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 | RbGaO2 | data_[Rb8Ga8O16]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [8.4437]
_cell_length_b [8.4437]
_cell_length_c [8.4437]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [RbGaO2]
_chemical_formula_sum '[Rb8 Ga8 O16]'
_cell_volume [602.0005]
_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 8 0.0000 0.0000 0.5000 1
Ga Ga1 8 0.0000 0.0000 0.0000 1
O O2 16 0.1250 0.1250 0.1250 1
] | 2.465 | 0.0 | 0.5023 | 0.0 |
MP | TaVO4 | data_[Ta8V8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
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 [9.1572]
_cell_length_b [6.6380]
_cell_length_c [9.1569]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.3226]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TaVO4]
_chemical_formula_sum '[Ta8 V8 O32]'
_cell_volume [554.2090]
_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
[
Ta Ta0 4 0.2490 0.0000 0.7508 1
Ta Ta1 2 0.0000 0.0000 0.5000 1
Ta Ta2 2 0.0000 0.5000 0.0000 1
V V3 4 0.1203 0.5000 0.6207 1
V V4 4 0.1267 0.0000 0.1266 1
O O5 8 0.2457 0.2984 0.7468 1
O O6 4 0.0000 0.2015 0.0000 1
O O7 4 0.0000 0.2974 0.5000 1
O O8 4 0.0258 0.0000 0.7207 1
O O9 4 0.0316 0.5000 0.2212 1
O O10 4 0.2203 0.0000 0.5298 1
O O11 4 0.2218 0.5000 0.0274 1
] | 1.248 | 0.038 | 0.3567 | 0.0438 |
MP | LiVCrP2(O4F)2 | data_[Li4V4Cr4P8O32F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1646]
_cell_length_b [7.3292]
_cell_length_c [19.5079]
_cell_angle_alpha [86.2979]
_cell_angle_beta [89.5518]
_cell_angle_gamma [73.9339]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiVCrP2(O4F)2]
_chemical_formula_sum '[Li4 V4 Cr4 P8 O32 F8]'
_cell_volume [708.0610]
_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 1 0.0336 0.7092 0.8908 1
Li Li1 1 0.2835 0.4602 0.6414 1
Li Li2 1 0.5321 0.2116 0.3918 1
Li Li3 1 0.9689 0.2889 0.1103 1
V V4 1 0.2497 0.7556 0.7489 1
V V5 1 0.4993 0.5057 0.4990 1
V V6 1 0.7494 0.2499 0.2504 1
V V7 1 0.9999 0.9998 0.0003 1
Cr Cr8 1 0.1297 0.8720 0.3747 1
Cr Cr9 1 0.3688 0.6287 0.1261 1
Cr Cr10 1 0.6303 0.3720 0.8749 1
Cr Cr11 1 0.8784 0.1228 0.6248 1
P P12 1 0.0892 0.2284 0.4717 1
P P13 1 0.1553 0.5200 0.2801 1
P P14 1 0.3437 0.9806 0.2201 1
P P15 1 0.4099 0.2745 0.0278 1
P P16 1 0.5893 0.7259 0.9725 1
P P17 1 0.6561 0.0229 0.7792 1
P P18 1 0.8399 0.4784 0.7216 1
P P19 1 0.9062 0.7728 0.5292 1
O O20 1 0.0117 0.6271 0.7135 1
O O21 1 0.0281 0.6690 0.3300 1
O O22 1 0.0550 0.0989 0.1950 1
O O23 1 0.1091 0.1520 0.5464 1
O O24 1 0.1480 0.5948 0.2051 1
O O25 1 0.1954 0.6524 0.5534 1
O O26 1 0.2319 0.0830 0.4201 1
O O27 1 0.2444 0.1213 0.0341 1
O O28 1 0.2612 0.3772 0.4635 1
O O29 1 0.2663 0.4157 0.0803 1
O O30 1 0.2919 0.8239 0.9491 1
O O31 1 0.3498 0.9058 0.2947 1
O O32 1 0.3887 0.3604 0.9541 1
O O33 1 0.4443 0.4014 0.3047 1
O O34 1 0.4713 0.8313 0.1698 1
O O35 1 0.4832 0.8737 0.7827 1
O O36 1 0.5229 0.1247 0.2151 1
O O37 1 0.5277 0.1676 0.8307 1
O O38 1 0.5426 0.5743 0.6984 1
O O39 1 0.6094 0.6408 0.0458 1
O O40 1 0.6466 0.1064 0.7055 1
O O41 1 0.7076 0.1762 0.0505 1
O O42 1 0.7331 0.6235 0.5328 1
O O43 1 0.7332 0.5841 0.9197 1
O O44 1 0.7560 0.8784 0.9654 1
O O45 1 0.7773 0.9178 0.5805 1
O O46 1 0.7920 0.3244 0.4484 1
O O47 1 0.8606 0.4012 0.7963 1
O O48 1 0.8977 0.8555 0.4555 1
O O49 1 0.9453 0.9023 0.8034 1
O O50 1 0.9769 0.3753 0.2845 1
O O51 1 0.9822 0.3332 0.6700 1
F F52 1 0.0625 0.8199 0.0791 1
F F53 1 0.1856 0.9327 0.6699 1
F F54 1 0.3147 0.5700 0.8312 1
F F55 1 0.4370 0.6826 0.4197 1
F F56 1 0.5627 0.3199 0.5814 1
F F57 1 0.6848 0.4326 0.1682 1
F F58 1 0.8123 0.0677 0.3320 1
F F59 1 0.9356 0.1802 0.9208 1
] | 1.013 | 0.007 | 0.3172 | 0.0115 |
MP | Tl3SbS4 | data_[Tl6Sb2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4454]
_cell_length_b [6.7276]
_cell_length_c [12.1631]
_cell_angle_alpha [95.1252]
_cell_angle_beta [98.5123]
_cell_angle_gamma [105.5882]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Tl3SbS4]
_chemical_formula_sum '[Tl6 Sb2 S8]'
_cell_volume [497.7896]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 2 0.0372 0.5686 0.2904 1
Tl Tl1 2 0.2715 0.2525 0.0216 1
Tl Tl2 2 0.3000 0.2438 0.4766 1
Sb Sb3 2 0.4173 0.9886 0.7494 1
S S4 2 0.2154 0.0256 0.2312 1
S S5 2 0.2287 0.8181 0.5671 1
S S6 2 0.2600 0.8106 0.8903 1
S S7 2 0.4196 0.3412 0.7670 1
] | 1.552 | 0.0 | 0.4007 | 0.0 |
MP | CsBO2 | data_[Cs18B18O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [13.8353]
_cell_length_b [13.8353]
_cell_length_c [8.5841]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [CsBO2]
_chemical_formula_sum '[Cs18 B18 O36]'
_cell_volume [1423.0027]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 18 0.0000 0.4412 0.7500 1
B B1 18 0.0000 0.1054 0.7500 1
O O2 18 0.0000 0.1007 0.2500 1
O O3 18 0.0000 0.2014 0.7500 1
] | 3.846 | 0.0 | 0.6081 | 0.0 |
MP | Mg3MoN4 | data_[Mg6Mo2N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Mo 2.1600 1.4500 0.7750
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [6.7762]
_cell_length_b [5.8595]
_cell_length_c [5.2900]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Mg3MoN4]
_chemical_formula_sum '[Mg6 Mo2 N8]'
_cell_volume [210.0389]
_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 0.2477 0.8308 0.3573 1
Mg Mg1 2 0.0000 0.6607 0.8582 1
Mo Mo2 2 0.0000 0.3291 0.3494 1
N N3 4 0.2311 0.1770 0.4570 1
N N4 2 0.0000 0.3264 0.9972 1
N N5 2 0.0000 0.6355 0.4564 1
] | 2.964 | 0.0 | 0.5454 | 0.0 |
