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 | CaMg2(SO4)3 | data_[Ca2Mg4S6O24]
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
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [8.4696]
_cell_length_b [8.4696]
_cell_length_c [7.4472]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [CaMg2(SO4)3]
_chemical_formula_sum '[Ca2 Mg4 S6 O24]'
_cell_volume [462.6435]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.0000 0.0000 1
Mg Mg1 4 0.3333 0.6667 0.4528 1
S S2 6 0.0335 0.6701 0.7500 1
O O3 12 0.1423 0.7008 0.5858 1
O O4 6 0.0367 0.1994 0.2500 1
O O5 6 0.1276 0.5198 0.2500 1
] | 5.766 | 0.0 | 0.709 | 0.0 |
MP | Na3Cr(BO3)2 | data_[Na12Cr4B8O24]
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
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 [5.5238]
_cell_length_b [9.2137]
_cell_length_c [11.4193]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.4945]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na3Cr(BO3)2]
_chemical_formula_sum '[Na12 Cr4 B8 O24]'
_cell_volume [528.8734]
_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 0.0570 0.0443 0.8766 1
Na Na1 4 0.4455 0.6306 0.6249 1
Na Na2 4 0.4935 0.0610 0.3639 1
Cr Cr3 4 0.0283 0.2146 0.6229 1
B B4 4 0.0303 0.1351 0.3642 1
B B5 4 0.4574 0.2033 0.1166 1
O O6 4 0.0702 0.5105 0.8474 1
O O7 4 0.1160 0.6884 0.0713 1
O O8 4 0.1560 0.2362 0.3148 1
O O9 4 0.2584 0.1012 0.1040 1
O O10 4 0.3233 0.6713 0.4064 1
O O11 4 0.4019 0.1617 0.6528 1
] | 2.731 | 0.042 | 0.5261 | 0.0474 |
MP | PrAlGe2O7 | data_[Pr4Al4Ge8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Al 1.6100 1.2500 0.6750
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3397]
_cell_length_b [6.6091]
_cell_length_c [12.9339]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.5112]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PrAlGe2O7]
_chemical_formula_sum '[Pr4 Al4 Ge8 O28]'
_cell_volume [556.4564]
_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 0.2623 0.1477 0.0259 1
Al Al1 4 0.2870 0.1026 0.7698 1
Ge Ge2 4 0.1969 0.5900 0.7804 1
Ge Ge3 4 0.2904 0.6575 0.0492 1
O O4 4 0.0722 0.1253 0.8011 1
O O5 4 0.0929 0.6766 0.5232 1
O O6 4 0.2532 0.5019 0.9269 1
O O7 4 0.2753 0.1155 0.2227 1
O O8 4 0.2964 0.0508 0.6355 1
O O9 4 0.3391 0.6818 0.3127 1
O O10 4 0.4952 0.6611 0.5861 1
] | 3.575 | 0.0 | 0.5903 | 0.0 |
MP | CaTb2O4 | data_[Ca4Tb8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Tb 1.1000 1.7500 0.9815
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.9903]
_cell_length_b [3.4027]
_cell_length_c [11.8629]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CaTb2O4]
_chemical_formula_sum '[Ca4 Tb8 O16]'
_cell_volume [403.2692]
_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 0.2497 0.7500 0.3512 1
Tb Tb1 4 0.0784 0.7500 0.6115 1
Tb Tb2 4 0.0786 0.7500 0.1137 1
O O3 4 0.0205 0.2500 0.7177 1
O O4 4 0.0782 0.7500 0.9206 1
O O5 4 0.1328 0.2500 0.4763 1
O O6 4 0.2111 0.2500 0.1873 1
] | 3.632 | 0.078 | 0.5942 | 0.0768 |
MP | Na2Zn(SO4)2 | data_[Na16Zn8S16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [8.8132]
_cell_length_b [10.5205]
_cell_length_c [17.5636]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.3117]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Na2Zn(SO4)2]
_chemical_formula_sum '[Na16 Zn8 S16 O64]'
_cell_volume [1419.9829]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.1840 0.3975 0.9861 1
Na Na1 4 0.2808 0.1061 0.4806 1
Na Na2 2 0.0000 0.1596 0.2500 1
Na Na3 2 0.0000 0.4200 0.7500 1
Na Na4 2 0.5000 0.0070 0.2500 1
Na Na5 2 0.5000 0.3473 0.2500 1
Zn Zn6 4 0.0510 0.1253 0.6241 1
Zn Zn7 4 0.4616 0.3807 0.8769 1
S S8 4 0.1668 0.1300 0.0904 1
S S9 4 0.2303 0.3926 0.6572 1
S S10 4 0.2798 0.1110 0.8427 1
S S11 4 0.3393 0.3724 0.4044 1
O O12 4 0.0206 0.1566 0.1065 1
O O13 4 0.0828 0.3129 0.6530 1
O O14 4 0.1332 0.1834 0.0040 1
O O15 4 0.1341 0.0501 0.8518 1
O O16 4 0.1572 0.4881 0.5882 1
O O17 4 0.1847 0.0142 0.5847 1
O O18 4 0.2154 0.4799 0.3840 1
O O19 4 0.2529 0.0798 0.7538 1
O O20 4 0.2665 0.2697 0.3400 1
O O21 4 0.2679 0.2525 0.8516 1
O O22 4 0.3182 0.4563 0.7444 1
O O23 4 0.3328 0.1799 0.1600 1
O O24 4 0.3529 0.3042 0.6471 1
O O25 4 0.3923 0.3190 0.4934 1
O O26 4 0.4460 0.0586 0.9084 1
O O27 4 0.4982 0.4280 0.0932 1
] | 4.62 | 0.0 | 0.6534 | 0.0 |
MP | Rb2NaTlF6 | data_[Rb8Na4Tl4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Na 0.9300 1.8000 1.1600
Tl 1.6200 1.9000 1.3325
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.9942]
_cell_length_b [8.9942]
_cell_length_c [8.9942]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Rb2NaTlF6]
_chemical_formula_sum '[Rb8 Na4 Tl4 F24]'
_cell_volume [727.5983]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.2500 0.2500 0.2500 1
Na Na1 4 0.0000 0.0000 0.5000 1
Tl Tl2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2442 1
] | 3.628 | 0.0 | 0.5939 | 0.0 |
MP | Na3Zr3Fe(PO4)6 | data_[Na6Zr6Fe2P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zr 1.3300 1.5500 0.8600
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.8787]
_cell_length_b [9.2511]
_cell_length_c [15.4388]
_cell_angle_alpha [106.0073]
_cell_angle_beta [90.0736]
_cell_angle_gamma [118.5790]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na3Zr3Fe(PO4)6]
_chemical_formula_sum '[Na6 Zr6 Fe2 P12 O48]'
_cell_volume [1057.0164]
_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 1 0.0880 0.8243 0.8196 1
Na Na1 1 0.2483 0.4935 0.7507 1
Na Na2 1 0.4923 0.0086 0.4898 1
Na Na3 1 0.5482 0.8265 0.6343 1
Na Na4 1 0.7501 0.5001 0.2499 1
Na Na5 1 0.9885 0.0060 0.0116 1
Zr Zr6 1 0.2187 0.4371 0.0692 1
Zr Zr7 1 0.2788 0.5592 0.4268 1
Zr Zr8 1 0.5299 0.0609 0.1759 1
Zr Zr9 1 0.7203 0.4382 0.5757 1
Zr Zr10 1 0.7741 0.5552 0.9256 1
Zr Zr11 1 0.9707 0.9394 0.3242 1
Fe Fe12 1 0.0339 0.0636 0.6764 1
Fe Fe13 1 0.4807 0.9523 0.8289 1
P P14 1 0.1686 0.7602 0.6282 1
P P15 1 0.2296 0.7480 0.2693 1
P P16 1 0.2327 0.7535 0.9762 1
P P17 1 0.2669 0.2485 0.5238 1
P P18 1 0.2697 0.2503 0.2291 1
P P19 1 0.3293 0.2418 0.8705 1
P P20 1 0.6662 0.7490 0.1251 1
P P21 1 0.7310 0.7586 0.7697 1
P P22 1 0.7357 0.7542 0.4836 1
P P23 1 0.7671 0.2454 0.0179 1
P P24 1 0.7729 0.2441 0.7306 1
P P25 1 0.8325 0.2497 0.3751 1
O O26 1 0.0129 0.4134 0.3919 1
O O27 1 0.0507 0.7382 0.9618 1
O O28 1 0.0645 0.7634 0.2816 1
O O29 1 0.1231 0.0874 0.2456 1
O O30 1 0.1457 0.9179 0.6404 1
O O31 1 0.1572 0.0892 0.4389 1
O O32 1 0.1823 0.5864 0.1874 1
O O33 1 0.1848 0.2318 0.6103 1
O O34 1 0.2054 0.2658 0.1409 1
O O35 1 0.2142 0.5893 0.9933 1
O O36 1 0.2225 0.2279 0.7875 1
O O37 1 0.2402 0.2622 0.9565 1
O O38 1 0.2682 0.7415 0.5459 1
O O39 1 0.2756 0.7760 0.7135 1
O O40 1 0.2857 0.4136 0.5062 1
O O41 1 0.2940 0.7338 0.3583 1
O O42 1 0.3107 0.7719 0.8878 1
O O43 1 0.3179 0.4127 0.3114 1
O O44 1 0.3419 0.9125 0.0606 1
O O45 1 0.3475 0.0797 0.8588 1
O O46 1 0.3772 0.9121 0.2539 1
O O47 1 0.4356 0.2363 0.2176 1
O O48 1 0.4491 0.2654 0.5342 1
O O49 1 0.4858 0.5865 0.1081 1
O O50 1 0.5111 0.4065 0.8885 1
O O51 1 0.5505 0.7339 0.4717 1
O O52 1 0.5662 0.7757 0.7773 1
O O53 1 0.6196 0.0824 0.7462 1
O O54 1 0.6498 0.9125 0.1407 1
O O55 1 0.6550 0.0833 0.9365 1
O O56 1 0.6784 0.5917 0.6880 1
O O57 1 0.6888 0.2315 0.1067 1
O O58 1 0.7082 0.2640 0.6429 1
O O59 1 0.7173 0.5875 0.4972 1
O O60 1 0.7259 0.2357 0.2910 1
O O61 1 0.7401 0.2649 0.4590 1
O O62 1 0.7592 0.7340 0.0410 1
O O63 1 0.7732 0.7638 0.2091 1
O O64 1 0.7847 0.4109 0.0029 1
O O65 1 0.7930 0.7355 0.8570 1
O O66 1 0.8122 0.7697 0.3946 1
O O67 1 0.8210 0.4105 0.8116 1
O O68 1 0.8372 0.9135 0.5679 1
O O69 1 0.8505 0.0875 0.3587 1
O O70 1 0.8889 0.9150 0.7548 1
O O71 1 0.9357 0.2271 0.7184 1
O O72 1 0.9483 0.2624 0.0310 1
O O73 1 0.9892 0.5929 0.6116 1
] | 2.429 | 0.009 | 0.4989 | 0.014 |
MP | Li2GeSb2Te5 | data_[Li6Ge3Sb6Te15]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ge 2.0100 1.2500 0.7700
Sb 2.0500 1.4500 0.8300
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.3353]
_cell_length_b [4.3353]
_cell_length_c [53.9005]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Li2GeSb2Te5]
_chemical_formula_sum '[Li6 Ge3 Sb6 Te15]'
_cell_volume [877.3220]
_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 0.2133 1
Li Li1 3 0.0000 0.0000 0.5882 1
Ge Ge2 3 0.0000 0.0000 0.9944 1
Sb Sb3 3 0.0000 0.0000 0.3974 1
Sb Sb4 3 0.0000 0.0000 0.8043 1
Te Te5 3 0.0000 0.0000 0.1003 1
Te Te6 3 0.0000 0.0000 0.3012 1
Te Te7 3 0.0000 0.0000 0.5031 1
Te Te8 3 0.0000 0.0000 0.6986 1
Te Te9 3 0.0000 0.0000 0.8991 1
] | 0.033 | 0.063 | 0.0272 | 0.0651 |
MP | Co2OF3 | data_[Co8O4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.7166]
_cell_length_b [4.7360]
_cell_length_c [10.3907]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.6017]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Co2OF3]
_chemical_formula_sum '[Co8 O4 F12]'
_cell_volume [279.4565]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.2589 0.0312 0.7689 1
Co Co1 2 0.0000 0.0000 0.0000 1
Co Co2 2 0.5000 0.0000 0.5000 1
O O3 4 0.2811 0.1998 0.9247 1
F F4 4 0.0155 0.1991 0.1759 1
F F5 4 0.2243 0.6853 0.0881 1
F F6 4 0.4782 0.7003 0.8207 1
] | 0.62 | 0.102 | 0.2356 | 0.0943 |
MP | K4Li7Mn2O8 | data_[K8Li14Mn4O16]
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
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.7027]
_cell_length_b [8.9753]
_cell_length_c [10.9279]
_cell_angle_alpha [90.0281]
_cell_angle_beta [97.9917]
_cell_angle_gamma [90.0125]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K4Li7Mn2O8]
_chemical_formula_sum '[K8 Li14 Mn4 O16]'
_cell_volume [553.8938]
_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 1 0.0871 0.0057 0.8371 1
K K1 1 0.1316 0.7567 0.3703 1
K K2 1 0.3822 0.2522 0.1227 1
K K3 1 0.4218 0.5020 0.6598 1
K K4 1 0.5872 0.5004 0.3372 1
K K5 1 0.6256 0.7473 0.8598 1
K K6 1 0.8903 0.2523 0.6330 1
K K7 1 0.9200 0.0039 0.1584 1
Li Li8 1 0.0071 0.5078 0.5021 1
Li Li9 1 0.0728 0.4780 0.2023 1
Li Li10 1 0.0965 0.7482 0.6932 1
Li Li11 1 0.1903 0.9828 0.5726 1
Li Li12 1 0.3177 0.4824 0.9265 1
Li Li13 1 0.4148 0.2490 0.8090 1
Li Li14 1 0.4355 0.9803 0.2983 1
Li Li15 1 0.4948 0.9899 0.9972 1
Li Li16 1 0.5765 0.0146 0.6963 1
Li Li17 1 0.5975 0.7561 0.1939 1
Li Li18 1 0.7009 0.5111 0.0637 1
Li Li19 1 0.8066 0.0121 0.4355 1
Li Li20 1 0.9126 0.2556 0.3076 1
Li Li21 1 0.9325 0.5114 0.8047 1
Mn Mn22 1 0.1635 0.7072 0.0514 1
Mn Mn23 1 0.3437 0.2093 0.4493 1
Mn Mn24 1 0.6691 0.7820 0.5517 1
Mn Mn25 1 0.8394 0.2792 0.9488 1
O O26 1 0.1239 0.3186 0.8592 1
O O27 1 0.1360 0.0553 0.3837 1
O O28 1 0.1503 0.6881 0.8769 1
O O29 1 0.1543 0.4102 0.3910 1
O O30 1 0.3480 0.9060 0.1141 1
