb Sb2 2 0.5000 0.5000 0.3089 1
Sb Sb3 1 0.5000 0.5000 0.0000 1
] | 0.145 | 2.997 | 0.0853 | 0.7904 |
MP | K2NaPdF6 | data_[K4Na2Pd2F12]
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
Pd 2.2000 1.4000 0.8462
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.9917]
_cell_length_b [5.9917]
_cell_length_c [8.9151]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [K2NaPdF6]
_chemical_formula_sum '[K4 Na2 Pd2 F12]'
_cell_volume [320.0601]
_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 0.0000 0.5000 0.2500 1
Na Na1 2 0.0000 0.0000 0.5000 1
Pd Pd2 2 0.0000 0.0000 0.0000 1
F F3 8 0.2347 0.2347 0.0000 1
F F4 4 0.0000 0.0000 0.2469 1
] | 0.574 | 0.007 | 0.2243 | 0.0115 |
MP | Ga2Sn2S5 | data_[Ga8Sn8S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [12.7093]
_cell_length_b [6.3981]
_cell_length_c [11.0256]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Ga2Sn2S5]
_chemical_formula_sum '[Ga8 Sn8 S20]'
_cell_volume [896.5485]
_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
[
Ga Ga0 4 0.1818 0.8481 0.7809 1
Ga Ga1 4 0.2318 0.3535 0.6149 1
Sn Sn2 4 0.0177 0.5500 0.2566 1
Sn Sn3 4 0.0388 0.9561 0.4812 1
S S4 4 0.0069 0.8596 0.7218 1
S S5 4 0.0616 0.3572 0.5377 1
S S6 4 0.1724 0.0219 0.9659 1
S S7 4 0.2120 0.5114 0.1393 1
S S8 4 0.2262 0.5059 0.8021 1
] | 1.84 | 0.0 | 0.4369 | 0.0 |
MP | Li4Cr3Ni(PO4)4 | data_[Li4Cr3Ni1P4O16]
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
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.7839]
_cell_length_b [6.2700]
_cell_length_c [10.2020]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4433]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Li4Cr3Ni(PO4)4]
_chemical_formula_sum '[Li4 Cr3 Ni1 P4 O16]'
_cell_volume [306.0015]
_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 0.0058 0.2520 0.0018 1
Li Li1 2 0.4976 0.2547 0.4975 1
Cr Cr2 1 0.4524 0.5000 0.7836 1
Cr Cr3 1 0.5476 0.0000 0.2180 1
Cr Cr4 1 0.9549 0.0000 0.7151 1
Ni Ni5 1 0.0161 0.5000 0.2786 1
P P6 1 0.0832 0.0000 0.4040 1
P P7 1 0.4197 0.0000 0.9057 1
P P8 1 0.5837 0.5000 0.0962 1
P P9 1 0.9153 0.5000 0.5929 1
O O10 2 0.2129 0.2019 0.3374 1
O O11 2 0.2843 0.1985 0.8393 1
O O12 2 0.7260 0.3054 0.1660 1
O O13 2 0.7834 0.3017 0.6608 1
O O14 1 0.1950 0.0000 0.5483 1
O O15 1 0.2392 0.5000 0.6018 1
O O16 1 0.2623 0.5000 0.1024 1
O O17 1 0.3118 0.0000 0.0502 1
O O18 1 0.6945 0.5000 0.9528 1
O O19 1 0.7433 0.0000 0.8987 1
O O20 1 0.7595 0.0000 0.3975 1
O O21 1 0.8016 0.5000 0.4486 1
] | 1.563 | 0.043 | 0.4022 | 0.0483 |
MP | Li2Ni(PO3)4 | data_[Li8Ni4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.2841]
_cell_length_b [14.2261]
_cell_length_c [7.6336]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3423]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2Ni(PO3)4]
_chemical_formula_sum '[Li8 Ni4 P16 O48]'
_cell_volume [981.0034]
_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 0.1662 0.3506 0.7497 1
Ni Ni1 4 0.0000 0.1278 0.2500 1
P P2 8 0.0983 0.3262 0.1228 1
P P3 8 0.1348 0.0718 0.6718 1
O O4 8 0.0245 0.3409 0.9288 1
O O5 8 0.1379 0.0343 0.1669 1
O O6 8 0.1437 0.1268 0.5069 1
O O7 8 0.1484 0.2284 0.1880 1
O O8 8 0.2331 0.3981 0.1610 1
O O9 4 0.0000 0.1101 0.7500 1
O O10 4 0.0000 0.3706 0.2500 1