MP | CaFeClO2 | data_[Ca4Fe4Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Fe 1.8300 1.4000 0.8525
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.1868]
_cell_length_b [3.8792]
_cell_length_c [8.8322]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.2103]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaFeClO2]
_chemical_formula_sum '[Ca4 Fe4 Cl4 O8]'
_cell_volume [338.3378]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.1076 0.5000 0.7920 1
Fe Fe1 4 0.1392 0.0000 0.5020 1
Cl Cl2 4 0.1654 0.5000 0.1230 1
O O3 4 0.0242 0.0000 0.6618 1
O O4 4 0.1853 0.5000 0.5577 1
] | 0.634 | 0.0 | 0.239 | 0.0 |
MP | CaGaGeH | data_[Ca1Ga1Ge1H1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ga 1.8100 1.3000 0.7600
Ge 2.0100 1.2500 0.7700
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.1529]
_cell_length_b [4.1529]
_cell_length_c [4.7988]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [CaGaGeH]
_chemical_formula_sum '[Ca1 Ga1 Ge1 H1]'
_cell_volume [71.6754]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.3333 0.6667 0.0000 1
Ga Ga1 1 0.0000 0.0000 0.5651 1
Ge Ge2 1 0.6667 0.3333 0.4244 1
H H3 1 0.0000 0.0000 0.9293 1
] | 0.436 | 0.0 | 0.1872 | 0.0 |
MP | Al2P2H8C2NO8F | data_[Al8P8H32C8N4O32F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.5439]
_cell_length_b [12.8909]
_cell_length_c [8.6896]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.9550]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Al2P2H8C2NO8F]
_chemical_formula_sum '[Al8 P8 H32 C8 N4 O32 F4]'
_cell_volume [984.4175]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.1283 0.6173 0.1807 1
Al Al1 4 0.4348 0.5984 0.9095 1
P P2 4 0.2171 0.0495 0.4811 1
P P3 4 0.2936 0.7126 0.5452 1
H H4 4 0.0597 0.1885 0.0623 1
H H5 4 0.0923 0.1344 0.8892 1
H H6 4 0.1170 0.0557 0.0679 1
H H7 4 0.3094 0.2418 0.0897 1
H H8 4 0.3251 0.0256 0.9895 1
H H9 4 0.3370 0.1431 0.2272 1
H H10 4 0.3727 0.1422 0.9080 1
H H11 4 0.4965 0.0932 0.1081 1
C C12 4 0.1281 0.1340 0.0252 1
C C13 4 0.3787 0.1018 0.0207 1
N N14 4 0.2925 0.1620 0.1015 1
O O15 4 0.0706 0.1120 0.3800 1
O O16 4 0.1720 0.7205 0.0759 1
O O17 4 0.1955 0.0020 0.6359 1
O O18 4 0.2055 0.6389 0.3973 1
O O19 4 0.2425 0.5370 0.8727 1
O O20 4 0.3493 0.1299 0.5388 1
O O21 4 0.3800 0.6442 0.6960 1
O O22 4 0.4057 0.7198 0.0031 1
F F23 4 0.4904 0.0377 0.3696 1
] | 5.549 | 0.053 | 0.6993 | 0.0569 |
MP | Na3As | data_[Na12As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.1743]
_cell_length_b [7.1743]
_cell_length_c [7.1743]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Na3As]
_chemical_formula_sum '[Na12 As4]'
_cell_volume [369.2685]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.2500 0.2500 0.2500 1
Na Na1 4 0.0000 0.0000 0.5000 1
As As2 4 0.0000 0.0000 0.0000 1
] | 0.117 | 0.043 | 0.0725 | 0.0483 |
MP | NdP5O14 | data_[Nd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.9143]
_cell_length_b [9.1775]
_cell_length_c [13.1811]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2956]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NdP5O14]
_chemical_formula_sum '[Nd4 P20 O56]'
_cell_volume [1078.3446]
_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 0.2760 0.1883 0.4992 1
P P1 4 0.0040 0.0017 0.6750 1
P P2 4 0.2317 0.5492 0.6636 1
P P3 4 0.2427 0.5467 0.3356 1
P P4 4 0.3153 0.7467 1.0000 1
P P5 4 0.4950 0.5032 0.7971 1
O O6 4 0.0796 0.1204 0.6180 1
O O7 4 0.0819 0.1155 0.3773 1
O O8 4 0.0995 0.5814 0.7393 1
O O9 4 0.1255 0.5804 0.2489 1
O O10 4 0.2119 0.6842 0.5907 1
O O11 4 0.2210 0.6872 0.4031 1
O O12 4 0.2252 0.0940 0.8886 1
O O13 4 0.2313 0.0952 0.1143 1
O O14 4 0.2864 0.5872 0.0002 1
O O15 4 0.3796 0.5920 0.7237 1
O O16 4 0.4014 0.5770 0.2873 1
O O17 4 0.4125 0.1145 0.3505 1
O O18 4 0.4147 0.1154 0.6488 1
O O19 4 0.4693 0.6899 0.5032 1
] | 5.596 | 0.0 | 0.7014 | 0.0 |
MP | MnCoB2O5 | data_[Mn2Co2B4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Co 1.8800 1.3500 0.7683
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.2566]
_cell_length_b [6.2598]
_cell_length_c [9.5157]
_cell_angle_alpha [104.3874]
_cell_angle_beta [90.3301]
_cell_angle_gamma [91.3075]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MnCoB2O5]
_chemical_formula_sum '[Mn2 Co2 B4 O10]'
_cell_volume [187.8362]
_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 0.2529 0.7844 0.6377 1
Co Co1 2 0.2352 0.3728 0.0993 1
B B2 2 0.3179 0.3195 0.6528 1
B B3 2 0.3279 0.8796 0.1660 1
O O4 2 0.2132 0.0912 0.1783 1
O O5 2 0.2430 0.2805 0.5084 1
O O6 2 0.2613 0.6967 0.0528 1
O O7 2 0.2751 0.5226 0.7486 1
O O8 2 0.4572 0.1416 0.7063 1
] | 2.522 | 0.12 | 0.5076 | 0.1067 |
MP | Tl2CdTe4 | data_[Tl4Cd2Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Cd 1.6900 1.5500 1.0900
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [6.4234]
_cell_length_b [6.4234]
_cell_length_c [13.0046]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Tl2CdTe4]
_chemical_formula_sum '[Tl4 Cd2 Te8]'
_cell_volume [536.5719]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 2 0.0000 0.0000 0.0000 1
Tl Tl1 2 0.0000 0.5000 0.7500 1
Cd Cd2 2 0.0000 0.0000 0.5000 1
Te Te3 8 0.2157 0.2785 0.3623 1
] | 0.079 | 0.086 | 0.0537 | 0.0827 |
MP | Fe3(OF2)2 | data_[Fe6O4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.7578]
_cell_length_b [9.4778]
_cell_length_c [4.7891]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1824]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Fe3(OF2)2]
_chemical_formula_sum '[Fe6 O4 F8]'