O O31 1 0.3639 0.1881 0.6243 1
O O32 1 0.3683 0.5509 0.1153 1
O O33 1 0.3822 0.8193 0.6397 1
O O34 1 0.6030 0.1829 0.3574 1
O O35 1 0.6299 0.4552 0.8807 1
O O36 1 0.6376 0.0834 0.8844 1
O O37 1 0.6417 0.8182 0.3644 1
O O38 1 0.8673 0.5878 0.6219 1
O O39 1 0.8682 0.3175 0.1363 1
O O40 1 0.8763 0.9594 0.6187 1
O O41 1 0.9013 0.6818 0.1417 1
] | 0.122 | 0.073 | 0.0749 | 0.0729 |
MP | Li4Ti5O12 | data_[Li16Ti20O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.4444]
_cell_length_b [8.4205]
_cell_length_c [13.3390]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1724]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li4Ti5O12]
_chemical_formula_sum '[Li16 Ti20 O48]'
_cell_volume [901.1687]
_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 0.1665 0.1285 0.0830 1
Li Li1 4 0.0000 0.3751 0.2500 1
Li Li2 4 0.2500 0.2500 0.5000 1
Ti Ti3 8 0.0838 0.2455 0.6607 1
Ti Ti4 8 0.1691 0.0041 0.3432 1
Ti Ti5 4 0.0000 0.5000 0.0000 1
O O6 8 0.0073 0.2691 0.5126 1
O O7 8 0.0704 0.0138 0.6709 1
O O8 8 0.0934 0.4885 0.6585 1
O O9 8 0.1437 0.2338 0.8220 1
O O10 8 0.1851 0.2286 0.3318 1
O O11 8 0.2385 0.4976 0.0114 1
] | 2.72 | 0.004 | 0.5251 | 0.0073 |
MP | Mg(HO)2 | data_[Mg1H2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.1859]
_cell_length_b [3.1859]
_cell_length_c [4.7816]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Mg(HO)2]
_chemical_formula_sum '[Mg1 H2 O2]'
_cell_volume [42.0308]
_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 1 0.0000 0.0000 0.0000 1
H H1 2 0.3333 0.6667 0.4213 1
O O2 2 0.3333 0.6667 0.2182 1
] | 4.18 | 0.0 | 0.6286 | 0.0 |
MP | TaTlSe3 | data_[Ta4Tl4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Tl 1.6200 1.9000 1.3325
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.8422]
_cell_length_b [3.6507]
_cell_length_c [15.3457]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TaTlSe3]
_chemical_formula_sum '[Ta4 Tl4 Se12]'
_cell_volume [551.3904]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 4 0.1583 0.2500 0.5720 1
Tl Tl1 4 0.0009 0.2500 0.1720 1
Se Se2 4 0.0288 0.2500 0.4035 1
Se Se3 4 0.1889 0.2500 0.0022 1
Se Se4 4 0.2438 0.2500 0.7185 1
] | 0.299 | 0.024 | 0.1444 | 0.0305 |
MP | Ca2Mn2O5 | data_[Ca8Mn8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.6075]
_cell_length_b [7.6480]
_cell_length_c [11.0239]
_cell_angle_alpha [89.6301]
_cell_angle_beta [88.2107]
_cell_angle_gamma [89.9247]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca2Mn2O5]
_chemical_formula_sum '[Ca8 Mn8 O20]'
_cell_volume [472.5378]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0206 0.7660 0.0401 1
Ca Ca1 1 0.0328 0.2233 0.0006 1
Ca Ca2 1 0.4920 0.2421 0.7733 1
Ca Ca3 1 0.5079 0.2449 0.2182 1
Ca Ca4 1 0.5213 0.7504 0.2420 1
Ca Ca5 1 0.5391 0.7898 0.7579 1
Ca Ca6 1 0.9524 0.2554 0.4577 1
Ca Ca7 1 0.9640 0.7450 0.4811 1
Mn Mn8 1 0.0082 0.4928 0.2433 1
Mn Mn9 1 0.0406 0.0035 0.7575 1
Mn Mn10 1 0.4564 0.9803 0.4942 1
Mn Mn11 1 0.4918 0.4923 0.4867 1
Mn Mn12 1 0.5215 0.9910 0.0043 1
Mn Mn13 1 0.5293 0.5065 0.0054 1
Mn Mn14 1 0.9185 0.4919 0.7313 1
Mn Mn15 1 0.9978 0.0040 0.2538 1
O O16 1 0.0776 0.2669 0.7841 1
O O17 1 0.0859 0.2496 0.2476 1
O O18 1 0.1612 0.9895 0.4081 1
O O19 1 0.1762 0.5059 0.4143 1
O O20 1 0.2565 0.9401 0.9012 1
O O21 1 0.2999 0.9682 0.1440 1
O O22 1 0.3063 0.5408 0.1458 1
O O23 1 0.3288 0.0200 0.6520 1
O O24 1 0.4506 0.2536 0.9981 1
O O25 1 0.5576 0.7452 0.5260 1
O O26 1 0.6059 0.5151 0.8362 1
O O27 1 0.6072 0.7514 0.0199 1
O O28 1 0.6802 0.0459 0.3700 1
O O29 1 0.7017 0.3736 0.6019 1
O O30 1 0.7093 0.4542 0.3396 1
O O31 1 0.7403 0.0186 0.8498 1
O O32 1 0.7951 0.0353 0.1118 1
O O33 1 0.8466 0.4677 0.0909 1
O O34 1 0.9370 0.7490 0.2559 1
O O35 1 0.9656 0.7600 0.7001 1
] | 0.167 | 0.102 | 0.0947 | 0.0943 |
MP | NiSn(PO4)2 | data_[Ni2Sn2P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.9378]
_cell_length_b [5.9468]
_cell_length_c [10.0207]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3344]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NiSn(PO4)2]
_chemical_formula_sum '[Ni2 Sn2 P4 O16]'
_cell_volume [294.2453]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 2 0.4379 0.7500 0.7756 1
Sn Sn1 2 0.0498 0.7500 0.2754 1
P P2 2 0.0997 0.2500 0.4058 1
P P3 2 0.3879 0.2500 0.9101 1
O O4 4 0.2387 0.0489 0.8340 1
O O5 4 0.2486 0.0455 0.3356 1
O O6 2 0.1785 0.2500 0.5556 1
O O7 2 0.2031 0.7500 0.6133 1
O O8 2 0.3053 0.7500 0.1187 1
O O9 2 0.3402 0.2500 0.0581 1
] | 2.87 | 0.031 | 0.5378 | 0.0374 |
MP | Zn4B6SeO12 | data_[Zn8B12Se2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
B 2.0400 0.8500 0.4100
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [7.7562]
_cell_length_b [7.7562]
_cell_length_c [7.7562]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [Zn4B6SeO12]
_chemical_formula_sum '[Zn8 B12 Se2 O24]'
_cell_volume [466.5963]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 8 0.1774 0.1774 0.8226 1
B B1 12 0.0000 0.2500 0.5000 1
Se Se2 2 0.0000 0.0000 0.0000 1
O O3 24 0.0705 0.3559 0.3559 1
] | 1.857 | 0.0 | 0.4389 | 0.0 |
MP | Sr2AlSbO6 | data_[Sr8Al4Sb4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Al 1.6100 1.2500 0.6750
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.8573]
_cell_length_b [7.8573]
_cell_length_c [7.8573]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Sr2AlSbO6]
_chemical_formula_sum '[Sr8 Al4 Sb4 O24]'
_cell_volume [485.0830]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.2500 0.2500 0.2500 1
Al Al1 4 0.0000 0.0000 0.0000 1
Sb Sb2 4 0.0000 0.0000 0.5000 1
O O3 24 0.0000 0.0000 0.2461 1
] | 1.899 | 0.01 | 0.4438 | 0.0152 |
MP | LiVF4 | data_[Li4V4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4_1md]
_cell_length_a [6.6683]
_cell_length_b [6.6683]
_cell_length_c [6.1983]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [109]
_chemical_formula_structural [LiVF4]
_chemical_formula_sum '[Li4 V4 F16]'
_cell_volume [275.6184]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.2386 1
V V1 4 0.0000 0.0000 0.7622 1
F F2 8 0.0000 0.2992 0.7610 1
F F3 8 0.0000 0.3013 0.2386 1
] | 2.209 | 0.01 | 0.4773 | 0.0152 |
MP | Bi2Te4O11 | data_[Bi8Te16O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0777]
_cell_length_b [8.1258]
_cell_length_c [20.0424]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9015]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Bi2Te4O11]
_chemical_formula_sum '[Bi8 Te16 O44]'
_cell_volume [1102.8899]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 4 0.1498 0.6176 0.0781 1
Bi Bi1 4 0.3407 0.1117 0.9166 1
Te Te2 4 0.0355 0.6607 0.2529 1
Te Te3 4 0.1851 0.1468 0.0707 1
Te Te4 4 0.3331 0.6236 0.9266 1
Te Te5 4 0.4853 0.5881 0.7396 1
O O6 4 0.0585 0.1761 0.9678 1
O O7 4 0.0608 0.1452 0.3460 1
O O8 4 0.0931 0.5783 0.9581 1
O O9 4 0.2082 0.0269 0.7670 1
O O10 4 0.2101 0.6563 0.7522 1
O O11 4 0.2323 0.6658 0.3922 1
O O12 4 0.3294 0.1521 0.5846 1
O O13 4 0.3702 0.0238 0.0360 1
O O14 4 0.3749 0.1017 0.1880 1
O O15 4 0.4609 0.6723 0.0230 1
O O16 4 0.4669 0.7258 0.6616 1
] | 2.829 | 0.0 | 0.5344 | 0.0 |
MP | Zr4Ti(PbO3)5 | data_[Zr8Ti2Pb10O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Ti 1.5400 1.4000 0.8517
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [6.0457]
_cell_length_b [5.9342]
_cell_length_c [20.7834]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9051]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Zr4Ti(PbO3)5]
_chemical_formula_sum '[Zr8 Ti2 Pb10 O30]'
_cell_volume [745.5409]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 2 0.4699 0.0000 0.5019 1
Zr Zr1 2 0.4712 0.0000 0.1095 1
Zr Zr2 2 0.4726 0.0000 0.7049 1
Zr Zr3 2 0.4729 0.0000 0.9068 1
Ti Ti4 2 0.4942 0.0000 0.3060 1
Pb Pb5 2 0.0247 0.0000 0.3905 1
Pb Pb6 2 0.0254 0.0000 0.7964 1
Pb Pb7 2 0.0255 0.0000 0.9982 1
Pb Pb8 2 0.0256 0.0000 0.5946 1
Pb Pb9 2 0.0287 0.0000 0.2031 1
O O10 4 0.1791 0.2466 0.3105 1
O O11 4 0.1875 0.2325 0.5104 1
O O12 4 0.1882 0.2321 0.1168 1
O O13 4 0.1884 0.2317 0.7125 1
O O14 4 0.1886 0.2316 0.9138 1
O O15 2 0.4223 0.0000 0.4019 1
O O16 2 0.4260 0.0000 0.2166 1
O O17 2 0.4266 0.0000 0.8086 1
O O18 2 0.4274 0.0000 0.6064 1
O O19 2 0.4285 0.0000 0.0110 1
] | 2.961 | 0.031 | 0.5451 | 0.0374 |
MP | VF4 | data_[V2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pmna]
_cell_length_a [5.6288]
_cell_length_b [5.2656]
_cell_length_c [4.8077]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [53]
_chemical_formula_structural [VF4]
_chemical_formula_sum '[V2 F8]'
_cell_volume [142.4956]
_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 0.0000 0.0000 0.5000 1
F F1 4 0.0000 0.2867 0.6923 1
F F2 4 0.2500 0.1310 0.2500 1
] | 2.221 | 0.012 | 0.4786 | 0.0176 |
MP | Rb8(GaH3)5 | data_[Rb64Ga40H120]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ga 1.8100 1.3000 0.7600
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Fd-3]
_cell_length_a [16.8440]
_cell_length_b [16.8440]
_cell_length_c [16.8440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [203]
_chemical_formula_structural [Rb8(GaH3)5]
_chemical_formula_sum '[Rb64 Ga40 H120]'
_cell_volume [4779.0092]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 48 0.0000 0.0000 0.1722 1
Rb Rb1 16 0.1250 0.1250 0.6250 1
Ga Ga2 32 0.0849 0.0849 0.4151 1
Ga Ga3 8 0.0000 0.0000 0.5000 1
H H4 96 0.0620 0.0883 0.3200 1
H H5 16 0.1250 0.1250 0.1250 1
H H6 8 0.0000 0.0000 0.0000 1
] | 2.831 | 0.01 | 0.5345 | 0.0152 |
MP | NaTi2(PO4)3 | data_[Na2Ti4P6O24]
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
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 [8.5860]
_cell_length_b [8.5879]
_cell_length_c [8.9748]
_cell_angle_alpha [61.6419]
_cell_angle_beta [61.7599]
_cell_angle_gamma [60.3166]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaTi2(PO4)3]
_chemical_formula_sum '[Na2 Ti4 P6 O24]'
_cell_volume [480.7973]
_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 0.2492 0.9150 0.1675 1
Ti Ti1 2 0.1504 0.1431 0.5682 1
Ti Ti2 2 0.3462 0.3646 0.9377 1
P P3 2 0.0340 0.7505 0.7467 1
P P4 2 0.2472 0.5329 0.2509 1
P P5 2 0.4654 0.0316 0.7507 1
O O6 2 0.0084 0.7831 0.5754 1
O O7 2 0.0835 0.9132 0.7230 1
O O8 2 0.0898 0.7205 0.2774 1
O O9 2 0.1547 0.2399 0.0969 1
O O10 2 0.1906 0.5578 0.7934 1
O O11 2 0.2171 0.3670 0.4202 1
O O12 2 0.2426 0.5079 0.0933 1
O O13 2 0.2779 0.0907 0.7222 1
O O14 2 0.3672 0.9975 0.4188 1
O O15 2 0.4383 0.5493 0.2051 1
O O16 2 0.4611 0.1885 0.7946 1
O O17 2 0.4853 0.8480 0.9103 1
] | 2.623 | 0.031 | 0.5167 | 0.0374 |
MP | Te2Br | data_[Te16Br8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [16.7024]
_cell_length_b [4.0491]