] | 4.689 | 0.012 | 0.6571 | 0.0176 |
MP | CdInGaS4 | data_[Cd2In2Ga2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
In 1.7800 1.5500 0.9400
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.9137]
_cell_length_b [3.9137]
_cell_length_c [25.3619]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [CdInGaS4]
_chemical_formula_sum '[Cd2 In2 Ga2 S8]'
_cell_volume [336.4305]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 2 0.0000 0.0000 0.2461 1
In In1 2 0.3333 0.6667 0.6025 1
Ga Ga2 2 0.3333 0.6667 0.1023 1
S S3 2 0.3333 0.6667 0.6971 1
S S4 2 0.3333 0.6667 0.1896 1
S S5 2 0.3333 0.6667 0.4425 1
S S6 2 0.3333 0.6667 0.9344 1
] | 0.264 | 0.084 | 0.1322 | 0.0813 |
MP | Mg3MnTe4 | data_[Mg3Mn1Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Mn 1.5500 1.4000 0.6483
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.5836]
_cell_length_b [4.5836]
_cell_length_c [12.9022]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Mg3MnTe4]
_chemical_formula_sum '[Mg3 Mn1 Te4]'
_cell_volume [271.0716]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.0000 0.2488 1
Mg Mg1 1 0.5000 0.5000 0.5000 1
Mn Mn2 1 0.5000 0.5000 0.0000 1
Te Te3 2 0.0000 0.5000 0.3748 1
Te Te4 2 0.0000 0.5000 0.8798 1
] | 1.116 | 0.003 | 0.3352 | 0.0058 |
MP | ZnO | data_[Zn4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [4.6305]
_cell_length_b [4.6305]
_cell_length_c [4.6305]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [ZnO]
_chemical_formula_sum '[Zn4 O4]'
_cell_volume [99.2819]
_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 0.0000 0.0000 1
O O1 4 0.2500 0.2500 0.2500 1
] | 0.631 | 0.008 | 0.2383 | 0.0128 |
MP | Na2MgH32(SO12)2 | data_[Na2Mg1H32S2O24]
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
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6587]
_cell_length_b [6.7153]
_cell_length_c [14.6259]
_cell_angle_alpha [87.1883]
_cell_angle_beta [79.8406]
_cell_angle_gamma [65.7440]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na2MgH32(SO12)2]
_chemical_formula_sum '[Na2 Mg1 H32 S2 O24]'
_cell_volume [586.7179]
_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 2 0.2507 0.9465 0.0493 1
Mg Mg1 1 0.0000 0.0000 0.5000 1
H H2 2 0.0749 0.9712 0.3089 1
H H3 2 0.1481 0.0649 0.6638 1
H H4 2 0.1725 0.1998 0.2243 1
H H5 2 0.1806 0.5794 0.1675 1
H H6 2 0.1972 0.5600 0.4670 1
H H7 2 0.2001 0.5997 0.5725 1
H H8 2 0.2022 0.9942 0.8502 1
H H9 2 0.2024 0.7623 0.8689 1
H H10 2 0.2189 0.4286 0.3321 1
H H11 2 0.2908 0.3373 0.9380 1
H H12 2 0.3069 0.3740 0.0408 1
H H13 2 0.3446 0.1047 0.4188 1
H H14 2 0.3987 0.9918 0.2281 1
H H15 2 0.4269 0.5616 0.1420 1
H H16 2 0.4363 0.8450 0.4142 1
H H17 2 0.4530 0.4172 0.3488 1
S S18 2 0.2369 0.3941 0.7466 1
O O19 2 0.0105 0.4903 0.2507 1
O O20 2 0.0317 0.0452 0.6376 1
O O21 2 0.1298 0.6701 0.5189 1
O O22 2 0.1580 0.9060 0.8988 1
O O23 2 0.2464 0.0396 0.2137 1
O O24 2 0.2922 0.5906 0.1152 1
O O25 2 0.2985 0.4761 0.8261 1
O O26 2 0.2996 0.1535 0.7545 1
O O27 2 0.3186 0.9778 0.4456 1
O O28 2 0.3261 0.2592 0.9960 1
O O29 2 0.3313 0.3709 0.3733 1
O O30 2 0.3587 0.4364 0.6571 1
] | 5.256 | 0.016 | 0.6857 | 0.0221 |
MP | ZrN6O17 | data_[Zr16N96O272]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [13.9789]
_cell_length_b [13.9789]