_cell_volume [215.9121]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.5313 0.3232 0.5082 1
Fe Fe1 2 0.9751 0.1745 0.0109 1
Fe Fe2 1 0.5204 0.0000 0.4702 1
Fe Fe3 1 0.9822 0.5000 0.9676 1
O O4 2 0.6818 0.1665 0.3132 1
O O5 2 0.8037 0.3435 0.7983 1
F F6 2 0.2100 0.3503 0.2089 1
F F7 2 0.3022 0.1650 0.6966 1
F F8 1 0.1948 0.0000 0.2019 1
F F9 1 0.3106 0.5000 0.6886 1
F F10 1 0.6972 0.5000 0.3030 1
F F11 1 0.7864 0.0000 0.7969 1
] | 1.271 | 0.092 | 0.3603 | 0.0871 |
MP | Ti2Cr3Sb3O16 | data_[Ti4Cr6Sb6O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Cr 1.6600 1.4000 0.9400
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.5495]
_cell_length_b [6.1112]
_cell_length_c [9.1062]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4312]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ti2Cr3Sb3O16]
_chemical_formula_sum '[Ti4 Cr6 Sb6 O32]'
_cell_volume [587.0598]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.1496 0.5000 0.4764 1
Ti Ti1 2 0.3223 0.0000 0.0057 1
Cr Cr2 4 0.0847 0.2521 0.2090 1
Cr Cr3 2 0.1715 0.0000 0.7100 1
Sb Sb4 4 0.4190 0.2481 0.7124 1
Sb Sb5 2 0.3330 0.5000 0.2107 1
O O6 4 0.0824 0.2542 0.6003 1
O O7 4 0.2372 0.2884 0.3443 1
O O8 4 0.2657 0.2130 0.8386 1
O O9 4 0.4118 0.2434 0.0983 1
O O10 2 0.0036 0.0000 0.8201 1
O O11 2 0.0227 0.5000 0.3390 1
O O12 2 0.1685 0.5000 0.1012 1
O O13 2 0.1722 0.0000 0.1000 1
O O14 2 0.3357 0.5000 0.6016 1
O O15 2 0.3358 0.0000 0.5941 1
O O16 2 0.4835 0.0000 0.8404 1
O O17 2 0.4997 0.5000 0.3109 1
] | 1.736 | 0.115 | 0.4244 | 0.1033 |
MP | PbI6 | data_[Pb2I12]
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 [Cmmm]
_cell_length_a [12.4127]
_cell_length_b [21.4181]
_cell_length_c [53.1328]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [PbI6]
_chemical_formula_sum '[Pb2 I12]'
_cell_volume [14125.7386]
_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 0.0000 0.0000 0.0000 1
I I1 8 0.1288 0.1260 0.0000 1
I I2 4 0.0000 0.0000 0.2500 1
] | 0.113 | 0.481 | 0.0707 | 0.2883 |
MP | V(PO3)3 | data_[V4P12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.4267]
_cell_length_b [9.4312]
_cell_length_c [9.6767]
_cell_angle_alpha [109.3349]
_cell_angle_beta [104.3373]
_cell_angle_gamma [108.8479]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [V(PO3)3]
_chemical_formula_sum '[V4 P12 O36]'
_cell_volume [705.0918]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.1003 0.3003 0.2101 1
V V1 2 0.2552 0.7746 0.7244 1
P P2 2 0.0001 0.6095 0.3503 1
P P3 2 0.0619 0.7967 0.1678 1
P P4 2 0.1883 0.0956 0.9217 1
P P5 2 0.3028 0.4337 0.5950 1
P P6 2 0.4273 0.6663 0.3035 1
P P7 2 0.4843 0.8437 0.0995 1
O O8 2 0.0092 0.6284 0.1968 1
O O9 2 0.0351 0.7244 0.9925 1
O O10 2 0.0366 0.5735 0.6860 1
O O11 2 0.0964 0.1659 0.8216 1
O O12 2 0.1228 0.9051 0.8150 1
O O13 2 0.1457 0.7379 0.5008 1
O O14 2 0.1549 0.3592 0.6450 1
O O15 2 0.1770 0.1393 0.0811 1
O O16 2 0.2168 0.9337 0.2904 1
O O17 2 0.2492 0.3289 0.4188 1
O O18 2 0.2679 0.5118 0.2441 1
O O19 2 0.3529 0.6192 0.6519 1
O O20 2 0.3582 0.8098 0.9476 1
O O21 2 0.3706 0.1934 0.9440 1
O O22 2 0.4068 0.6970 0.1423 1
O O23 2 0.4364 0.4087 0.7045 1
O O24 2 0.4389 0.9846 0.7638 1
O O25 2 0.4850 0.8162 0.4507 1
] | 1.955 | 0.072 | 0.4501 | 0.0722 |
MP | VP2(NO4)2 | data_[V2P4N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4bm]
_cell_length_a [8.4951]
_cell_length_b [8.4951]
_cell_length_c [5.2751]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [100]
_chemical_formula_structural [VP2(NO4)2]
_chemical_formula_sum '[V2 P4 N4 O16]'
_cell_volume [380.6862]
_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 0.2896 1
P P1 4 0.1313 0.3687 0.2647 1
N N2 4 0.2343 0.7343 0.8927 1
O O3 8 0.0654 0.2220 0.3813 1
O O4 4 0.1578 0.3422 0.9564 1
O O5 2 0.0000 0.0000 0.9848 1
O O6 2 0.0000 0.5000 0.2472 1
] | 1.595 | 0.617 | 0.4064 | 0.3388 |
MP | Ba3Al3P5 | data_[Ba54Al54P90]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [14.7190]
_cell_length_b [14.7190]
_cell_length_c [29.2426]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Ba3Al3P5]
_chemical_formula_sum '[Ba54 Al54 P90]'
_cell_volume [5486.5757]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 36 0.0224 0.4727 0.8263 1
Ba Ba1 12 0.0000 0.0000 0.3990 1
Ba Ba2 6 0.0000 0.0000 0.2500 1
Al Al3 36 0.0309 0.4760 0.5484 1
Al Al4 18 0.0000 0.2704 0.7500 1
P P5 36 0.0416 0.2268 0.4300 1
P P6 36 0.0636 0.2021 0.8115 1
P P7 18 0.0000 0.3655 0.2500 1
] | 1.466 | 0.0 | 0.3889 | 0.0 |
MP | BH6N | data_[B2H12N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [5.4165]
_cell_length_b [4.9410]
_cell_length_c [5.0230]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [BH6N]
_chemical_formula_sum '[B2 H12 N2]'
_cell_volume [134.4311]
_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
[
B B0 2 0.0000 0.1789 0.9923 1
H H1 4 0.1533 0.1524 0.3965 1
H H2 4 0.1858 0.2801 0.8970 1
H H3 2 0.0000 0.4371 0.3484 1
H H4 2 0.0000 0.9330 0.9561 1
N N5 2 0.0000 0.2341 0.3052 1
] | 6.106 | 0.053 | 0.7235 | 0.0569 |
MP | Zn3Bi3N5 | data_[Zn6Bi6N10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Bi 2.0200 1.6000 1.0350
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.3208]
_cell_length_b [6.4032]
_cell_length_c [9.4971]
_cell_angle_alpha [80.2250]
_cell_angle_beta [87.0407]
_cell_angle_gamma [86.8688]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Zn3Bi3N5]
_chemical_formula_sum '[Zn6 Bi6 N10]'
_cell_volume [377.8842]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.0956 0.9476 0.7186 1
Zn Zn1 2 0.1151 0.3173 0.4853 1