_cell_length_c [13.3941]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Te2Br]
_chemical_formula_sum '[Te16 Br8]'
_cell_volume [905.8375]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 4 0.0818 0.7500 0.7663 1
Te Te1 4 0.0968 0.2500 0.9186 1
Te Te2 4 0.1893 0.2500 0.3023 1
Te Te3 4 0.2250 0.7500 0.4472 1
Br Br4 4 0.0608 0.2500 0.6115 1
Br Br5 4 0.1563 0.7500 0.1441 1
] | 0.656 | 0.0 | 0.2442 | 0.0 |
MP | HoSnAu | data_[Ho4Sn4Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Sn 1.9600 1.4500 0.8300
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.7184]
_cell_length_b [6.7184]
_cell_length_c [6.7184]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [HoSnAu]
_chemical_formula_sum '[Ho4 Sn4 Au4]'
_cell_volume [303.2448]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 4 0.0000 0.0000 0.5000 1
Sn Sn1 4 0.0000 0.0000 0.0000 1
Au Au2 4 0.2500 0.2500 0.2500 1
] | 0.022 | 0.0 | 0.0198 | 0.0 |
MP | MgCr2O4 | data_[Mg8Cr16O32]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [8.4754]
_cell_length_b [8.4754]
_cell_length_c [8.4754]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [MgCr2O4]
_chemical_formula_sum '[Mg8 Cr16 O32]'
_cell_volume [608.8094]
_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 8 0.0000 0.0000 0.5000 1
Cr Cr1 16 0.1250 0.1250 0.1250 1
O O2 32 0.1143 0.1143 0.8857 1
] | 3.139 | 0.0 | 0.559 | 0.0 |
MP | RbNaH2 | data_[Rb1Na1H2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.9753]
_cell_length_b [3.9753]
_cell_length_c [5.6104]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [RbNaH2]
_chemical_formula_sum '[Rb1 Na1 H2]'
_cell_volume [88.6603]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 1 0.5000 0.5000 0.0000 1
Na Na1 1 0.0000 0.0000 0.5000 1
H H2 1 0.0000 0.0000 0.0000 1
H H3 1 0.5000 0.5000 0.5000 1
] | 2.092 | 0.105 | 0.4651 | 0.0964 |
MP | NaSiBO4 | data_[Na6Si6B6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Si 1.9000 1.1000 0.5400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [8.1348]
_cell_length_b [8.1348]
_cell_length_c [7.7864]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [NaSiBO4]
_chemical_formula_sum '[Na6 Si6 B6 O24]'
_cell_volume [446.2291]
_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
[
Na Na0 2 0.0000 0.0000 0.2313 1
Na Na1 2 0.3333 0.6667 0.2685 1
Na Na2 2 0.3333 0.6667 0.7011 1
Si Si3 6 0.0216 0.6822 0.0125 1
B B4 6 0.0179 0.6798 0.3925 1
O O5 6 0.0714 0.5435 0.4667 1
O O6 6 0.0909 0.7231 0.2128 1
O O7 6 0.1143 0.8601 0.4896 1
O O8 6 0.1895 0.3986 0.8927 1
] | 5.414 | 0.008 | 0.6931 | 0.0128 |
MP | ReHg2O5 | data_[Re4Hg8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
Hg 2.0000 1.5000 1.2450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.1822]
_cell_length_b [9.1933]
_cell_length_c [9.2480]
_cell_angle_alpha [113.9514]
_cell_angle_beta [101.5908]
_cell_angle_gamma [91.0781]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ReHg2O5]
_chemical_formula_sum '[Re4 Hg8 O20]'
_cell_volume [618.8579]
_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
[
Re Re0 2 0.1002 0.2519 0.5390 1
Re Re1 2 0.2744 0.6524 0.0029 1
Hg Hg2 2 0.3083 0.3234 0.1907 1
Hg Hg3 2 0.3383 0.9691 0.8050 1
Hg Hg4 2 0.3674 0.6081 0.4295 1
Hg Hg5 1 0.0000 0.0000 0.0000 1
Hg Hg6 1 0.5000 0.0000 0.5000 1
O O7 2 0.0232 0.1653 0.3267 1
O O8 2 0.0649 0.6838 0.9474 1
O O9 2 0.0678 0.7029 0.3664 1
O O10 2 0.2143 0.1146 0.5956 1
O O11 2 0.2299 0.4284 0.5937 1
O O12 2 0.2483 0.0729 0.0146 1
O O13 2 0.2890 0.4480 0.9493 1
O O14 2 0.3482 0.7571 0.2143 1
O O15 2 0.3989 0.7280 0.9080 1
O O16 2 0.4601 0.8532 0.6186 1
] | 1.426 | 0.0 | 0.3833 | 0.0 |
MP | Er4CdPt | data_[Er64Cd16Pt16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Cd 1.6900 1.5500 1.0900
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [13.6018]
_cell_length_b [13.6018]
_cell_length_c [13.6018]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Er4CdPt]
_chemical_formula_sum '[Er64 Cd16 Pt16]'
_cell_volume [2516.4471]
_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
[
Er Er0 24 0.0000 0.0000 0.1894 1
Er Er1 24 0.0650 0.2500 0.2500 1
Er Er2 16 0.1484 0.1484 0.6484 1
Cd Cd3 16 0.0822 0.0822 0.4178 1
Pt Pt4 16 0.1430 0.1430 0.8570 1
] | 0.016 | 0.0 | 0.0153 | 0.0 |
MP | Rb3BiO3 | data_[Rb12Bi4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [8.9714]
_cell_length_b [8.9714]
_cell_length_c [8.9714]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Rb3BiO3]
_chemical_formula_sum '[Rb12 Bi4 O12]'
_cell_volume [722.0725]
_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 0.0211 0.0211 0.0211 1
Rb Rb1 4 0.2102 0.2898 0.7102 1
Rb Rb2 4 0.2156 0.7156 0.7844 1
Bi Bi3 4 0.0138 0.9862 0.4862 1
O O4 12 0.0035 0.2151 0.4389 1
] | 3.102 | 0.0 | 0.5562 | 0.0 |
MP | GaCuS2 | data_[Ga3Cu3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.7338]
_cell_length_b [3.7338]
_cell_length_c [17.6921]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [GaCuS2]
_chemical_formula_sum '[Ga3 Cu3 S6]'
_cell_volume [213.6015]
_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
[
Ga Ga0 3 0.0000 0.0000 0.9961 1
Cu Cu1 3 0.0000 0.0000 0.1368 1
S S2 3 0.0000 0.0000 0.2658 1
S S3 3 0.0000 0.0000 0.7543 1
] | 0.184 | 0.175 | 0.1018 | 0.1414 |
MP | NaV5O8 | data_[Na2V10O16]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.4643]
_cell_length_b [3.0578]
_cell_length_c [7.2567]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.2001]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NaV5O8]
_chemical_formula_sum '[Na2 V10 O16]'
_cell_volume [329.5248]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.0000 0.5000 1
V V1 4 0.1537 0.0000 0.9289 1
V V2 4 0.2018 0.0000 0.3321 1
V V3 2 0.0000 0.5000 0.0000 1
O O4 4 0.0756 0.5000 0.8012 1
O O5 4 0.0817 0.0000 0.1240 1
O O6 4 0.1737 0.5000 0.4814 1
O O7 4 0.2306 0.5000 0.1424 1
] | 0.992 | 0.076 | 0.3134 | 0.0752 |
MP | MgV2O5 | data_[Mg4V8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.7248]
_cell_length_b [10.1953]
_cell_length_c [11.2105]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [MgV2O5]
_chemical_formula_sum '[Mg4 V8 O20]'
_cell_volume [425.7233]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.1086 0.7500 1
V V1 8 0.0000 0.2010 0.0979 1
O O2 8 0.0000 0.0411 0.1279 1
O O3 8 0.0000 0.2356 0.5774 1
O O4 4 0.0000 0.3040 0.2500 1
] | 2.308 | 0.042 | 0.4873 | 0.0474 |
MP | PbI2 | data_[Pb2I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [4.6619]
_cell_length_b [4.6619]
_cell_length_c [15.8428]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [PbI2]
_chemical_formula_sum '[Pb2 I4]'
_cell_volume [298.1828]
_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
[
Pb Pb0 2 0.3333 0.6667 0.0000 1
I I1 2 0.0000 0.0000 0.1181 1
I I2 2 0.3333 0.6667 0.3819 1
] | 2.446 | 0.0 | 0.5005 | 0.0 |
MP | CdI2 | data_[Cd6I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.3341]
_cell_length_b [4.3341]
_cell_length_c [44.3141]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CdI2]
_chemical_formula_sum '[Cd6 I12]'
_cell_volume [720.8763]
_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
[
Cd Cd0 3 -0.0000 -0.0000 0.5000 1
Cd Cd1 3 0.0000 0.0000 0.0000 1
I I2 6 0.0000 0.0000 0.2056 1
I I3 6 0.0000 0.0000 0.3723 1
] | 2.366 | 0.001 | 0.4929 | 0.0024 |
MP | TiPbO3 | data_[Ti1Pb1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.8612]
_cell_length_b [3.8612]
_cell_length_c [4.6271]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [TiPbO3]
_chemical_formula_sum '[Ti1 Pb1 O3]'
_cell_volume [68.9848]
_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
[
Ti Ti0 1 0.5000 0.5000 0.5209 1
Pb Pb1 1 0.0000 0.0000 0.9692 1
O O2 2 0.0000 0.5000 0.6267 1
O O3 1 0.5000 0.5000 0.1424 1
] | 1.813 | 0.0 | 0.4337 | 0.0 |
MP | Mg2CdPb | data_[Mg4Cd2Pb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cd 1.6900 1.5500 1.0900
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.2633]
_cell_length_b [12.4223]
_cell_length_c [17.5614]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Mg2CdPb]
_chemical_formula_sum '[Mg4 Cd2 Pb2]'
_cell_volume [2457.1176]
_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 4 0.2489 0.5000 0.5000 1
Cd Cd1 2 0.0000 0.0000 0.0000 1
Pb Pb2 2 0.0000 0.5000 0.5000 1
] | 0.449 | 1.181 | 0.1909 | 0.499 |
MP | ZrSiO4 | data_[Zr4Si4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
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 [4.7862]
_cell_length_b [4.7862]
_cell_length_c [10.6588]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [ZrSiO4]
_chemical_formula_sum '[Zr4 Si4 O16]'
_cell_volume [244.1639]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.0000 0.0000 0.5000 1
Si Si1 4 0.0000 0.0000 0.0000 1
O O2 16 0.1573 0.2416 0.3273 1
] | 4.0 | 0.08 | 0.6178 | 0.0783 |
MP | Y2Zr24O51 | data_[Y2Zr24O51]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.6447]
_cell_length_b [3.6586]
_cell_length_c [69.0458]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Y2Zr24O51]
_chemical_formula_sum '[Y2 Zr24 O51]'
_cell_volume [920.6920]
_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 0.0000 0.5000 0.0599 1
Y Y1 1 0.5000 0.0000 0.0150 1
Zr Zr2 1 0.0000 0.5000 0.1353 1
Zr Zr3 1 0.0000 0.5000 0.2119 1
Zr Zr4 1 0.0000 0.5000 0.2886 1
Zr Zr5 1 0.0000 0.5000 0.3654 1
Zr Zr6 1 0.0000 0.5000 0.4424 1
Zr Zr7 1 0.0000 0.5000 0.5193 1
Zr Zr8 1 0.0000 0.5000 0.5963 1
Zr Zr9 1 0.0000 0.5000 0.6733 1
Zr Zr10 1 0.0000 0.5000 0.7505 1
Zr Zr11 1 0.0000 0.5000 0.8275 1
Zr Zr12 1 0.0000 0.5000 0.9037 1
Zr Zr13 1 0.0000 0.5000 0.9786 1
Zr Zr14 1 0.5000 0.0000 0.0971 1
Zr Zr15 1 0.5000 0.0000 0.1735 1
Zr Zr16 1 0.5000 0.0000 0.2502 1
Zr Zr17 1 0.5000 0.0000 0.3270 1
Zr Zr18 1 0.5000 0.0000 0.4038 1
Zr Zr19 1 0.5000 0.0000 0.4808 1
Zr Zr20 1 0.5000 0.0000 0.5577 1
Zr Zr21 1 0.5000 0.0000 0.6347 1
Zr Zr22 1 0.5000 0.0000 0.7119 1
Zr Zr23 1 0.5000 0.0000 0.7890 1
Zr Zr24 1 0.5000 0.0000 0.8657 1
Zr Zr25 1 0.5000 0.0000 0.9413 1
O O26 1 0.0000 0.0000 0.0746 1
O O27 1 0.0000 0.0000 0.1123 1
O O28 1 0.0000 0.0000 0.1503 1
O O29 1 0.0000 0.0000 0.1886 1
O O30 1 0.0000 0.0000 0.2268 1
O O31 1 0.0000 0.0000 0.2651 1
O O32 1 0.0000 0.0000 0.3035 1
O O33 1 0.0000 0.0000 0.3419 1
O O34 1 0.0000 0.0000 0.3803 1
O O35 1 0.0000 0.0000 0.4187 1
O O36 1 0.0000 0.0000 0.4571 1
O O37 1 0.0000 0.0000 0.4956 1
O O38 1 0.0000 0.0000 0.5341 1
O O39 1 0.0000 0.0000 0.5726 1
O O40 1 0.0000 0.0000 0.6111 1
O O41 1 0.0000 0.0000 0.6497 1
O O42 1 0.0000 0.0000 0.6882 1
O O43 1 0.0000 0.0000 0.7268 1
O O44 1 0.0000 0.0000 0.7654 1
O O45 1 0.0000 0.0000 0.8041 1
O O46 1 0.0000 0.0000 0.8427 1
O O47 1 0.0000 0.0000 0.8815 1
O O48 1 0.0000 0.0000 0.9203 1