_cell_length_c [26.7639]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [ZrN6O17]
_chemical_formula_sum '[Zr16 N96 O272]'
_cell_volume [5229.9267]
_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
[
Zr Zr0 16 0.1205 0.1988 0.2904 1
N N1 16 0.0631 0.3632 0.6147 1
N N2 16 0.0684 0.3532 0.9761 1
N N3 16 0.0691 0.1726 0.8364 1
N N4 16 0.0949 0.2291 0.4968 1
N N5 16 0.0970 0.3332 0.2154 1
N N6 16 0.1423 0.1560 0.1026 1
O O7 16 0.0008 0.1318 0.2422 1
O O8 16 0.0030 0.3564 0.6471 1
O O9 16 0.0382 0.3247 0.2526 1
O O10 16 0.0397 0.8170 0.3156 1
O O11 16 0.0451 0.3927 0.5694 1
O O12 16 0.0517 0.1606 0.4805 1
O O13 16 0.0577 0.0918 0.8345 1
O O14 16 0.0740 0.3155 0.3510 1
O O15 16 0.0767 0.6750 0.1193 1
O O16 16 0.0847 0.3887 0.1810 1
O O17 16 0.0849 0.2527 0.8381 1
O O18 16 0.0862 0.3151 0.4796 1
O O19 16 0.1293 0.6517 0.5144 1
O O20 16 0.1527 0.3420 0.6211 1
O O21 16 0.1549 0.2233 0.5341 1
O O22 16 0.1699 0.7765 0.0315 1
O O23 16 0.1777 0.2171 0.0707 1
] | 1.571 | 0.0 | 0.4032 | 0.0 |
MP | Li5Cr2P5O18 | data_[Li10Cr4P10O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4825]
_cell_length_b [9.3122]
_cell_length_c [10.6290]
_cell_angle_alpha [96.0295]
_cell_angle_beta [93.0393]
_cell_angle_gamma [91.0824]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li5Cr2P5O18]
_chemical_formula_sum '[Li10 Cr4 P10 O36]'
_cell_volume [636.9840]
_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 0.0172 0.9380 0.1300 1
Li Li1 2 0.1202 0.2154 0.6568 1
Li Li2 2 0.1776 0.8689 0.6444 1
Li Li3 2 0.3420 0.3723 0.8611 1
Li Li4 2 0.4505 0.7241 0.4144 1
Cr Cr5 2 0.2317 0.3581 0.4016 1
Cr Cr6 2 0.3311 0.7688 0.9494 1
P P7 2 0.1674 0.5822 0.1755 1
P P8 2 0.1685 0.2719 0.1026 1
P P9 2 0.2238 0.0145 0.4015 1
P P10 2 0.2810 0.5816 0.6531 1
P P11 2 0.4824 0.0477 0.8005 1
O O12 2 0.0153 0.3199 0.8145 1
O O13 2 0.0169 0.8247 0.9546 1
O O14 2 0.0289 0.9841 0.3142 1
O O15 2 0.0789 0.4300 0.1015 1
O O16 2 0.0823 0.6615 0.6165 1
O O17 2 0.2201 0.1650 0.4801 1
O O18 2 0.2278 0.2470 0.2373 1
O O19 2 0.2574 0.4200 0.5972 1
O O20 2 0.2631 0.5488 0.3062 1
O O21 2 0.2704 0.8907 0.4787 1
O O22 2 0.3219 0.5963 0.8001 1
O O23 2 0.3233 0.9324 0.8330 1
O O24 2 0.3324 0.6276 0.0860 1
O O25 2 0.3404 0.9231 0.0962 1
O O26 2 0.3566 0.2560 0.0205 1
O O27 2 0.3861 0.1812 0.7545 1
O O28 2 0.4192 0.0352 0.3186 1
O O29 2 0.4593 0.6521 0.5866 1
] | 2.45 | 0.034 | 0.5009 | 0.0402 |
MP | MnSiO3 | data_[Mn32Si32O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [11.9147]
_cell_length_b [11.9147]
_cell_length_c [11.7618]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [MnSiO3]
_chemical_formula_sum '[Mn32 Si32 O96]'
_cell_volume [1669.7167]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 16 0.1263 0.2413 0.3844 1
Mn Mn1 8 0.0000 0.0000 0.2510 1
Mn Mn2 8 0.0000 0.2500 0.6250 1
Si Si3 16 0.1265 0.2358 0.8849 1
Si Si4 8 0.0000 0.2500 0.1250 1
Si Si5 4 0.0000 0.0000 0.0000 1
Si Si6 4 0.0000 0.0000 0.5000 1
O O7 16 0.0297 0.1880 0.7984 1
O O8 16 0.0339 0.1029 0.0899 1
O O9 16 0.0472 0.2910 0.9885 1
O O10 16 0.0648 0.4164 0.6590 1
O O11 16 0.1404 0.2768 0.1817 1
O O12 16 0.1704 0.7099 0.6706 1
] | 2.65 | 0.084 | 0.5191 | 0.0813 |
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