Zn Zn2 2 0.2976 0.8986 0.0443 1
Bi Bi3 2 0.1236 0.4560 0.8400 1
Bi Bi4 2 0.3841 0.8032 0.4221 1
Bi Bi5 2 0.3867 0.3080 0.1654 1
N N6 2 0.1516 0.5513 0.6039 1
N N7 2 0.2135 0.9956 0.2299 1
N N8 2 0.2628 0.7653 0.8701 1
N N9 2 0.2831 0.0591 0.5495 1
N N10 2 0.3824 0.2389 0.9446 1
] | 0.425 | 0.297 | 0.184 | 0.2073 |
MP | LiMn4(PO4)3 | data_[Li4Mn16P12O48]
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 [Pnma]
_cell_length_a [6.4971]
_cell_length_b [14.6640]
_cell_length_c [10.0093]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiMn4(PO4)3]
_chemical_formula_sum '[Li4 Mn16 P12 O48]'
_cell_volume [953.6218]
_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 0.0677 0.7500 0.7621 1
Mn Mn1 8 0.1464 0.0978 0.0589 1
Mn Mn2 8 0.1564 0.1068 0.6606 1
P P3 8 0.1495 0.0720 0.3667 1
P P4 4 0.0081 0.7500 0.0928 1
O O5 8 0.0298 0.6007 0.5394 1
O O6 8 0.0858 0.1607 0.8509 1
O O7 8 0.0994 0.5145 0.2813 1
O O8 8 0.1708 0.5515 0.9687 1
O O9 8 0.2061 0.1484 0.2675 1
O O10 4 0.0479 0.2500 0.0579 1
O O11 4 0.2445 0.7500 0.1162 1
] | 3.366 | 0.029 | 0.5758 | 0.0354 |
MP | AsCS2N2OF5 | data_[As4C4S8N8O4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.2318]
_cell_length_b [10.8134]
_cell_length_c [9.9885]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.5332]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AsCS2N2OF5]
_chemical_formula_sum '[As4 C4 S8 N8 O4 F20]'
_cell_volume [781.1292]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
As As0 4 0.3231 0.6238 0.6175 1
C C1 4 0.0054 0.6749 0.3246 1
S S2 4 0.0714 0.5659 0.2243 1
S S3 4 0.2549 0.1787 0.4357 1
N N4 4 0.1123 0.0801 0.4379 1
N N5 4 0.1574 0.2279 0.2641 1
O O6 4 0.0992 0.7039 0.4668 1
F F7 4 0.2154 0.6204 0.7339 1
F F8 4 0.2224 0.0218 0.0397 1
F F9 4 0.4062 0.7267 0.1820 1
F F10 4 0.4115 0.6307 0.4870 1
F F11 4 0.4758 0.0545 0.7405 1
] | 2.831 | 0.19 | 0.5345 | 0.1503 |
MP | NaPN2 | data_[Na4P4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
P 2.1900 1.0000 0.5500
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [4.9948]
_cell_length_b [4.9948]
_cell_length_c [7.0749]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [NaPN2]
_chemical_formula_sum '[Na4 P4 N8]'
_cell_volume [176.5061]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.5000 1
P P1 4 0.0000 0.0000 0.0000 1
N N2 8 0.1241 0.7500 0.1250 1
] | 4.681 | 0.0 | 0.6567 | 0.0 |
MP | Cs3InCl6 | data_[Cs12In4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
In 1.7800 1.5500 0.9400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.6310]
_cell_length_b [11.6310]
_cell_length_c [11.6310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs3InCl6]
_chemical_formula_sum '[Cs12 In4 Cl24]'
_cell_volume [1573.4411]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Cs Cs1 4 0.0000 0.0000 0.5000 1
In In2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2192 1
] | 3.711 | 0.021 | 0.5994 | 0.0275 |
MP | BaH4O3 | data_[Ba2H8O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.4648]
_cell_length_b [4.2244]
_cell_length_c [7.2161]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.2235]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaH4O3]
_chemical_formula_sum '[Ba2 H8 O6]'
_cell_volume [184.9201]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.1461 0.7500 0.2808 1
H H1 4 0.3161 0.0609 0.6605 1
H H2 2 0.2275 0.7500 0.8353 1
H H3 2 0.3467 0.2500 0.0564 1
O O4 2 0.1718 0.7500 0.6914 1
O O5 2 0.2015 0.2500 0.0677 1
O O6 2 0.3864 0.2500 0.6189 1
] | 3.929 | 0.003 | 0.6134 | 0.0058 |
MP | BaNb2O6 | data_[Ba2Nb4O12]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [10.7276]
_cell_length_b [3.9793]
_cell_length_c [6.2350]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [BaNb2O6]
_chemical_formula_sum '[Ba2 Nb4 O12]'
_cell_volume [266.1587]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.2500 0.5000 0.6877 1
Nb Nb1 4 0.0782 0.0000 0.2151 1
O O2 4 0.0869 0.5000 0.2212 1
O O3 4 0.1071 0.0000 0.8954 1
O O4 2 0.0000 0.0000 0.5000 1
O O5 2 0.2500 0.0000 0.3439 1
] | 1.786 | 0.037 | 0.4305 | 0.0429 |
MP | KU6F25 | data_[K2U12F50]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
U 1.3800 1.7500 0.9913
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [8.1871]
_cell_length_b [8.1871]
_cell_length_c [16.6115]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [KU6F25]
_chemical_formula_sum '[K2 U12 F50]'
_cell_volume [964.2665]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.3333 0.6667 0.7500 1
U U1 12 0.1667 0.3334 0.1130 1
F F2 12 0.0000 0.3211 0.0000 1
F F3 12 0.0291 0.5145 0.1452 1
F F4 12 0.1370 0.2740 0.6612 1
F F5 6 0.1888 0.3777 0.2500 1
F F6 4 0.0000 0.0000 0.0735 1
F F7 4 0.3333 0.6667 0.0681 1
] | 0.007 | 0.01 | 0.0079 | 0.0152 |
MP | Co5Te4Cl4O11 | data_[Co10Te8Cl8O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Te 2.1000 1.4000 1.2933
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.5170]
_cell_length_b [10.3516]
_cell_length_c [10.4208]
_cell_angle_alpha [110.5269]
_cell_angle_beta [97.8738]
_cell_angle_gamma [97.2388]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Co5Te4Cl4O11]
_chemical_formula_sum '[Co10 Te8 Cl8 O22]'
_cell_volume [837.1620]
_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
[
Co Co0 2 0.3638 0.9221 0.8141 1
Co Co1 2 0.3945 0.7010 0.9993 1
Co Co2 2 0.4005 0.5485 0.2396 1
Co Co3 2 0.4080 0.3432 0.4303 1
Co Co4 2 0.4147 0.1191 0.5988 1
Te Te5 2 0.2145 0.5585 0.6707 1
Te Te6 2 0.2235 0.7898 0.4576 1
Te Te7 2 0.2595 0.3234 0.8791 1