O O49 1 0.0000 0.0000 0.9594 1
O O50 1 0.0000 0.0000 0.9981 1
O O51 1 0.5000 0.5000 0.0379 1
O O52 1 0.5000 0.5000 0.0820 1
O O53 1 0.5000 0.5000 0.1203 1
O O54 1 0.5000 0.5000 0.1587 1
O O55 1 0.5000 0.5000 0.1970 1
O O56 1 0.5000 0.5000 0.2354 1
O O57 1 0.5000 0.5000 0.2737 1
O O58 1 0.5000 0.5000 0.3122 1
O O59 1 0.5000 0.5000 0.3506 1
O O60 1 0.5000 0.5000 0.3890 1
O O61 1 0.5000 0.5000 0.4275 1
O O62 1 0.5000 0.5000 0.4660 1
O O63 1 0.5000 0.5000 0.5044 1
O O64 1 0.5000 0.5000 0.5429 1
O O65 1 0.5000 0.5000 0.5814 1
O O66 1 0.5000 0.5000 0.6200 1
O O67 1 0.5000 0.5000 0.6585 1
O O68 1 0.5000 0.5000 0.6971 1
O O69 1 0.5000 0.5000 0.7357 1
O O70 1 0.5000 0.5000 0.7742 1
O O71 1 0.5000 0.5000 0.8124 1
O O72 1 0.5000 0.5000 0.8504 1
O O73 1 0.5000 0.5000 0.8878 1
O O74 1 0.5000 0.5000 0.9245 1
O O75 1 0.5000 0.5000 0.9604 1
O O76 1 0.5000 0.5000 0.9963 1
] | 2.615 | 0.059 | 0.516 | 0.0618 |
MP | BaNb4(FeO7)2 | data_[Ba1Nb4Fe2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Nb 1.6000 1.4500 0.8200
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.5806]
_cell_length_b [6.8242]
_cell_length_c [9.1100]
_cell_angle_alpha [108.9973]
_cell_angle_beta [99.6416]
_cell_angle_gamma [97.9358]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaNb4(FeO7)2]
_chemical_formula_sum '[Ba1 Nb4 Fe2 O14]'
_cell_volume [373.1319]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.0000 0.0000 0.0000 1
Nb Nb1 2 0.2957 0.4969 0.3552 1
Nb Nb2 2 0.4663 0.1674 0.8008 1
Fe Fe3 2 0.3026 0.6402 0.7833 1
O O4 2 0.0110 0.4224 0.2636 1
O O5 2 0.2734 0.9139 0.7486 1
O O6 2 0.3141 0.3763 0.8413 1
O O7 2 0.3271 0.4738 0.5592 1
O O8 2 0.3286 0.7963 0.0178 1
O O9 2 0.3717 0.2818 0.1956 1
O O10 2 0.3802 0.7819 0.3530 1
] | 2.347 | 0.091 | 0.4911 | 0.0864 |
MP | NdBiPd | data_[Nd4Bi4Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Bi 2.0200 1.6000 1.0350
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.8671]
_cell_length_b [6.8671]
_cell_length_c [6.8671]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [NdBiPd]
_chemical_formula_sum '[Nd4 Bi4 Pd4]'
_cell_volume [323.8340]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.0000 0.0000 0.5000 1
Bi Bi1 4 0.0000 0.0000 0.0000 1
Pd Pd2 4 0.2500 0.2500 0.7500 1
] | 0.105 | 0.0 | 0.0668 | 0.0 |
MP | Mn2As2O7 | data_[Mn4As4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.8501]
_cell_length_b [8.9377]
_cell_length_c [4.9028]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.7667]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mn2As2O7]
_chemical_formula_sum '[Mn4 As4 O14]'
_cell_volume [292.7502]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.3080 0.5000 1
As As1 4 0.2317 0.0000 0.9033 1
O O2 8 0.2344 0.1597 0.7124 1
O O3 4 0.1030 0.5000 0.7787 1
O O4 2 0.0000 0.0000 0.0000 1
] | 1.249 | 0.459 | 0.3568 | 0.2795 |
MP | Ba2YF7 | data_[Ba8Y4F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.9892]
_cell_length_b [8.1438]
_cell_length_c [11.3448]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba2YF7]
_chemical_formula_sum '[Ba8 Y4 F28]'
_cell_volume [830.5080]
_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 0.1070 0.2500 0.2574 1
Ba Ba1 4 0.1948 0.7500 0.1055 1
Y Y2 4 0.1862 0.7500 0.4435 1
F F3 8 0.1260 0.5698 0.3080 1
F F4 8 0.2489 0.0749 0.0836 1
F F5 4 0.0431 0.2500 0.4874 1
F F6 4 0.0936 0.2500 0.8660 1
F F7 4 0.1333 0.7500 0.8762 1
] | 6.237 | 0.056 | 0.7289 | 0.0594 |
MP | K3Ta2Cu3S8 | data_[K12Ta8Cu12S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ta 1.5000 1.4500 0.8200
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [23.7821]
_cell_length_b [5.5751]
_cell_length_c [14.4669]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.3891]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K3Ta2Cu3S8]
_chemical_formula_sum '[K12 Ta8 Cu12 S32]'
_cell_volume [1654.5889]
_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 0.1908 0.5381 0.5942 1
K K1 4 0.0000 0.0000 0.0000 1
Ta Ta2 8 0.1262 0.2820 0.7803 1
Cu Cu3 8 0.1234 0.2180 0.2816 1
Cu Cu4 4 0.0000 0.2783 0.7500 1
S S5 8 0.0395 0.4819 0.1609 1
S S6 8 0.0908 0.0487 0.8733 1
S S7 8 0.1571 0.0301 0.6878 1
S S8 8 0.2098 0.5301 0.8903 1
] | 2.313 | 0.0 | 0.4878 | 0.0 |
MP | Gd3AsO7 | data_[Gd6As2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
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 [6.3615]
_cell_length_b [6.4527]
_cell_length_c [7.5018]
_cell_angle_alpha [73.3624]
_cell_angle_beta [89.9370]
_cell_angle_gamma [81.8337]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Gd3AsO7]
_chemical_formula_sum '[Gd6 As2 O14]'
_cell_volume [291.8024]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 2 0.2489 0.5038 0.3766 1
Gd Gd1 2 0.2588 0.4702 0.8794 1
Gd Gd2 2 0.4577 0.0015 0.2529 1
As As3 1 0.0000 0.0000 0.0000 1
As As4 1 0.0000 0.0000 0.5000 1
O O5 2 0.0596 0.6860 0.6066 1
O O6 2 0.0728 0.6983 0.0424 1
O O7 2 0.0860 0.9353 0.2668 1
O O8 2 0.2759 0.0340 0.5232 1
O O9 2 0.2772 0.0538 0.9586 1
O O10 2 0.4328 0.3629 0.1655 1
O O11 2 0.4407 0.3594 0.6526 1
] | 2.387 | 0.053 | 0.4949 | 0.0569 |
MP | Ta3AgO8 | data_[Ta12Ag4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7637]
_cell_length_b [5.2646]
_cell_length_c [15.8457]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9766]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ta3AgO8]
_chemical_formula_sum '[Ta12 Ag4 O32]'
_cell_volume [619.4354]
_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
[
Ta Ta0 4 0.0096 0.7410 0.8346 1
Ta Ta1 4 0.2427 0.7381 0.5837 1
Ta Ta2 4 0.4998 0.2351 0.6651 1
Ag Ag3 4 0.2683 0.2406 0.9220 1
O O4 4 0.0517 0.5753 0.1104 1
O O5 4 0.0590 0.0575 0.7746 1
O O6 4 0.1325 0.6477 0.4651 1
O O7 4 0.2115 0.0906 0.1546 1
O O8 4 0.2724 0.6476 0.8430 1
O O9 4 0.3562 0.0423 0.5586 1
O O10 4 0.4242 0.5958 0.2182 1
O O11 4 0.4756 0.5431 0.5987 1
] | 2.345 | 0.023 | 0.4909 | 0.0295 |
MP | Cd(InSe2)2 | data_[Cd8In16Se32]
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
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [11.5765]
_cell_length_b [11.5765]
_cell_length_c [11.5765]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Cd(InSe2)2]
_chemical_formula_sum '[Cd8 In16 Se32]'
_cell_volume [1551.4311]
_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
[
Cd Cd0 8 0.0000 0.0000 0.0000 1
In In1 16 0.1250 0.1250 0.6250 1
Se Se2 32 0.1155 0.1155 0.3845 1
] | 0.061 | 0.041 | 0.044 | 0.0465 |
MP | Li6VFeP2(CO7)2 | data_[Li6V1Fe1P2C2O14]
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
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.0171]
_cell_length_b [6.5414]
_cell_length_c [8.5390]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.5933]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Li6VFeP2(CO7)2]
_chemical_formula_sum '[Li6 V1 Fe1 P2 C2 O14]'
_cell_volume [278.3857]
_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 0.2692 0.2327 0.7239 1
Li Li1 2 0.7329 0.2746 0.2773 1
Li Li2 1 0.2038 0.5000 0.1053 1
Li Li3 1 0.7960 0.0000 0.8966 1
V V4 1 0.2089 0.0000 0.3261 1
Fe Fe5 1 0.7893 0.5000 0.6701 1
P P6 1 0.2680 0.5000 0.4105 1
P P7 1 0.7310 0.0000 0.5894 1
C C8 1 0.3298 0.0000 0.0361 1
C C9 1 0.6716 0.5000 0.9636 1
O O10 2 0.1595 0.3166 0.3061 1
O O11 2 0.8380 0.1860 0.6932 1
O O12 1 0.0816 0.0000 0.0656 1
O O13 1 0.1699 0.5000 0.5749 1
O O14 1 0.3944 0.0000 0.8936 1
O O15 1 0.4178 0.0000 0.5686 1
O O16 1 0.4879 0.5000 0.8415 1
O O17 1 0.5137 0.0000 0.1578 1
O O18 1 0.5823 0.5000 0.4312 1
O O19 1 0.6036 0.5000 0.1057 1
O O20 1 0.8315 0.0000 0.4259 1
O O21 1 0.9201 0.5000 0.9366 1
] | 2.716 | 0.055 | 0.5248 | 0.0585 |
MP | Na2Mg2P3NO9 | data_[Na8Mg8P12N4O36]
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
P 2.1900 1.0000 0.5500
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [9.3524]
_cell_length_b [9.3524]
_cell_length_c [9.3524]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Na2Mg2P3NO9]
_chemical_formula_sum '[Na8 Mg8 P12 N4 O36]'
_cell_volume [818.0394]
_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 0.0373 0.0373 0.0373 1
Na Na1 4 0.2066 0.2934 0.7066 1
Mg Mg2 4 0.0772 0.9228 0.4228 1
Mg Mg3 4 0.1019 0.6019 0.8981 1
P P4 12 0.0915 0.2604 0.3411 1
N N5 4 0.1994 0.1994 0.1994 1
O O6 12 0.0059 0.1328 0.3994 1
O O7 12 0.0133 0.8691 0.2219 1
O O8 12 0.0490 0.8062 0.8264 1
] | 5.241 | 0.0 | 0.6849 | 0.0 |
MP | Mn(FeO2)2 | data_[Mn8Fe16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [8.6252]
_cell_length_b [8.6252]
_cell_length_c [8.6252]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Mn(FeO2)2]
_chemical_formula_sum '[Mn8 Fe16 O32]'
_cell_volume [641.6699]
_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
[
Mn Mn0 8 0.0000 0.0000 0.5000 1
Fe Fe1 16 0.1250 0.1250 0.1250 1
O O2 32 0.1131 0.1131 0.8869 1
] | 0.998 | 0.0 | 0.3145 | 0.0 |
MP | LiMn3CrO8 | data_[Li3Mn9Cr3O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.8336]
_cell_length_b [5.8336]
_cell_length_c [14.5492]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [LiMn3CrO8]
_chemical_formula_sum '[Li3 Mn9 Cr3 O24]'
_cell_volume [428.7931]
_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 0.1230 1
Mn Mn1 9 0.1679 0.3358 0.3330 1
Cr Cr2 3 0.0000 0.0000 0.5007 1
O O3 9 0.0366 0.5183 0.2587 1
O O4 9 0.1834 0.3669 0.0760 1
O O5 3 0.0000 0.0000 0.2632 1
O O6 3 0.0000 0.0000 0.7351 1
] | 1.201 | 0.058 | 0.3492 | 0.061 |
MP | P4(S2O)3 | data_[P8S12O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.9654]
_cell_length_b [13.0031]
_cell_length_c [7.7243]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5461]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [P4(S2O)3]
_chemical_formula_sum '[P8 S12 O6]'
_cell_volume [677.1760]
_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
[
P P0 4 0.1791 0.6355 0.8218 1
P P1 2 0.1932 0.2500 0.0429 1
P P2 2 0.2929 0.7500 0.1661 1
S S3 4 0.1197 0.1188 0.1816 1
S S4 4 0.2815 0.5273 0.7079 1
S S5 2 0.0120 0.7500 0.2150 1
S S6 2 0.4960 0.2500 0.6244 1
O O7 4 0.2954 0.6526 0.0323 1
O O8 2 0.1990 0.7500 0.7392 1
] | 3.218 | 0.001 | 0.565 | 0.0024 |
MP | P5WO15 | data_[P10W2O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.3329]
_cell_length_b [14.0483]
_cell_length_c [8.7661]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.6581]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [P5WO15]
_chemical_formula_sum '[P10 W2 O30]'
_cell_volume [640.7769]
_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
[
P P0 4 0.0134 0.6424 0.0229 1
P P1 4 0.3600 0.5847 0.3329 1
P P2 2 0.4567 0.2500 0.4684 1
W W3 2 0.5000 0.0000 0.0000 1
O O4 4 0.1285 0.6431 0.2044 1
O O5 4 0.1782 0.5825 0.9391 1