Te Te8 2 0.2834 0.9969 0.2155 1
Cl Cl9 2 0.1810 0.6565 0.1259 1
Cl Cl10 2 0.1821 0.2018 0.5136 1
Cl Cl11 2 0.1831 0.0467 0.9304 1
Cl Cl12 2 0.1979 0.4003 0.2900 1
O O13 2 0.1561 0.6659 0.5510 1
O O14 2 0.2715 0.4983 0.8528 1
O O15 2 0.2990 0.9476 0.6281 1
O O16 2 0.3005 0.7319 0.8234 1
O O17 2 0.3662 0.9544 0.3802 1
O O18 2 0.4025 0.3931 0.0553 1
O O19 2 0.4193 0.5153 0.6174 1
O O20 2 0.4239 0.7196 0.4302 1
O O21 2 0.4270 0.1697 0.2765 1
O O22 2 0.4329 0.9180 0.1034 1
O O23 2 0.4443 0.2800 0.7967 1
] | 1.801 | 0.0 | 0.4323 | 0.0 |
MP | Na4SnTe4 | data_[Na16Sn4Te16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sn 1.9600 1.4500 0.8300
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [8.7465]
_cell_length_b [8.8915]
_cell_length_c [15.4102]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Na4SnTe4]
_chemical_formula_sum '[Na16 Sn4 Te16]'
_cell_volume [1198.4425]
_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 0.0144 0.4601 0.9161 1
Na Na1 4 0.1192 0.8569 0.1286 1
Na Na2 4 0.1247 0.7314 0.3665 1
Na Na3 4 0.1672 0.8693 0.8664 1
Sn Sn4 4 0.2210 0.5692 0.6266 1
Te Te5 4 0.0151 0.1519 0.7617 1
Te Te6 4 0.0154 0.5391 0.2089 1
Te Te7 4 0.1451 0.3376 0.5115 1
Te Te8 4 0.1871 0.1802 0.0308 1
] | 1.02 | 0.0 | 0.3185 | 0.0 |
MP | Cs2InBiCl6 | data_[Cs8In4Bi4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
In 1.7800 1.5500 0.9400
Bi 2.0200 1.6000 1.0350
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.4766]
_cell_length_b [11.4766]
_cell_length_c [11.4766]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2InBiCl6]
_chemical_formula_sum '[Cs8 In4 Bi4 Cl24]'
_cell_volume [1511.5933]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
In In1 4 0.0000 0.0000 0.5000 1
Bi Bi2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2380 1
] | 1.761 | 0.024 | 0.4274 | 0.0305 |
MP | WSCl4 | data_[W2S2Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7087]
_cell_length_b [7.9466]
_cell_length_c [8.0722]
_cell_angle_alpha [101.2427]
_cell_angle_beta [94.1364]
_cell_angle_gamma [93.2626]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [WSCl4]
_chemical_formula_sum '[W2 S2 Cl8]'
_cell_volume [419.8725]
_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
[
W W0 2 0.1416 0.2127 0.7601 1
S S1 2 0.3203 0.2709 0.9918 1
Cl Cl2 2 0.0189 0.4695 0.7271 1
Cl Cl3 2 0.1674 0.9210 0.6708 1
Cl Cl4 2 0.1705 0.8583 0.1613 1
Cl Cl5 2 0.3611 0.2536 0.5635 1
] | 1.95 | 0.004 | 0.4496 | 0.0073 |
MP | Li4Mn3Nb2Cr3O16 | data_[Li8Mn6Nb4Cr6O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Nb 1.6000 1.4500 0.8200
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.4535]
_cell_length_b [5.9281]
_cell_length_c [9.7697]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.4798]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Mn3Nb2Cr3O16]
_chemical_formula_sum '[Li8 Mn6 Nb4 Cr6 O32]'
_cell_volume [604.8567]
_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 0.0022 0.0000 0.0094 1
Li Li1 2 0.1675 0.5000 0.5995 1
Li Li2 2 0.3391 0.0000 0.0943 1
Li Li3 2 0.4975 0.5000 0.5094 1
Mn Mn4 4 0.0843 0.2541 0.2850 1
Mn Mn5 2 0.1691 0.0000 0.7871 1
Nb Nb6 2 0.1795 0.5000 0.0067 1
Nb Nb7 2 0.3328 0.0000 0.5110 1
Cr Cr8 4 0.4153 0.2454 0.7845 1
Cr Cr9 2 0.3296 0.5000 0.2849 1
O O10 4 0.0805 0.2546 0.9118 1
O O11 4 0.2496 0.2809 0.1503 1
O O12 4 0.2603 0.2250 0.6557 1
O O13 4 0.4057 0.2513 0.4115 1
O O14 2 0.0033 0.0000 0.6953 1
O O15 2 0.0223 0.5000 0.1613 1
O O16 2 0.1595 0.0000 0.4063 1
O O17 2 0.1669 0.5000 0.3854 1
O O18 2 0.3307 0.0000 0.8867 1
O O19 2 0.3356 0.5000 0.8993 1
O O20 2 0.4800 0.0000 0.6612 1
O O21 2 0.4974 0.5000 0.1962 1
] | 0.722 | 0.086 | 0.2592 | 0.0827 |
MP | Dy12Ge5S28 | data_[Dy12Ge5S28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.8919]
_cell_length_b [11.4180]
_cell_length_c [11.4243]
_cell_angle_alpha [97.0565]
_cell_angle_beta [115.6502]
_cell_angle_gamma [115.6595]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Dy12Ge5S28]
_chemical_formula_sum '[Dy12 Ge5 S28]'
_cell_volume [968.9964]
_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
[
Dy Dy0 1 0.0609 0.9334 0.2977 1
Dy Dy1 1 0.0829 0.3180 0.4486 1
Dy Dy2 1 0.0986 0.7540 0.9786 1
Dy Dy3 1 0.4018 0.7475 0.5254 1
Dy Dy4 1 0.4150 0.1799 0.0526 1
Dy Dy5 1 0.4329 0.5666 0.2001 1
Dy Dy6 1 0.5825 0.8057 0.9254 1
Dy Dy7 1 0.5859 0.4638 0.8094 1
Dy Dy8 1 0.6307 0.2664 0.4991 1
Dy Dy9 1 0.8721 0.2351 0.9963 1
Dy Dy10 1 0.9186 0.0370 0.6938 1
Dy Dy11 1 0.9218 0.6974 0.5754 1
Ge Ge12 1 0.1674 0.5010 0.8334 1
Ge Ge13 1 0.2364 0.2367 0.2369 1
Ge Ge14 1 0.4114 0.0811 0.7470 1
Ge Ge15 1 0.6660 0.9988 0.3332 1
Ge Ge16 1 0.9171 0.5806 0.2486 1
S S17 1 0.0296 0.5467 0.4482 1
S S18 1 0.0827 0.9143 0.8221 1
S S19 1 0.0904 0.5059 0.9913 1
S S20 1 0.1608 0.2448 0.0022 1
S S21 1 0.1624 0.7357 0.2583 1
S S22 1 0.1850 0.4238 0.2738 1
S S23 1 0.2156 0.6990 0.7982 1
S S24 1 0.2238 0.8899 0.5571 1
S S25 1 0.2864 0.0433 0.2025 1
S S26 1 0.3046 0.2093 0.7845 1
S S27 1 0.3169 0.2293 0.4663 1
S S28 1 0.4021 0.5674 0.6609 1
S S29 1 0.4402 0.5393 0.9582 1
S S30 1 0.4749 0.8139 0.1364 1
S S31 1 0.5339 0.0457 0.9466 1
S S32 1 0.5410 0.3926 0.3038 1
S S33 1 0.5882 0.0069 0.4893 1
S S34 1 0.6466 0.2435 0.7501 1
S S35 1 0.6503 0.7440 0.4845 1
S S36 1 0.6927 0.9519 0.7831 1
S S37 1 0.7141 0.1990 0.2979 1
S S38 1 0.7233 0.3900 0.0564 1
S S39 1 0.7907 0.5317 0.6970 1
S S40 1 0.8030 0.6989 0.2949 1
S S41 1 0.8312 0.7379 0.9999 1
S S42 1 0.9227 0.0814 0.1651 1
S S43 1 0.9418 0.0409 0.4553 1
S S44 1 0.9759 0.3032 0.6477 1
] | 0.973 | 0.021 | 0.3099 | 0.0275 |
MP | LiCuPO4 | data_[Li4Cu4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.7737]
_cell_length_b [6.1163]
_cell_length_c [9.2342]
_cell_angle_alpha [76.3965]
_cell_angle_beta [79.3672]
_cell_angle_gamma [78.1009]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiCuPO4]
_chemical_formula_sum '[Li4 Cu4 P4 O16]'
_cell_volume [306.9493]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.1732 0.4726 0.7568 1
Li Li1 2 0.3339 0.6347 0.1088 1
Cu Cu2 2 0.2220 0.8440 0.4109 1
Cu Cu3 2 0.3062 0.9433 0.7782 1
P P4 2 0.1848 0.1652 0.0863 1
P P5 2 0.3229 0.2952 0.4599 1
O O6 2 0.0802 0.7142 0.8740 1
O O7 2 0.1501 0.1539 0.4286 1
O O8 2 0.2197 0.9194 0.1849 1
O O9 2 0.2255 0.5430 0.3881 1
O O10 2 0.2273 0.1511 0.9176 1
O O11 2 0.3291 0.2574 0.6307 1
O O12 2 0.3644 0.3080 0.1073 1
O O13 2 0.4084 0.7731 0.6115 1
] | 0.323 | 0.076 | 0.1524 | 0.0752 |
MP | SmFeP | data_[Sm2Fe2P2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.8239]
_cell_length_b [3.8239]
_cell_length_c [7.4274]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [SmFeP]
_chemical_formula_sum '[Sm2 Fe2 P2]'
_cell_volume [108.6059]
_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
[
Sm Sm0 2 0.0000 0.5000 0.3113 1
Fe Fe1 2 0.0000 0.0000 0.0000 1
P P2 2 0.0000 0.5000 0.8406 1
] | 0.099 | 0.091 | 0.0639 | 0.0864 |
MP | Pb2IOF | data_[Pb8I4O4F4]
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
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmme]
_cell_length_a [6.0056]
_cell_length_b [13.7739]
_cell_length_c [6.0286]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [67]
_chemical_formula_structural [Pb2IOF]
_chemical_formula_sum '[Pb8 I4 O4 F4]'
_cell_volume [498.6843]
_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
[
Pb Pb0 8 0.0000 0.0925 0.7809 1
I I1 4 0.0000 0.2500 0.2413 1
O O2 4 0.2500 0.0000 0.0000 1
F F3 4 0.2500 0.0000 0.5000 1
] | 2.248 | 0.0 | 0.4813 | 0.0 |
MP | Bi4O5 | data_[Bi16O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [11.1473]
_cell_length_b [10.9515]
_cell_length_c [5.6850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.4902]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Bi4O5]
_chemical_formula_sum '[Bi16 O20]'
_cell_volume [686.4232]
_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 0.0765 0.3643 0.7025 1
Bi Bi1 4 0.1335 0.1025 0.2413 1
Bi Bi2 4 0.3643 0.4023 0.2983 1
Bi Bi3 4 0.3700 0.1711 0.7550 1
O O4 4 0.0002 0.0221 0.5303 1
O O5 4 0.0024 0.2384 0.9997 1
O O6 4 0.0129 0.4728 0.3564 1
O O7 4 0.2304 0.0615 0.9441 1
O O8 4 0.2805 0.4161 0.6393 1
] | 0.558 | 0.15 | 0.2203 | 0.1261 |
MP | Cr3(CuO6)2 | data_[Cr12Cu8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [12.2454]
_cell_length_b [8.9776]
_cell_length_c [8.8779]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Cr3(CuO6)2]
_chemical_formula_sum '[Cr12 Cu8 O48]'
_cell_volume [975.9921]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 8 0.1448 0.1001 0.8942 1
Cr Cr1 4 0.0000 0.4619 0.2500 1
Cu Cu2 8 0.1221 0.2502 0.5295 1
O O3 8 0.0167 0.1447 0.9346 1
O O4 8 0.0685 0.4334 0.6289 1
O O5 8 0.0919 0.3544 0.3373 1
O O6 8 0.1634 0.0851 0.3945 1
O O7 8 0.1772 0.1595 0.7230 1
O O8 8 0.2254 0.1759 0.0248 1
] | 0.13 | 0.076 | 0.0786 | 0.0752 |
MP | Li4Mn3CrO8 | data_[Li8Mn6Cr2O16]
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 [C2/m]
_cell_length_a [10.6355]
_cell_length_b [5.8229]
_cell_length_c [5.8762]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.7606]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li4Mn3CrO8]
_chemical_formula_sum '[Li8 Mn6 Cr2 O16]'
_cell_volume [306.0248]
_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 0.2500 0.2500 0.5000 1
Li Li1 2 0.0000 0.0000 0.0000 1
Li Li2 2 0.0000 0.5000 0.0000 1
Mn Mn3 4 0.2500 0.2500 0.0000 1
Mn Mn4 2 0.0000 0.5000 0.5000 1
Cr Cr5 2 0.0000 0.0000 0.5000 1
O O6 8 0.0025 0.2573 0.2703 1
O O7 4 0.2306 0.0000 0.7485 1
O O8 4 0.2430 0.0000 0.2156 1
] | 0.958 | 0.044 | 0.3071 | 0.0492 |
MP | Rb2Cr2As2O9 | data_[Rb8Cr8As8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cr 1.6600 1.4000 0.9400
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.7275]
_cell_length_b [5.7967]
_cell_length_c [18.7715]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Rb2Cr2As2O9]
_chemical_formula_sum '[Rb8 Cr8 As8 O36]'
_cell_volume [949.6687]
_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 0.0390 0.2500 0.7319 1
Rb Rb1 4 0.1060 0.2500 0.1384 1
Cr Cr2 4 0.0000 0.0000 0.5000 1
Cr Cr3 4 0.2225 0.2500 0.9412 1
As As4 4 0.1758 0.7500 0.0536 1
As As5 4 0.1805 0.2500 0.3599 1
O O6 8 0.2031 0.5077 0.8684 1
O O7 8 0.2297 0.0032 0.5199 1
O O8 4 0.0058 0.2500 0.9780 1
O O9 4 0.0355 0.2500 0.4266 1
O O10 4 0.0529 0.7500 0.4340 1
O O11 4 0.0870 0.2500 0.2818 1
O O12 4 0.1890 0.7500 0.1432 1
] | 2.222 | 0.0 | 0.4787 | 0.0 |
MP | CsHSO4 | data_[Cs4H4S4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.8002]
_cell_length_b [8.2109]
_cell_length_c [8.0439]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.3160]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsHSO4]
_chemical_formula_sum '[Cs4 H4 S4 O16]'
_cell_volume [494.4367]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.2290 0.1258 0.1853 1
H H1 4 0.3343 0.6528 0.9914 1
S S2 4 0.2329 0.6352 0.2189 1
O O3 4 0.0737 0.7239 0.1217 1
O O4 4 0.1972 0.0109 0.8070 1
O O5 4 0.3306 0.5671 0.0827 1
O O6 4 0.3665 0.7444 0.3351 1
] | 5.287 | 0.005 | 0.6871 | 0.0088 |