O O6 4 0.2373 0.5223 0.4270 1
O O7 4 0.2701 0.1160 0.0143 1
O O8 4 0.4406 0.1635 0.6059 1
O O9 4 0.4920 0.5303 0.2102 1
O O10 2 0.0356 0.7500 0.9702 1
O O11 2 0.2073 0.2500 0.3565 1
O O12 2 0.2815 0.7500 0.5596 1
] | 0.9 | 0.08 | 0.2961 | 0.0783 |
MP | K4Nb11Al2O20F | data_[K8Nb22Al4O40F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nb 1.6000 1.4500 0.8200
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [8.9077]
_cell_length_b [8.9077]
_cell_length_c [12.8366]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [K4Nb11Al2O20F]
_chemical_formula_sum '[K8 Nb22 Al4 O40 F2]'
_cell_volume [1018.5595]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0000 0.3075 0.5000 1
Nb Nb1 16 0.1614 0.1614 0.1625 1
Nb Nb2 4 0.0000 0.0000 0.3153 1
Nb Nb3 2 0.0000 0.0000 0.0000 1
Al Al4 4 0.0000 0.5000 0.2500 1
O O5 16 0.0000 0.3391 0.1663 1
O O6 16 0.1654 0.1654 0.3252 1
O O7 8 0.1697 0.1697 0.0000 1
F F8 2 0.0000 0.0000 0.5000 1
] | 0.685 | 0.0 | 0.2509 | 0.0 |
MP | NdH3(CO2)3 | data_[Nd3H9C9O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [10.7002]
_cell_length_b [10.7002]
_cell_length_c [4.1224]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [NdH3(CO2)3]
_chemical_formula_sum '[Nd3 H9 C9 O18]'
_cell_volume [408.7548]
_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
[
Nd Nd0 3 0.0000 0.0000 0.8604 1
H H1 9 0.1720 0.3441 0.0670 1
C C2 9 0.0270 0.5135 0.9879 1
O O3 9 0.0848 0.1696 0.3654 1
O O4 9 0.1995 0.3989 0.5462 1
] | 4.182 | 0.113 | 0.6287 | 0.1019 |
MP | Ca4MgSi8(NiO8)3 | data_[Ca8Mg2Si16Ni6O48]
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
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [9.8723]
_cell_length_b [8.9872]
_cell_length_c [10.5903]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9727]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Ca4MgSi8(NiO8)3]
_chemical_formula_sum '[Ca8 Mg2 Si16 Ni6 O48]'
_cell_volume [903.3406]
_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 0.0001 0.7015 0.2491 1
Ca Ca1 2 0.0000 0.2976 0.0000 1
Ca Ca2 2 0.0000 0.2981 0.5000 1
Mg Mg3 2 0.0000 0.9087 0.5000 1
Si Si4 4 0.2137 0.4071 0.7600 1
Si Si5 4 0.2137 0.5930 0.0102 1
Si Si6 4 0.2138 0.5935 0.5100 1
Si Si7 4 0.2138 0.4070 0.2599 1
Ni Ni8 4 0.0001 0.0917 0.2498 1
Ni Ni9 2 0.0000 0.9086 0.0000 1
O O10 4 0.1153 0.9127 0.1968 1
O O11 4 0.1153 0.0872 0.9468 1
O O12 4 0.1155 0.0872 0.4469 1
O O13 4 0.1155 0.9124 0.6965 1
O O14 4 0.1384 0.7505 0.4643 1
O O15 4 0.1393 0.2494 0.2137 1
O O16 4 0.1394 0.7506 0.9640 1
O O17 4 0.1394 0.2495 0.7140 1
O O18 4 0.1490 0.5185 0.1270 1
O O19 4 0.1493 0.4817 0.8772 1
O O20 4 0.1493 0.4817 0.3770 1
O O21 4 0.1494 0.5184 0.6271 1
] | 4.799 | 0.005 | 0.6629 | 0.0088 |
MP | LiNi2(CO4)2 | data_[Li4Ni8C8O32]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.4036]
_cell_length_b [8.5446]
_cell_length_c [11.3955]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.2416]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiNi2(CO4)2]
_chemical_formula_sum '[Li4 Ni8 C8 O32]'
_cell_volume [521.4844]
_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 0.4722 0.0743 0.8323 1
Ni Ni1 4 0.0150 0.2295 0.5926 1
Ni Ni2 4 0.4879 0.7316 0.9084 1
C C3 4 0.0278 0.6249 0.1660 1
C C4 4 0.4825 0.1159 0.3369 1
O O5 4 0.0843 0.5507 0.5085 1
O O6 4 0.1087 0.7186 0.2737 1
O O7 4 0.1228 0.0114 0.6850 1
O O8 4 0.1369 0.1764 0.4601 1
O O9 4 0.3665 0.6700 0.0365 1
O O10 4 0.3927 0.2182 0.2330 1
O O11 4 0.4119 0.0558 0.9893 1
O O12 4 0.4163 0.5254 0.8083 1
] | 0.266 | 0.373 | 0.1329 | 0.2429 |
MP | SeBr | data_[Se8Br8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Se 2.5500 1.1500 1.0133
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7020]
_cell_length_b [15.2411]
_cell_length_c [5.3182]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.5629]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SeBr]
_chemical_formula_sum '[Se8 Br8]'
_cell_volume [621.3492]
_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
[
Se Se0 4 0.2104 0.5513 0.3120 1
Se Se1 4 0.3983 0.6378 0.5456 1
Br Br2 4 0.0546 0.6435 0.9911 1
Br Br3 4 0.3343 0.1399 0.1599 1
] | 1.755 | 0.062 | 0.4267 | 0.0643 |
MP | LiV3OF11 | data_[Li2V6O2F22]
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 [P1]
_cell_length_a [5.2996]
_cell_length_b [5.4503]
_cell_length_c [15.3051]
_cell_angle_alpha [99.9211]
_cell_angle_beta [90.2676]
_cell_angle_gamma [90.3753]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiV3OF11]
_chemical_formula_sum '[Li2 V6 O2 F22]'
_cell_volume [435.4532]
_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 0.1936 0.9689 0.4893 1
Li Li1 1 0.6863 0.5407 0.5048 1
V V2 1 0.4890 0.8420 0.6664 1
V V3 1 0.4997 0.5000 0.9999 1
V V4 1 0.5068 0.1625 0.3253 1
V V5 1 0.9841 0.6292 0.3220 1
V V6 1 0.9967 0.3396 0.6752 1
V V7 1 0.9995 0.9997 0.9996 1
O O8 1 0.4284 0.7909 0.5553 1
O O9 1 0.7885 0.3704 0.3155 1
F F10 1 0.0808 0.2869 0.5551 1
F F11 1 0.0820 0.9607 0.8864 1
F F12 1 0.1034 0.6421 0.2143 1
F F13 1 0.1906 0.6416 0.6940 1
F F14 1 0.2010 0.3078 0.0231 1
F F15 1 0.2161 0.9598 0.3596 1
F F16 1 0.2932 0.4589 0.3529 1
F F17 1 0.2957 0.1559 0.6939 1
F F18 1 0.2988 0.8070 0.0226 1
F F19 1 0.4055 0.1218 0.2147 1
F F20 1 0.4149 0.4585 0.8864 1
F F21 1 0.5664 0.2138 0.4481 1
F F22 1 0.5852 0.5410 0.1134 1
F F23 1 0.5969 0.8683 0.7804 1
F F24 1 0.7007 0.1933 0.9771 1
F F25 1 0.7060 0.8637 0.3071 1
F F26 1 0.7108 0.5206 0.6374 1
F F27 1 0.7991 0.6919 0.9767 1
F F28 1 0.8081 0.0341 0.6456 1
F F29 1 0.9040 0.3757 0.7861 1
F F30 1 0.9181 0.0420 0.1132 1
F F31 1 0.9302 0.7242 0.4506 1
] | 1.456 | 0.04 | 0.3875 | 0.0456 |
MP | LiScSi | data_[Li4Sc4Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sc 1.3600 1.6000 0.8850
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.3192]
_cell_length_b [6.3192]
_cell_length_c [6.3192]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [LiScSi]
_chemical_formula_sum '[Li4 Sc4 Si4]'
_cell_volume [252.3384]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.5000 1
Sc Sc1 4 0.2500 0.2500 0.7500 1
Si Si2 4 0.0000 0.0000 0.0000 1
] | 0.445 | 0.596 | 0.1898 | 0.3314 |
MP | Sr2LiAl | data_[Sr4Li2Al2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [12.7478]
_cell_length_b [13.3645]
_cell_length_c [18.0101]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Sr2LiAl]
_chemical_formula_sum '[Sr4 Li2 Al2]'
_cell_volume [3068.3446]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.2698 0.0000 1
Li Li1 2 0.0000 0.0000 0.0000 1
Al Al2 2 0.0000 0.5000 0.0000 1
] | 0.029 | 1.518 | 0.0246 | 0.5713 |
MP | Be3Si3C4SO12 | data_[Be6Si6C8S2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Si 1.9000 1.1000 0.5400
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 [P-43n]
_cell_length_a [8.0214]
_cell_length_b [8.0214]
_cell_length_c [8.0214]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [218]
_chemical_formula_structural [Be3Si3C4SO12]
_chemical_formula_sum '[Be6 Si6 C8 S2 O24]'
_cell_volume [516.1269]
_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
[
Be Be0 6 0.0000 0.5000 0.2500 1
Si Si1 6 0.0000 0.2500 0.5000 1
C C2 8 0.1695 0.1695 0.1695 1
S S3 2 0.0000 0.0000 0.0000 1
O O4 24 0.1008 0.3638 0.6380 1
] | 1.66 | 1.155 | 0.4148 | 0.4929 |
MP | Sr5B3BrO9 | data_[Sr20B12Br4O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
B 2.0400 0.8500 0.4100
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [10.1348]
_cell_length_b [14.4183]
_cell_length_c [7.6140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [Sr5B3BrO9]
_chemical_formula_sum '[Sr20 B12 Br4 O36]'
_cell_volume [1112.6077]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.1361 0.1303 0.4273 1
Sr Sr1 4 0.0000 0.3634 0.7500 1
Sr Sr2 4 0.0000 0.3638 0.2500 1
Sr Sr3 4 0.2429 0.0000 0.0000 1
B B4 8 0.1981 0.2120 0.0275 1
B B5 4 0.1275 0.5000 0.0000 1
Br Br6 4 0.0000 0.0587 0.7500 1
O O7 8 0.1210 0.1468 0.1134 1
O O8 8 0.1456 0.2985 0.9868 1
O O9 8 0.1696 0.3088 0.4868 1
O O10 8 0.1922 0.4973 0.8395 1
O O11 4 0.0111 0.5000 0.5000 1
] | 3.899 | 0.005 | 0.6115 | 0.0088 |
MP | Li2Cr(PO3)5 | data_[Li4Cr2P10O30]
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 [P2_1/m]
_cell_length_a [5.1604]
_cell_length_b [13.4150]
_cell_length_c [8.9295]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.4664]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li2Cr(PO3)5]
_chemical_formula_sum '[Li4 Cr2 P10 O30]'
_cell_volume [605.8302]
_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 0.0568 0.1179 0.0897 1
Cr Cr1 2 0.5000 0.0000 0.5000 1
P P2 4 0.0024 0.1406 0.5193 1
P P3 4 0.3416 0.0764 0.8139 1
P P4 2 0.4559 0.7500 0.9904 1
O O5 4 0.1369 0.1455 0.6958 1
O O6 4 0.1535 0.0727 0.4318 1
O O7 4 0.1944 0.0311 0.9249 1
O O8 4 0.2909 0.6262 0.4969 1
O O9 4 0.4449 0.6570 0.1073 1
O O10 4 0.4862 0.0091 0.7222 1
O O11 2 0.0528 0.2500 0.4620 1
O O12 2 0.1943 0.7500 0.8822 1
O O13 2 0.2860 0.2500 0.0620 1
] | 3.396 | 0.033 | 0.5779 | 0.0392 |
MP | LiGdS2 | data_[Li3Gd3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Gd 1.2000 1.8000 1.0750
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.9631]
_cell_length_b [3.9631]
_cell_length_c [18.4738]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [LiGdS2]
_chemical_formula_sum '[Li3 Gd3 S6]'
_cell_volume [251.2751]
_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
Gd Gd1 3 0.0000 0.0000 0.0000 1
S S2 6 0.0000 0.0000 0.2497 1
] | 1.653 | 0.058 | 0.4139 | 0.061 |
MP | Mg14ZnFeO16 | data_[Mg14Zn1Fe1O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Zn 1.6500 1.3500 0.8800
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [4.2825]
_cell_length_b [8.5051]
_cell_length_c [8.5615]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [Mg14ZnFeO16]
_chemical_formula_sum '[Mg14 Zn1 Fe1 O16]'
_cell_volume [311.8379]
_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 4 0.0000 0.2500 0.2512 1
Mg Mg1 2 0.5000 0.0000 0.2501 1
Mg Mg2 2 0.5000 0.2497 0.0000 1
Mg Mg3 2 0.5000 0.2504 0.5000 1
Mg Mg4 2 0.5000 0.5000 0.2495 1
Mg Mg5 1 0.0000 0.0000 0.5000 1
Mg Mg6 1 0.0000 0.5000 0.5000 1
Zn Zn7 1 0.0000 0.0000 0.0000 1
Fe Fe8 1 0.0000 0.5000 0.0000 1
O O9 4 0.5000 0.2495 0.2489 1
O O10 2 0.0000 0.0000 0.2535 1
O O11 2 0.0000 0.2493 0.5000 1
O O12 2 0.0000 0.2517 0.0000 1
O O13 2 0.0000 0.5000 0.2567 1
O O14 1 0.5000 0.0000 0.0000 1
O O15 1 0.5000 0.0000 0.5000 1
O O16 1 0.5000 0.5000 0.0000 1
O O17 1 0.5000 0.5000 0.5000 1
] | 2.419 | 0.013 | 0.498 | 0.0188 |
MP | In2Ge2O7 | data_[In16Ge16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [9.8904]
_cell_length_b [9.8904]
_cell_length_c [9.8904]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [In2Ge2O7]