MP | LiMnPCO7 | data_[Li4Mn4P4C4O28]
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
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 [9.4128]
_cell_length_b [6.2366]
_cell_length_c [10.1757]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.3600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiMnPCO7]
_chemical_formula_sum '[Li4 Mn4 P4 C4 O28]'
_cell_volume [525.6616]
_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 0.2619 0.5330 0.7560 1
Mn Mn1 4 0.3275 0.2461 0.5617 1
P P2 4 0.4252 0.7458 0.0738 1
C C3 4 0.0472 0.2464 0.8782 1
O O4 4 0.0957 0.7365 0.7179 1
O O5 4 0.1018 0.2388 0.0239 1
O O6 4 0.1704 0.2360 0.3488 1
O O7 4 0.3117 0.5575 0.0584 1
O O8 4 0.3239 0.5569 0.5691 1
O O9 4 0.4141 0.2327 0.2792 1
O O10 4 0.4651 0.7382 0.9416 1
] | 1.111 | 0.031 | 0.3344 | 0.0374 |
MP | MnFe(PO4)2 | data_[Mn2Fe2P4O16]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [6.0046]
_cell_length_b [9.8936]
_cell_length_c [4.9180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [MnFe(PO4)2]
_chemical_formula_sum '[Mn2 Fe2 P4 O16]'
_cell_volume [292.1646]
_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 0.0000 0.5349 0.5646 1
Fe Fe1 2 0.0000 0.0236 0.9689 1
P P2 2 0.0000 0.3508 0.0787 1
P P3 2 0.0000 0.8474 0.4192 1
O O4 4 0.1998 0.9220 0.2737 1
O O5 4 0.2002 0.4224 0.2208 1
O O6 2 0.0000 0.1987 0.1376 1
O O7 2 0.0000 0.3706 0.7683 1
O O8 2 0.0000 0.6965 0.3479 1
O O9 2 0.0000 0.8687 0.7261 1
] | 0.769 | 0.023 | 0.2694 | 0.0295 |
MP | AsS7IF6 | data_[As6S42I6F36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [11.9301]
_cell_length_b [12.2477]
_cell_length_c [15.9301]
_cell_angle_alpha [74.6797]
_cell_angle_beta [75.0150]
_cell_angle_gamma [72.6739]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [AsS7IF6]
_chemical_formula_sum '[As6 S42 I6 F36]'
_cell_volume [2101.7612]
_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
[
As As0 2 0.0609 0.6536 0.6707 1
As As1 2 0.2606 0.7735 0.0077 1
As As2 2 0.4197 0.8753 0.3645 1
S S3 2 0.0221 0.6976 0.4083 1
S S4 2 0.0235 0.7044 0.2837 1
S S5 2 0.0295 0.8819 0.4083 1
S S6 2 0.0314 0.3129 0.0521 1
S S7 2 0.0551 0.9567 0.2868 1
S S8 2 0.0605 0.3846 0.9256 1
S S9 2 0.1263 0.1305 0.0581 1
S S10 2 0.1445 0.9515 0.7537 1
S S11 2 0.1628 0.2256 0.7266 1
S S12 2 0.1672 0.0751 0.8144 1
S S13 2 0.2352 0.4351 0.9046 1
S S14 2 0.2571 0.1060 0.1237 1
S S15 2 0.2641 0.4113 0.4682 1
S S16 2 0.2759 0.3986 0.0183 1
S S17 2 0.3132 0.2655 0.3088 1
S S18 2 0.3356 0.5362 0.2396 1
S S19 2 0.3456 0.2544 0.4384 1
S S20 2 0.3621 0.5332 0.3892 1
S S21 2 0.3880 0.1902 0.0419 1
S S22 2 0.4699 0.2576 0.2285 1
S S23 2 0.4829 0.4461 0.1851 1
I I24 2 0.2647 0.9627 0.6105 1
I I25 2 0.4266 0.1588 0.8961 1
I I26 2 0.4304 0.5530 0.6242 1
F F27 2 0.0025 0.4066 0.3902 1
F F28 2 0.0088 0.2041 0.3799 1
F F29 2 0.0629 0.3499 0.2402 1
F F30 2 0.1154 0.8651 0.9987 1
F F31 2 0.1285 0.7116 0.7308 1
F F32 2 0.1355 0.5092 0.7196 1
F F33 2 0.1893 0.6552 0.5823 1
F F34 2 0.1964 0.6556 0.0709 1
F F35 2 0.2531 0.8177 0.1068 1
F F36 2 0.2692 0.7296 0.9075 1
F F37 2 0.2854 0.9843 0.3515 1
F F38 2 0.3257 0.8904 0.9446 1
F F39 2 0.3431 0.7968 0.4610 1
F F40 2 0.3883 0.7964 0.2977 1
F F41 2 0.4063 0.6812 0.0149 1
F F42 2 0.4441 0.2311 0.6240 1
F F43 2 0.4499 0.9546 0.4324 1
F F44 2 0.4973 0.9544 0.2668 1
] | 1.831 | 0.185 | 0.4358 | 0.1474 |
MP | CdAg2Sn3S8 | data_[Cd3Ag6Sn9S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Ag 1.9300 1.6000 1.0867
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.6879]
_cell_length_b [7.6879]
_cell_length_c [19.1090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CdAg2Sn3S8]
_chemical_formula_sum '[Cd3 Ag6 Sn9 S24]'
_cell_volume [978.1035]
_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
[
Cd Cd0 3 -0.0000 -0.0000 0.5000 1
Ag Ag1 6 0.0000 0.0000 0.1195 1
Sn Sn2 9 0.0000 0.5000 0.0000 1
S S3 18 0.0236 0.5118 0.2576 1
S S4 6 0.0000 0.0000 0.2557 1
] | 0.643 | 0.0 | 0.2411 | 0.0 |
MP | AlTlO3 | data_[Al4Tl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Tl 1.6200 1.9000 1.3325
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.3605]
_cell_length_b [7.6124]
_cell_length_c [5.2513]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [AlTlO3]
_chemical_formula_sum '[Al4 Tl4 O12]'
_cell_volume [214.2828]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.0000 0.0000 0.5000 1
Tl Tl1 4 0.0400 0.2500 0.9869 1
O O2 8 0.2091 0.5513 0.2066 1
O O3 4 0.0335 0.7500 0.5968 1
] | 1.208 | 0.075 | 0.3503 | 0.0745 |
MP | Na2YMoPO8 | data_[Na16Y8Mo8P8O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Y 1.2200 1.8000 1.0400
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ibca]
_cell_length_a [6.9697]
_cell_length_b [12.2439]
_cell_length_c [18.2198]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [73]
_chemical_formula_structural [Na2YMoPO8]
_chemical_formula_sum '[Na16 Y8 Mo8 P8 O64]'
_cell_volume [1554.8052]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 16 0.0106 0.4420 0.3471 1
Y Y1 8 0.2500 0.1779 0.5000 1
Mo Mo2 8 0.0000 0.2500 0.1781 1
P P3 8 0.2500 0.0691 0.0000 1
O O4 16 0.0406 0.1306 0.2321 1
O O5 16 0.0759 0.1482 0.9919 1
O O6 16 0.2096 0.2258 0.6212 1
O O7 16 0.2369 0.4937 0.9320 1
] | 4.206 | 0.004 | 0.6301 | 0.0073 |
MP | H4SeO5 | data_[H32Se8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.7947]
_cell_length_b [10.5679]
_cell_length_c [9.2485]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H4SeO5]
_chemical_formula_sum '[H32 Se8 O40]'