_chemical_formula_sum '[In16 Ge16 O56]'
_cell_volume [967.4650]
_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
[
In In0 16 0.1250 0.1250 0.6250 1
Ge Ge1 16 0.1250 0.1250 0.1250 1
O O2 48 0.0000 0.0000 0.2038 1
O O3 8 0.0000 0.0000 0.5000 1
] | 1.049 | 0.043 | 0.3236 | 0.0483 |
MP | BiF5 | data_[Bi2F10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [6.9161]
_cell_length_b [6.9161]
_cell_length_c [4.3550]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [BiF5]
_chemical_formula_sum '[Bi2 F10]'
_cell_volume [208.3096]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 2 0.0000 0.0000 0.0000 1
F F1 8 0.0936 0.2754 0.0000 1
F F2 2 0.0000 0.0000 0.5000 1
] | 1.814 | 0.0 | 0.4338 | 0.0 |
MP | Ca3Sc3N5 | data_[Ca6Sc6N10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sc 1.3600 1.6000 0.8850
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.1932]
_cell_length_b [7.3814]
_cell_length_c [8.7918]
_cell_angle_alpha [106.1422]
_cell_angle_beta [108.5717]
_cell_angle_gamma [97.3167]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca3Sc3N5]
_chemical_formula_sum '[Ca6 Sc6 N10]'
_cell_volume [355.5246]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.2030 0.5650 0.4108 1
Ca Ca1 2 0.3142 0.1575 0.1116 1
Ca Ca2 2 0.3447 0.3946 0.8020 1
Sc Sc3 2 0.1166 0.6960 0.0404 1
Sc Sc4 2 0.1692 0.8629 0.7224 1
Sc Sc5 2 0.2702 0.0457 0.4324 1
N N6 2 0.0015 0.9231 0.1849 1
N N7 2 0.1344 0.2942 0.5011 1
N N8 2 0.2249 0.4790 0.1355 1
N N9 2 0.3189 0.7354 0.9003 1
N N10 2 0.4197 0.8989 0.6101 1
] | 1.837 | 0.146 | 0.4365 | 0.1236 |
MP | MnBO3 | data_[Mn4B4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.3503]
_cell_length_b [4.5875]
_cell_length_c [5.9208]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.9174]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [MnBO3]
_chemical_formula_sum '[Mn4 B4 O12]'
_cell_volume [190.3951]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.2500 0.2500 0.5000 1
B B1 4 0.0000 0.2655 0.7500 1
O O2 8 0.1498 0.4120 0.7658 1
O O3 4 0.0000 0.0397 0.2500 1
] | 1.331 | 0.02 | 0.3694 | 0.0264 |
MP | Rb2CoB12(H2O3)10 | data_[Rb2Co1B12H20O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Co 1.8800 1.3500 0.7683
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 [7.5770]
_cell_length_b [7.9174]
_cell_length_c [11.1354]
_cell_angle_alpha [107.4168]
_cell_angle_beta [93.5161]
_cell_angle_gamma [92.1437]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Rb2CoB12(H2O3)10]
_chemical_formula_sum '[Rb2 Co1 B12 H20 O30]'
_cell_volume [635.0945]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.2329 0.3640 0.4051 1
Co Co1 1 0.5000 0.0000 0.0000 1
B B2 2 0.0456 0.2473 0.9531 1
B B3 2 0.1501 0.8638 0.5640 1
B B4 2 0.1733 0.9921 0.7977 1
B B5 2 0.3424 0.3023 0.8842 1
B B6 2 0.3838 0.1128 0.6513 1
B B7 2 0.3968 0.4380 0.7128 1
H H8 2 0.1096 0.7116 0.3791 1
H H9 2 0.1146 0.5706 0.9493 1
H H10 2 0.1969 0.0179 0.1247 1
H H11 2 0.2096 0.8148 0.8972 1
H H12 2 0.2292 0.5555 0.1653 1
H H13 2 0.2843 0.7509 0.2483 1
H H14 2 0.3667 0.0175 0.2155 1
H H15 2 0.3676 0.6981 0.7436 1
H H16 2 0.3731 0.9577 0.4080 1
H H17 2 0.4903 0.6474 0.9563 1
O O18 2 0.0407 0.0724 0.8842 1
O O19 2 0.0695 0.7279 0.4647 1
O O20 2 0.0856 0.8827 0.6793 1
O O21 2 0.0867 0.6972 0.9659 1
O O22 2 0.1808 0.3662 0.9482 1
O O23 2 0.1891 0.6551 0.2319 1
O O24 2 0.2861 0.9739 0.5483 1
O O25 2 0.2880 0.8833 0.8564 1
O O26 2 0.2931 0.1372 0.7738 1
O O27 2 0.3213 0.0657 0.1460 1
O O28 2 0.3841 0.2790 0.6195 1
O O29 2 0.3963 0.5896 0.6759 1
O O30 2 0.4128 0.4461 0.8390 1
O O31 2 0.4327 0.9357 0.3274 1
O O32 2 0.4696 0.2502 0.9693 1
] | 3.328 | 0.022 | 0.573 | 0.0285 |
MP | B2S3 | data_[B200S300]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [16.2697]
_cell_length_b [16.2697]
_cell_length_c [30.6381]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [B2S3]
_chemical_formula_sum '[B200 S300]'
_cell_volume [8110.0434]
_cell_formula_units_Z [100]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 16 0.0266 0.3663 0.8209 1
B B1 16 0.0268 0.8678 0.5721 1
B B2 16 0.0528 0.2318 0.7491 1
B B3 16 0.0535 0.7074 0.2140 1
B B4 16 0.0625 0.5659 0.1425 1
B B5 16 0.0668 0.5738 0.2870 1
B B6 16 0.0761 0.2986 0.2835 1
B B7 16 0.0761 0.2924 0.4307 1
B B8 16 0.1001 0.1547 0.3565 1
B B9 16 0.1071 0.1602 0.4995 1
B B10 16 0.1824 0.2592 0.6787 1
B B11 16 0.1866 0.2146 0.1073 1
B B12 8 0.0000 0.0000 0.3564 1
S S13 16 0.0007 0.1525 0.7843 1
S S14 16 0.0037 0.8605 0.9276 1
S S15 16 0.0112 0.3622 0.1758 1
S S16 16 0.0166 0.7265 0.0016 1
S S17 16 0.0209 0.7149 0.8584 1
S S18 16 0.0296 0.7150 0.7122 1
S S19 16 0.0522 0.0761 0.3201 1
S S20 16 0.0527 0.0791 0.4648 1
S S21 16 0.0564 0.0829 0.6084 1
S S22 16 0.1024 0.3111 0.6402 1
S S23 16 0.1099 0.3112 0.7868 1
S S24 16 0.1141 0.2777 0.0727 1
S S25 16 0.1261 0.1385 0.1456 1
S S26 16 0.1302 0.6787 0.5365 1
S S27 16 0.1307 0.1474 0.9983 1
S S28 16 0.1559 0.7351 0.9311 1
S S29 16 0.1635 0.2431 0.4662 1
S S30 16 0.2060 0.2413 0.8920 1
S S31 8 0.0000 0.0000 0.1443 1
S S32 4 0.0000 0.0000 0.0000 1
] | 2.506 | 0.0 | 0.5061 | 0.0 |
MP | Rb2DyCuCl6 | data_[Rb8Dy4Cu4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Dy 1.2200 1.7500 1.1310
Cu 1.9000 1.3500 0.8200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.4112]
_cell_length_b [10.4112]
_cell_length_c [10.4112]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Rb2DyCuCl6]
_chemical_formula_sum '[Rb8 Dy4 Cu4 Cl24]'
_cell_volume [1128.5027]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.2500 0.2500 0.2500 1
Dy Dy1 4 0.0000 0.0000 0.0000 1
Cu Cu2 4 0.0000 0.0000 0.5000 1
Cl Cl3 24 0.0000 0.0000 0.2535 1
] | 2.52 | 0.042 | 0.5074 | 0.0474 |
MP | Li48P16S61 | data_[Li48P16S61]
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 [Pm]
_cell_length_a [12.4887]
_cell_length_b [16.2303]
_cell_length_c [13.0883]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1564]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Li48P16S61]
_chemical_formula_sum '[Li48 P16 S61]'
_cell_volume [2652.9519]
_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 0.0183 0.1386 0.4926 1
Li Li1 2 0.0185 0.3616 0.4923 1
Li Li2 2 0.0546 0.1077 0.8325 1
Li Li3 2 0.0567 0.3912 0.8335 1
Li Li4 2 0.1945 0.1073 0.3324 1
Li Li5 2 0.1953 0.3928 0.3318 1
Li Li6 2 0.2328 0.1380 0.9929 1
Li Li7 2 0.2516 0.3755 0.0013 1
Li Li8 2 0.3055 0.3586 0.6672 1
Li Li9 2 0.3062 0.1404 0.6683 1
Li Li10 2 0.4445 0.3591 0.1669 1
Li Li11 2 0.4588 0.1528 0.1716 1
Li Li12 2 0.5045 0.3764 0.5008 1
Li Li13 2 0.5054 0.1228 0.5003 1
Li Li14 2 0.5543 0.3910 0.8305 1
Li Li15 2 0.5576 0.1055 0.8313 1
Li Li16 2 0.6926 0.1054 0.3317 1
Li Li17 2 0.6930 0.3940 0.3346 1
Li Li18 2 0.7436 0.1231 0.9999 1
Li Li19 2 0.7479 0.3741 0.9986 1
Li Li20 2 0.7924 0.1516 0.6701 1
Li Li21 2 0.7926 0.3478 0.6701 1
Li Li22 2 0.9432 0.3588 0.1682 1
Li Li23 2 0.9435 0.1404 0.1682 1
P P24 2 0.3265 0.2495 0.4112 1
P P25 2 0.4242 0.2485 0.9112 1
P P26 2 0.8247 0.2500 0.4107 1
P P27 2 0.9235 0.2493 0.9097 1
P P28 1 0.0760 0.5000 0.0896 1
P P29 1 0.0782 0.0000 0.0895 1
P P30 1 0.1713 0.0000 0.5897 1
P P31 1 0.1713 0.5000 0.5896 1
P P32 1 0.5628 0.0000 0.0890 1
P P33 1 0.5769 0.5000 0.0895 1
P P34 1 0.6874 0.5000 0.5892 1
P P35 1 0.6875 0.0000 0.5892 1
S S36 2 0.0873 0.2494 0.8983 1
S S37 2 0.1123 0.3935 0.6538 1
S S38 2 0.1124 0.1066 0.6539 1
S S39 2 0.1346 0.3932 0.1537 1
S S40 2 0.1371 0.1066 0.1538 1
S S41 2 0.1616 0.2497 0.3984 1
S S42 2 0.3633 0.2487 0.0609 1
S S43 2 0.3635 0.3547 0.8473 1
S S44 2 0.3648 0.1413 0.8493 1
S S45 2 0.3839 0.1428 0.3461 1
S S46 2 0.3839 0.3559 0.3466 1
S S47 2 0.3862 0.2493 0.5597 1
S S48 2 0.5866 0.2495 0.9004 1
S S49 2 0.6146 0.1055 0.6547 1
S S50 2 0.6148 0.3945 0.6551 1
S S51 2 0.6352 0.3932 0.1537 1
S S52 2 0.6361 0.1054 0.1548 1
S S53 2 0.6626 0.2503 0.3988 1
S S54 2 0.8636 0.2498 0.0582 1
S S55 2 0.8641 0.1430 0.8452 1
S S56 2 0.8657 0.3562 0.8446 1
S S57 2 0.8851 0.3571 0.3491 1
S S58 2 0.8855 0.1432 0.3494 1
S S59 2 0.8865 0.2501 0.5608 1
S S60 1 0.1102 0.0000 0.4404 1
S S61 1 0.1107 0.5000 0.4403 1
S S62 1 0.1370 0.5000 0.9406 1
S S63 1 0.1390 0.0000 0.9405 1
S S64 1 0.3340 0.0000 0.6007 1
S S65 1 0.3341 0.5000 0.6013 1
S S66 1 0.4134 0.5000 0.1006 1
S S67 1 0.6120 0.5000 0.4407 1
S S68 1 0.6131 0.0000 0.4406 1
S S69 1 0.6359 0.5000 0.9401 1
S S70 1 0.6370 0.0000 0.9405 1
S S71 1 0.9133 0.5000 0.1001 1
S S72 1 0.9154 0.0000 0.1002 1
] | 2.296 | 0.019 | 0.4861 | 0.0254 |
MP | NaAl11O17 | data_[Na3Al33O51]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.6526]
_cell_length_b [5.6526]
_cell_length_c [33.9953]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [NaAl11O17]
_chemical_formula_sum '[Na3 Al33 O51]'
_cell_volume [940.6768]
_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 0.1721 1
Al Al1 9 0.0031 0.5015 0.4053 1
Al Al2 9 0.1671 0.3342 0.9284 1
Al Al3 3 0.0000 0.0000 0.0001 1
Al Al4 3 0.0000 0.0000 0.3506 1
Al Al5 3 0.0000 0.0000 0.4501 1
Al Al6 3 0.0000 0.0000 0.5496 1
Al Al7 3 0.0000 0.0000 0.6500 1
O O8 9 0.0081 0.5041 0.9019 1
O O9 9 0.0212 0.5106 0.7003 1
O O10 9 0.1685 0.3371 0.4304 1
O O11 9 0.1763 0.3525 0.6330 1
O O12 3 0.0000 0.0000 0.0967 1
O O13 3 0.0000 0.0000 0.2965 1
O O14 3 0.0000 0.0000 0.4997 1
O O15 3 0.0000 0.0000 0.7035 1
O O16 3 0.0000 0.0000 0.9047 1
] | 4.45 | 0.002 | 0.6441 | 0.0042 |
MP | Sc3NbO7 | data_[Sc6Nb2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [7.7630]
_cell_length_b [5.1059]
_cell_length_c [7.1871]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.3883]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Sc3NbO7]
_chemical_formula_sum '[Sc6 Nb2 O14]'
_cell_volume [252.9443]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 4 0.2450 0.4726 0.3775 1
Sc Sc1 2 0.0000 0.0000 0.0000 1
Nb Nb2 2 0.5000 0.0020 0.7500 1
O O3 4 0.2344 0.2480 0.6682 1
O O4 4 0.2525 0.2375 0.0828 1
O O5 4 0.4570 0.2231 0.4880 1
O O6 2 0.0000 0.2365 0.2500 1
] | 2.155 | 0.173 | 0.4718 | 0.1403 |
MP | LiMnPO4 | data_[Li24Mn24P24O96]
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_5]
_cell_length_a [9.8853]
_cell_length_b [9.8853]
_cell_length_c [22.4821]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [170]
_chemical_formula_structural [LiMnPO4]
_chemical_formula_sum '[Li24 Mn24 P24 O96]'
_cell_volume [1902.6091]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 6 0.1200 0.3039 0.6772 1
Li Li1 6 0.1487 0.8316 0.6788 1
Li Li2 6 0.1798 0.7905 0.3757 1
Li Li3 6 0.3240 0.6548 0.4856 1
Mn Mn4 6 0.0051 0.9625 0.4199 1
Mn Mn5 6 0.0201 0.4821 0.5902 1
Mn Mn6 6 0.0403 0.5069 0.2515 1
Mn Mn7 6 0.0516 0.5528 0.9131 1
P P8 6 0.1200 0.3334 0.8134 1
P P9 6 0.1280 0.7761 0.5070 1
P P10 6 0.1428 0.3125 0.4814 1
P P11 6 0.3106 0.6367 0.6788 1
O O12 6 0.0082 0.1856 0.8499 1
O O13 6 0.0124 0.6786 0.5575 1
O O14 6 0.0174 0.7008 0.8013 1
O O15 6 0.0253 0.1479 0.5075 1
O O16 6 0.0366 0.3221 0.7534 1
O O17 6 0.0600 0.7271 0.1346 1
O O18 6 0.0678 0.1931 0.1649 1
O O19 6 0.0748 0.6787 0.4488 1
O O20 6 0.0782 0.3342 0.4214 1
O O21 6 0.1467 0.6270 0.6779 1
O O22 6 0.1490 0.4843 0.8460 1
O O23 6 0.1686 0.4482 0.5239 1
O O24 6 0.1885 0.4825 0.1909 1
O O25 6 0.2069 0.6468 0.3187 1
O O26 6 0.2070 0.7115 0.9742 1
O O27 6 0.2556 0.6358 0.0744 1
] | 3.141 | 0.061 | 0.5592 | 0.0635 |
MP | ThNb4O12 | data_[Th1Nb4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [5.6047]
_cell_length_b [7.9066]
_cell_length_c [5.5762]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [ThNb4O12]
_chemical_formula_sum '[Th1 Nb4 O12]'
_cell_volume [247.0998]
_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
[
Th Th0 1 0.5000 0.0000 0.7567 1
Nb Nb1 2 0.0000 0.2588 0.7549 1
Nb Nb2 2 0.5000 0.2590 0.2554 1
O O3 4 0.2575 0.2638 0.9916 1
O O4 4 0.2671 0.1976 0.5132 1
O O5 1 0.0000 0.0000 0.8026 1
O O6 1 0.0000 0.5000 0.6796 1
O O7 1 0.5000 0.0000 0.1677 1
O O8 1 0.5000 0.5000 0.3100 1
] | 1.65 | 0.055 | 0.4135 | 0.0585 |
MP | ThSbRh | data_[Th4Sb4Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Sb 2.0500 1.4500 0.8300
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.7292]
_cell_length_b [6.7292]
_cell_length_c [6.7292]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [ThSbRh]
_chemical_formula_sum '[Th4 Sb4 Rh4]'
_cell_volume [304.7104]
_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
[
Th Th0 4 0.0000 0.0000 0.0000 1
Sb Sb1 4 0.0000 0.0000 0.5000 1
Rh Rh2 4 0.2500 0.2500 0.2500 1
] | 0.744 | 0.0 | 0.264 | 0.0 |
MP | Sr2ZnN2 | data_[Sr4Zn2N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Zn 1.6500 1.3500 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.8844]
_cell_length_b [3.8844]
_cell_length_c [12.8907]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Sr2ZnN2]
_chemical_formula_sum '[Sr4 Zn2 N4]'
_cell_volume [194.5013]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.3411 1
Zn Zn1 2 0.0000 0.0000 0.0000 1
N N2 4 0.0000 0.0000 0.1434 1
] | 0.534 | 0.0 | 0.2141 | 0.0 |
MP | Mg2ZnAu | data_[Mg4Zn2Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Zn 1.6500 1.3500 0.8800
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.7428]
_cell_length_b [11.2876]
_cell_length_c [15.9531]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Mg2ZnAu]
_chemical_formula_sum '[Mg4 Zn2 Au2]'
_cell_volume [1934.4882]
_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 4 0.2423 0.5000 0.5000 1
Zn Zn1 2 0.0000 0.0000 0.0000 1
Au Au2 2 0.0000 0.5000 0.5000 1
] | 0.003 | 1.215 | 0.004 | 0.5069 |
MP | Sm3NbSe3O4 | data_[Sm12Nb4Se12O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Nb 1.6000 1.4500 0.8200
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.9498]
_cell_length_b [7.8104]
_cell_length_c [14.9901]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sm3NbSe3O4]
_chemical_formula_sum '[Sm12 Nb4 Se12 O16]'
_cell_volume [813.6739]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 8 0.2135 0.5067 0.6534 1
Sm Sm1 4 0.2167 0.7500 0.4177 1
Nb Nb2 4 0.1750 0.2500 0.4322 1
Se Se3 4 0.0000 0.0000 0.0000 1
Se Se4 4 0.0030 0.7500 0.2284 1
Se Se5 4 0.0507 0.7500 0.7975 1
O O6 8 0.1136 0.0266 0.3861 1
O O7 4 0.1322 0.7500 0.5682 1
O O8 4 0.1423 0.2500 0.5621 1
] | 1.801 | 0.024 | 0.4323 | 0.0305 |
MP | LiYPb2 | data_[Li2Y2Pb4]
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
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.6415]
_cell_length_b [13.1349]
_cell_length_c [18.5775]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [LiYPb2]
_chemical_formula_sum '[Li2 Y2 Pb4]'
_cell_volume [2840.7003]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1
Y Y1 2 0.0000 0.5000 0.5000 1
Pb Pb2 4 0.2424 0.0000 0.0000 1
] | 0.02 | 1.875 | 0.0183 | 0.6361 |
MP | Ho2WO6 | data_[Ho8W4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [7.6823]
_cell_length_b [5.3806]
_cell_length_c [11.4584]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.6355]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Ho2WO6]
_chemical_formula_sum '[Ho8 W4 O24]'
_cell_volume [458.2677]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 4 0.2018 0.1886 0.0782 1
Ho Ho1 2 0.0000 0.2629 0.7500 1
Ho Ho2 2 0.5000 0.3166 0.7500 1
W W3 4 0.2791 0.2534 0.3868 1
O O4 4 0.0618 0.0363 0.3960 1
O O5 4 0.1472 0.4755 0.9311 1
O O6 4 0.2139 0.4641 0.2286 1
O O7 4 0.2908 0.0147 0.7709 1
O O8 4 0.3667 0.1473 0.5495 1
O O9 4 0.4874 0.3633 0.1115 1
] | 3.643 | 0.0 | 0.5949 | 0.0 |
MP | Fe2P2H9NO11 | data_[Fe8P8H36N4O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.9341]
_cell_length_b [9.8068]
_cell_length_c [12.3738]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.8552]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Fe2P2H9NO11]
_chemical_formula_sum '[Fe8 P8 H36 N4 O44]'
_cell_volume [951.8096]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.2079 0.2351 0.3105 1
Fe Fe1 4 0.4862 0.5433 0.3708 1
P P2 4 0.1521 0.5416 0.3542 1
P P3 4 0.3351 0.1806 0.6277 1
H H4 4 0.0002 0.2311 0.9936 1
H H5 4 0.0598 0.6366 0.6421 1
H H6 4 0.1704 0.7231 0.1691 1
H H7 4 0.1710 0.6480 0.8982 1
H H8 4 0.1832 0.6399 0.5885 1
H H9 4 0.3179 0.5847 0.0420 1
H H10 4 0.3314 0.5211 0.8867 1
H H11 4 0.4148 0.0275 0.3133 1
H H12 4 0.4656 0.7043 0.5280 1
N N13 4 0.1055 0.6957 0.6015 1
O O14 4 0.0151 0.6443 0.3198 1
O O15 4 0.0702 0.0995 0.7889 1
O O16 4 0.2058 0.2183 0.6538 1
O O17 4 0.2351 0.1684 0.4722 1
O O18 4 0.2509 0.5935 0.3016 1
O O19 4 0.2755 0.5266 0.5137 1
O O20 4 0.2956 0.6383 0.9649 1
O O21 4 0.3332 0.0523 0.3307 1
O O22 4 0.4172 0.0380 0.6934 1
O O23 4 0.4386 0.1413 0.9396 1
O O24 4 0.4812 0.2141 0.1924 1
] | 2.569 | 0.013 | 0.5119 | 0.0188 |
MP | Y3AgO5 | data_[Y27Ag9O45]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [7.3178]
_cell_length_b [7.3178]
_cell_length_c [27.8677]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Y3AgO5]
_chemical_formula_sum '[Y27 Ag9 O45]'
_cell_volume [1292.3756]
_cell_formula_units_Z [9]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 9 0.0303 0.5152 0.2221 1
Y Y1 9 0.1713 0.8287 0.3286 1
Y Y2 9 0.1812 0.3624 0.1093 1
Ag Ag3 3 0.0000 0.0000 0.1994 1
Ag Ag4 3 0.0000 0.0000 0.7755 1
Ag Ag5 3 0.0000 0.0000 0.9815 1
O O6 9 0.0037 0.5018 0.6848 1
O O7 9 0.0384 0.5192 0.9151 1
O O8 9 0.1718 0.3436 0.4732 1
O O9 3 0.0000 0.0000 0.1180 1
O O10 3 0.0000 0.0000 0.4060 1
O O11 3 0.0000 0.0000 0.5160 1
O O12 3 0.0000 0.0000 0.6148 1
O O13 3 0.0000 0.0000 0.6986 1
O O14 3 0.0000 0.0000 0.8993 1
] | 1.205 | 0.354 | 0.3499 | 0.2343 |
MP | TiCo3O8 | data_[Ti3Co9O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.7535]
_cell_length_b [5.7535]
_cell_length_c [15.3293]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [TiCo3O8]
_chemical_formula_sum '[Ti3 Co9 O24]'
_cell_volume [439.4502]
_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
[
Ti Ti0 3 0.0000 0.0000 0.0000 1
Co Co1 9 0.0000 0.5000 0.0000 1
O O2 18 0.0127 0.5064 0.2712 1
O O3 6 0.0000 0.0000 0.2714 1
] | 1.123 | 0.087 | 0.3364 | 0.0835 |
MP | Bi6Mo2O15 | data_[Bi24Mo8O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7827]
_cell_length_b [5.7457]
_cell_length_c [29.4362]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.0051]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Bi6Mo2O15]
_chemical_formula_sum '[Bi24 Mo8 O60]'
_cell_volume [1470.9589]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 4 0.1873 0.2420 0.2593 1
Bi Bi1 4 0.2350 0.7455 0.1671 1
Bi Bi2 4 0.2910 0.2285 0.5774 1
Bi Bi3 4 0.3654 0.7481 0.4857 1
Bi Bi4 4 0.4276 0.2277 0.8912 1
Bi Bi5 4 0.4610 0.6835 0.2965 1
Mo Mo6 4 0.0365 0.2394 0.9508 1
Mo Mo7 4 0.0870 0.7227 0.3535 1
O O8 4 0.0255 0.0076 0.8129 1
O O9 4 0.0324 0.5354 0.5947 1
O O10 4 0.0843 0.1131 0.6361 1
O O11 4 0.1298 0.6023 0.0354 1
O O12 4 0.1502 0.0946 0.9983 1
O O13 4 0.1679 0.0656 0.4295 1
O O14 4 0.1724 0.5803 0.8162 1
O O15 4 0.2558 0.6347 0.3930 1
O O16 4 0.3059 0.5312 0.2291 1
O O17 4 0.3434 0.0115 0.2274 1
O O18 4 0.3675 0.1632 0.8114 1
O O19 4 0.3911 0.5348 0.1311 1
O O20 4 0.4059 0.0220 0.1347 1
O O21 4 0.4585 0.0235 0.5420 1
O O22 4 0.4704 0.5159 0.5446 1
] | 2.668 | 0.001 | 0.5206 | 0.0024 |
MP | MnCr(PO4)2 | data_[Mn2Cr2P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.8384]
_cell_length_b [5.8852]
_cell_length_c [9.8651]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.7252]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [MnCr(PO4)2]
_chemical_formula_sum '[Mn2 Cr2 P4 O16]'
_cell_volume [280.7840]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.4298 0.2500 0.7783 1
Cr Cr1 2 0.0485 0.2500 0.2754 1
P P2 2 0.1084 0.7500 0.4060 1
P P3 2 0.4045 0.7500 0.9060 1
O O4 4 0.2443 0.5483 0.8318 1
O O5 4 0.2471 0.5430 0.3335 1
O O6 2 0.1683 0.7500 0.5586 1
O O7 2 0.2104 0.2500 0.6177 1
O O8 2 0.2868 0.2500 0.1158 1
O O9 2 0.3445 0.7500 0.0580 1
] | 0.809 | 0.022 | 0.2778 | 0.0285 |
MP | KNaMg2F6 | data_[K4Na4Mg8F24]
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
Mg 1.3100 1.5000 0.8600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.0151]
_cell_length_b [8.0151]
_cell_length_c [8.0151]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [KNaMg2F6]
_chemical_formula_sum '[K4 Na4 Mg8 F24]'
_cell_volume [514.9051]
_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
Na Na1 4 0.0000 0.0000 0.5000 1
Mg Mg2 8 0.2500 0.2500 0.2500 1
F F3 24 0.0000 0.2500 0.2500 1
] | 6.287 | 0.024 | 0.7309 | 0.0305 |
MP | Na3GaSe3 | data_[Na12Ga4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ga 1.8100 1.3000 0.7600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5757]
_cell_length_b [7.3498]
_cell_length_c [15.2783]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.3426]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na3GaSe3]
_chemical_formula_sum '[Na12 Ga4 Se12]'
_cell_volume [741.5465]
_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 0.0595 0.0292 0.2870 1
Na Na1 4 0.2721 0.0035 0.1065 1
Na Na2 4 0.3142 0.5036 0.1047 1
Ga Ga3 4 0.3334 0.6443 0.4179 1
Se Se4 4 0.0494 0.7395 0.9289 1
Se Se5 4 0.3443 0.7486 0.2716 1
Se Se6 4 0.3458 0.1953 0.9265 1
] | 2.084 | 0.0 | 0.4643 | 0.0 |
MP | SmIn2Cl5 | data_[Sm4In8Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
In 1.7800 1.5500 0.9400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.0662]
_cell_length_b [8.7299]
_cell_length_c [8.2049]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SmIn2Cl5]
_chemical_formula_sum '[Sm4 In8 Cl20]'
_cell_volume [935.9029]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.0039 0.2500 0.4261 1
In In1 8 0.1725 0.0056 0.9506 1
Cl Cl2 8 0.0742 0.5429 0.3392 1
Cl Cl3 4 0.0085 0.2500 0.0873 1
Cl Cl4 4 0.1771 0.2500 0.6161 1
Cl Cl5 4 0.1996 0.7500 0.6590 1
] | 2.811 | 0.0 | 0.5329 | 0.0 |
MP | Ba2CuSi2O7 | data_[Ba4Cu2Si4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-42_1m]
_cell_length_a [8.4173]
_cell_length_b [8.4173]
_cell_length_c [5.3582]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [113]
_chemical_formula_structural [Ba2CuSi2O7]
_chemical_formula_sum '[Ba4 Cu2 Si4 O14]'
_cell_volume [379.6342]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.1672 0.3328 0.4908 1
Si Si1 4 0.1341 0.6341 0.9755 1
Cu Cu2 2 0.0000 0.0000 0.0000 1
O O3 8 0.0789 0.8022 0.8438 1
O O4 4 0.1340 0.6340 0.2773 1
O O5 2 0.0000 0.5000 0.8697 1
] | 0.183 | 0.036 | 0.1014 | 0.042 |
MP | Cs2Si2Se5 | data_[Cs16Si16Se40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Si 1.9000 1.1000 0.5400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.8247]
_cell_length_b [16.9059]
_cell_length_c [9.9109]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.2735]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cs2Si2Se5]
_chemical_formula_sum '[Cs16 Si16 Se40]'
_cell_volume [2754.5727]
_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 0.1292 0.4201 0.6224 1
Cs Cs1 8 0.1553 0.1322 0.8703 1
Si Si2 8 0.0631 0.2950 0.1161 1
Si Si3 8 0.0967 0.1371 0.3861 1
Se Se4 8 0.0353 0.2182 0.5258 1
Se Se5 8 0.1185 0.3711 0.9799 1
Se Se6 8 0.1620 0.2176 0.2519 1
Se Se7 8 0.1889 0.0652 0.5229 1
Se Se8 4 0.0000 0.0568 0.2500 1
Se Se9 4 0.0000 0.3778 0.2500 1
] | 2.515 | 0.0 | 0.5069 | 0.0 |
MP | Ba2La3Si3O12F | data_[Ba8La12Si12O48F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
La 1.1000 1.9500 1.1720
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [10.0103]
_cell_length_b [10.0132]
_cell_length_c [14.9074]
_cell_angle_alpha [89.9214]
_cell_angle_beta [89.9889]
_cell_angle_gamma [60.3380]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ba2La3Si3O12F]
_chemical_formula_sum '[Ba8 La12 Si12 O48 F4]'
_cell_volume [1298.4328]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.0164 0.2366 0.1256 1
Ba Ba1 1 0.2528 0.9836 0.3757 1
Ba Ba2 1 0.3318 0.3322 0.5017 1
Ba Ba3 1 0.3330 0.3339 0.7482 1
Ba Ba4 1 0.6658 0.6681 0.5001 1
Ba Ba5 1 0.6673 0.6661 0.7502 1
Ba Ba6 1 0.6697 0.6652 0.9986 1
Ba Ba7 1 0.7445 0.0173 0.1251 1
La La8 1 0.0066 0.2535 0.6229 1
La La9 1 0.2525 0.7414 0.6251 1
La La10 1 0.2548 0.7382 0.1260 1
La La11 1 0.2596 0.9930 0.8759 1
La La12 1 0.3294 0.3280 0.2526 1
La La13 1 0.3340 0.3313 0.0008 1
La La14 1 0.6701 0.6652 0.2473 1
La La15 1 0.7418 0.0081 0.6239 1
La La16 1 0.7422 0.2640 0.3731 1
La La17 1 0.7444 0.2620 0.8766 1
La La18 1 0.9916 0.7496 0.3726 1
La La19 1 0.9922 0.7468 0.8779 1
Si Si20 1 0.0281 0.3705 0.3729 1
Si Si21 1 0.0342 0.3580 0.8745 1
Si Si22 1 0.3585 0.6106 0.8776 1
Si Si23 1 0.3676 0.6022 0.3695 1
Si Si24 1 0.3869 0.9728 0.6288 1
Si Si25 1 0.4008 0.9659 0.1243 1
Si Si26 1 0.6071 0.0342 0.3725 1
Si Si27 1 0.6087 0.0334 0.8741 1
Si Si28 1 0.6218 0.4021 0.1266 1
Si Si29 1 0.6393 0.3850 0.6252 1
Si Si30 1 0.9735 0.6290 0.1274 1
Si Si31 1 0.9745 0.6407 0.6251 1
O O32 1 0.0723 0.2685 0.4661 1
O O33 1 0.0937 0.2450 0.7854 1
O O34 1 0.1078 0.2576 0.2867 1
O O35 1 0.1113 0.4720 0.8795 1
O O36 1 0.1114 0.4794 0.3724 1
O O37 1 0.1132 0.2405 0.9602 1
O O38 1 0.1628 0.5463 0.6246 1
O O39 1 0.1632 0.5066 0.1255 1
O O40 1 0.2406 0.6650 0.7904 1
O O41 1 0.2464 0.6530 0.9676 1
O O42 1 0.2479 0.6549 0.2825 1
O O43 1 0.2533 0.6676 0.4581 1
O O44 1 0.2928 0.1605 0.6250 1
O O45 1 0.3351 0.9056 0.2069 1
O O46 1 0.3364 0.9186 0.0337 1
O O47 1 0.3384 0.9084 0.7188 1
O O48 1 0.3402 0.8967 0.5451 1
O O49 1 0.3442 0.1537 0.1244 1
O O50 1 0.4189 0.1232 0.3677 1
O O51 1 0.4189 0.1098 0.8791 1
O O52 1 0.4581 0.6990 0.8765 1
O O53 1 0.4646 0.4116 0.3686 1
O O54 1 0.4677 0.4204 0.8807 1
O O55 1 0.4908 0.6649 0.3628 1
O O56 1 0.4917 0.3443 0.1255 1
O O57 1 0.5218 0.5728 0.6258 1
O O58 1 0.5279 0.5927 0.1306 1
O O59 1 0.5444 0.2912 0.6246 1
O O60 1 0.5750 0.9044 0.6270 1
O O61 1 0.5886 0.8684 0.1323 1
O O62 1 0.6473 0.1134 0.9595 1
O O63 1 0.6576 0.1102 0.2902 1
O O64 1 0.6624 0.0945 0.7853 1
O O65 1 0.6671 0.0827 0.4643 1
O O66 1 0.6868 0.8446 0.3643 1
O O67 1 0.7004 0.8457 0.8765 1
O O68 1 0.7300 0.3410 0.0362 1
O O69 1 0.7306 0.3472 0.2173 1
O O70 1 0.7540 0.3374 0.5363 1
O O71 1 0.7555 0.3359 0.7134 1
O O72 1 0.8391 0.4761 0.3637 1
O O73 1 0.8462 0.4544 0.8766 1
O O74 1 0.8734 0.5399 0.1331 1
O O75 1 0.9025 0.5236 0.6258 1
O O76 1 0.9082 0.7558 0.5360 1
O O77 1 0.9087 0.7562 0.7134 1
O O78 1 0.9239 0.7381 0.2184 1
O O79 1 0.9274 0.7360 0.0356 1
F F80 1 0.0008 1.0000 0.6247 1
F F81 1 0.0238 0.9718 0.1259 1
F F82 1 0.9752 0.0037 0.3727 1
F F83 1 0.9984 0.0005 0.8781 1
] | 4.109 | 0.0 | 0.6244 | 0.0 |
MP | Li4V3P8O29 | data_[Li8V6P16O58]
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 [P1]
_cell_length_a [9.7763]
_cell_length_b [9.7836]
_cell_length_c [13.9305]
_cell_angle_alpha [90.0895]
_cell_angle_beta [90.0814]
_cell_angle_gamma [119.9539]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4V3P8O29]
_chemical_formula_sum '[Li8 V6 P16 O58]'
_cell_volume [1154.4392]
_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 0.0907 0.7718 0.4407 1
Li Li1 1 0.0955 0.3241 0.9395 1
Li Li2 1 0.3224 0.0952 0.5584 1
Li Li3 1 0.3229 0.2255 0.0591 1
Li Li4 1 0.6776 0.9041 0.4408 1
Li Li5 1 0.6806 0.7690 0.9398 1
Li Li6 1 0.7702 0.0931 0.0606 1
Li Li7 1 0.9105 0.2294 0.5594 1
V V8 1 0.0003 0.4368 0.7517 1
V V9 1 0.4269 0.9951 0.7549 1
V V10 1 0.4321 0.4366 0.2568 1
V V11 1 0.5661 0.9989 0.2485 1
V V12 1 0.5715 0.5655 0.7444 1
V V13 1 0.9952 0.5661 0.2443 1
P P14 1 0.0862 0.7688 0.6567 1
P P15 1 0.0882 0.3169 0.1594 1
P P16 1 0.2288 0.3151 0.6571 1
P P17 1 0.2296 0.9140 0.1574 1
P P18 1 0.3187 0.2327 0.8418 1
P P19 1 0.3194 0.0874 0.3420 1
P P20 1 0.3317 0.6692 0.3733 1
P P21 1 0.3377 0.6652 0.8731 1
P P22 1 0.6628 0.3312 0.1269 1
P P23 1 0.6637 0.3267 0.6268 1
P P24 1 0.6803 0.9124 0.6589 1
P P25 1 0.6818 0.7675 0.1550 1
P P26 1 0.7698 0.0882 0.8422 1
P P27 1 0.7723 0.6869 0.3414 1
P P28 1 0.9124 0.2312 0.3435 1
P P29 1 0.9163 0.6877 0.8441 1
O O30 1 0.0000 0.2418 0.0683 1
O O31 1 0.0008 0.2081 0.2507 1
O O32 1 0.0110 0.7676 0.5645 1
O O33 1 0.0831 0.3379 0.6595 1
O O34 1 0.0855 0.7433 0.1651 1
O O35 1 0.0968 0.4784 0.1763 1
O O36 1 0.1002 0.6219 0.6763 1
O O37 1 0.1821 0.6690 0.3308 1
O O38 1 0.1879 0.5141 0.8337 1
O O39 1 0.2044 0.2106 0.7535 1
O O40 1 0.2052 0.9947 0.2532 1
O O41 1 0.2354 0.0052 0.0719 1
O O42 1 0.2414 0.2329 0.5718 1
O O43 1 0.2417 0.0032 0.4326 1
O O44 1 0.2437 0.2428 0.9333 1
O O45 1 0.2557 0.3383 0.1599 1
O O46 1 0.2568 0.9191 0.6643 1
O O47 1 0.3311 0.6646 0.4797 1
O O48 1 0.3314 0.5177 0.3269 1
O O49 1 0.3355 0.8147 0.8265 1
O O50 1 0.3404 0.2559 0.3340 1
O O51 1 0.3420 0.6717 0.9795 1
O O52 1 0.3425 0.0880 0.8365 1
O O53 1 0.3815 0.9043 0.1748 1
O O54 1 0.3818 0.4768 0.6772 1
O O55 1 0.4780 0.3846 0.8235 1
O O56 1 0.4792 0.0990 0.3246 1
O O57 1 0.4855 0.8130 0.3328 1
O O58 1 0.4900 0.6715 0.8303 1
O O59 1 0.5107 0.1811 0.6699 1
O O60 1 0.5139 0.3312 0.1690 1
O O61 1 0.5218 0.9062 0.6773 1
O O62 1 0.5220 0.6165 0.1794 1
O O63 1 0.6184 0.0973 0.8230 1
O O64 1 0.6187 0.5232 0.3244 1
O O65 1 0.6573 0.7443 0.6634 1
O O66 1 0.6577 0.3291 0.5205 1
O O67 1 0.6629 0.9158 0.1601 1
O O68 1 0.6647 0.4784 0.6737 1
O O69 1 0.6678 0.3354 0.0204 1
O O70 1 0.6737 0.1864 0.1665 1
O O71 1 0.7434 0.6609 0.8360 1
O O72 1 0.7445 0.0836 0.3385 1
O O73 1 0.7510 0.7564 0.0635 1
O O74 1 0.7557 0.9984 0.9323 1
O O75 1 0.7570 0.9992 0.5684 1
O O76 1 0.7618 0.7684 0.4280 1
O O77 1 0.7931 0.0010 0.7501 1
O O78 1 0.7947 0.7887 0.2456 1
O O79 1 0.8120 0.3257 0.6669 1
O O80 1 0.8141 0.4824 0.1735 1
O O81 1 0.9048 0.5238 0.8237 1
O O82 1 0.9056 0.3832 0.3205 1
O O83 1 0.9170 0.6614 0.3396 1
O O84 1 0.9175 0.2534 0.8422 1
O O85 1 0.9941 0.2403 0.4346 1
O O86 1 0.9956 0.7893 0.7468 1
O O87 1 0.9998 0.7684 0.9318 1
] | 0.98 | 0.054 | 0.3112 | 0.0577 |
MP | MnCd4S5 | data_[Mn4Cd16S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Cd 1.6900 1.5500 1.0900
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [7.2038]
_cell_length_b [20.7897]
_cell_length_c [6.7643]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0421]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [MnCd4S5]
_chemical_formula_sum '[Mn4 Cd16 S20]'
_cell_volume [1013.0529]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.3660 0.7013 0.3761 1
Cd Cd1 4 0.0313 0.1014 0.8741 1
Cd Cd2 4 0.0356 0.2986 0.8727 1
Cd Cd3 4 0.3664 0.1027 0.3780 1
Cd Cd4 2 0.0333 0.5000 0.8763 1
Cd Cd5 2 0.3693 0.5000 0.3774 1
S S6 4 0.0250 0.1050 0.4939 1
S S7 4 0.0424 0.2950 0.4908 1
S S8 4 0.3661 0.7003 0.0171 1
S S9 4 0.3667 0.1008 0.9976 1
S S10 2 0.0308 0.5000 0.4978 1
S S11 2 0.3683 0.5000 0.9979 1
] | 0.61 | 0.003 | 0.2332 | 0.0058 |
MP | Cs6K3AlSb4 | data_[Cs12K6Al2Sb8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
K 0.8200 2.2000 1.5200
Al 1.6100 1.2500 0.6750
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [11.1758]
_cell_length_b [11.1758]
_cell_length_c [11.7178]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Cs6K3AlSb4]
_chemical_formula_sum '[Cs12 K6 Al2 Sb8]'
_cell_volume [1267.4483]
_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 12 0.2089 0.4178 0.5435 1
K K1 6 0.1195 0.2391 0.2500 1
Al Al2 2 0.3333 0.6667 0.2500 1
Sb Sb3 6 0.0556 0.5278 0.2500 1
Sb Sb4 2 0.0000 0.0000 0.0000 1
] | 0.654 | 0.0 | 0.2437 | 0.0 |
MP | Ho4RuBr5 | data_[Ho32Ru8Br40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Ru 2.2000 1.3000 0.6610
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P4_2/nnm]
_cell_length_a [11.8291]
_cell_length_b [11.8291]
_cell_length_c [17.1883]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [134]
_chemical_formula_structural [Ho4RuBr5]
_chemical_formula_sum '[Ho32 Ru8 Br40]'
_cell_volume [2405.1298]
_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
[
Ho Ho0 16 0.1162 0.3278 0.4235 1
Ho Ho1 8 0.1131 0.1131 0.2733 1
Ho Ho2 8 0.1312 0.1312 0.5928 1
Ru Ru3 8 0.1021 0.1021 0.4303 1
Br Br4 16 0.0992 0.3766 0.9121 1
Br Br5 8 0.1252 0.1252 0.7705 1
Br Br6 8 0.1327 0.3673 0.2500 1
Br Br7 8 0.1412 0.1412 0.0895 1
] | 0.251 | 0.0 | 0.1275 | 0.0 |
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