_cell_volume [859.5698]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0418 0.7408 0.2675 1
H H1 8 0.1743 0.0329 0.4010 1
H H2 8 0.2055 0.0744 0.8291 1
H H3 8 0.2222 0.0438 0.2260 1
Se Se4 8 0.1099 0.2329 0.0349 1
O O5 8 0.0564 0.7000 0.3645 1
O O6 8 0.0708 0.1737 0.8716 1
O O7 8 0.1303 0.1116 0.5368 1
O O8 8 0.2026 0.5178 0.8095 1
O O9 8 0.2494 0.6542 0.1116 1
] | 3.643 | 0.0 | 0.5949 | 0.0 |
MP | LiCoSiO4 | data_[Li4Co4Si4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.8609]
_cell_length_b [8.9114]
_cell_length_c [7.8491]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.5199]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiCoSiO4]
_chemical_formula_sum '[Li4 Co4 Si4 O16]'
_cell_volume [273.2433]
_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 0.2905 0.6629 0.2598 1
Co Co1 2 0.0000 0.0000 0.0000 1
Co Co2 2 0.5000 0.0000 0.5000 1
Si Si3 4 0.2069 0.1783 0.7395 1
O O4 4 0.1389 0.1365 0.2402 1
O O5 4 0.1540 0.6149 0.9706 1
O O6 4 0.2696 0.1161 0.9572 1
O O7 4 0.4651 0.6297 0.7578 1
] | 0.965 | 0.16 | 0.3084 | 0.1324 |
MP | Ca4TiSi4Sn3O20 | data_[Ca4Ti1Si4Sn3O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ti 1.5400 1.4000 0.8517
Si 1.9000 1.1000 0.5400
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7498]
_cell_length_b [8.0043]
_cell_length_c [8.0149]
_cell_angle_alpha [67.8658]
_cell_angle_beta [86.6406]
_cell_angle_gamma [86.6791]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca4TiSi4Sn3O20]
_chemical_formula_sum '[Ca4 Ti1 Si4 Sn3 O20]'
_cell_volume [400.1257]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.1305 0.0378 0.7133 1
Ca Ca1 2 0.3773 0.4555 0.7899 1
Ti Ti2 1 0.5000 0.0000 0.0000 1
Si Si3 2 0.1287 0.6963 0.0558 1
Si Si4 2 0.3754 0.8068 0.4417 1
Sn Sn5 2 0.2510 0.2481 0.2492 1
Sn Sn6 1 0.0000 0.5000 0.5000 1
O O7 2 0.0312 0.7310 0.8606 1
O O8 2 0.0448 0.3470 0.7797 1
O O9 2 0.1261 0.2866 0.4629 1
O O10 2 0.2029 0.9716 0.4013 1
O O11 2 0.2303 0.8899 0.0223 1
O O12 2 0.2836 0.6085 0.4776 1
O O13 2 0.2979 0.5277 0.0978 1
O O14 2 0.3795 0.1993 0.0410 1
O O15 2 0.4606 0.1446 0.7306 1
O O16 2 0.4684 0.7716 0.6394 1
] | 3.172 | 0.008 | 0.5615 | 0.0128 |
MP | Ba3Dy4O9 | data_[Ba9Dy12O27]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Dy 1.2200 1.7500 1.1310
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [6.1511]
_cell_length_b [6.1511]
_cell_length_c [25.6589]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Ba3Dy4O9]
_chemical_formula_sum '[Ba9 Dy12 O27]'
_cell_volume [840.7738]
_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
[
Ba Ba0 3 0.0000 0.0000 0.0026 1
Ba Ba1 3 0.0000 0.0000 0.4246 1
Ba Ba2 3 0.0000 0.0000 0.8364 1
Dy Dy3 3 0.0000 0.0000 0.1373 1
Dy Dy4 3 0.0000 0.0000 0.2632 1
Dy Dy5 3 0.0000 0.0000 0.5756 1
Dy Dy6 3 0.0000 0.0000 0.7009 1
O O7 9 0.0013 0.4370 0.4193 1
O O8 9 0.0122 0.5638 0.8622 1
O O9 9 0.1085 0.7597 0.3077 1
] | 3.231 | 0.011 | 0.5659 | 0.0164 |
MP | NClO3 | data_[N4Cl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.1072]
_cell_length_b [6.9965]
_cell_length_c [11.9516]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [NClO3]
_chemical_formula_sum '[N4 Cl4 O12]'
_cell_volume [343.4438]
_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
[
N N0 4 0.1648 0.9887 0.5356 1
Cl Cl1 4 0.2169 0.9564 0.7582 1
O O2 4 0.0221 0.9287 0.4536 1
O O3 4 0.0321 0.8859 0.6398 1
O O4 4 0.1247 0.8943 0.0486 1
] | 3.098 | 0.0 | 0.5559 | 0.0 |
MP | AlPO4 | data_[Al24P24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.9005]
_cell_length_b [12.8615]
_cell_length_c [18.7860]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2432]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [AlPO4]
_chemical_formula_sum '[Al24 P24 O96]'
_cell_volume [3358.5481]
_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
[
Al Al0 8 0.1108 0.0388 0.8341 1
Al Al1 8 0.1171 0.2261 0.5616 1
Al Al2 8 0.2291 0.0954 0.0503 1
P P3 8 0.1110 0.2302 0.9373 1
P P4 8 0.1166 0.0319 0.6655 1
P P5 8 0.2291 0.0969 0.4459 1
O O6 8 0.0045 0.2587 0.9449 1
O O7 8 0.0099 0.0021 0.6556 1
O O8 8 0.1265 0.1641 0.8698 1
O O9 8 0.1363 0.1391 0.6321 1
O O10 8 0.1429 0.1691 0.0040 1
O O11 8 0.1431 0.0374 0.7446 1
O O12 8 0.1537 0.1673 0.4819 1
O O13 8 0.1689 0.3309 0.9303 1
O O14 8 0.1789 0.0519 0.1301 1
O O15 8 0.1830 0.3394 0.5768 1
O O16 8 0.1843 0.0490 0.3790 1
O O17 8 0.2374 0.4888 0.5023 1
] | 5.786 | 0.019 | 0.7099 | 0.0254 |
MP | CdSO3 | data_[Cd4S4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.5735]
_cell_length_b [9.0257]
_cell_length_c [7.2833]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0701]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CdSO3]
_chemical_formula_sum '[Cd4 S4 O12]'
_cell_volume [300.5940]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.2149 0.2106 0.9731 1
S S1 4 0.2585 0.5720 0.7877 1
O O2 4 0.0698 0.1099 0.6840 1
O O3 4 0.2652 0.0978 0.2550 1
O O4 4 0.3065 0.6389 0.5936 1
] | 3.335 | 0.096 | 0.5735 | 0.09 |
MP | Li2PdO3 | data_[Li8Pd4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Pd 2.2000 1.4000 0.8462
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.1933]
_cell_length_b [9.0087]
_cell_length_c [5.1414]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2949]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li2PdO3]
_chemical_formula_sum '[Li8 Pd4 O12]'
_cell_volume [227.0247]
_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 0.1688 0.5000 1
Li Li1 2 0.0000 0.0000 0.0000 1
Li Li2 2 0.0000 0.5000 0.5000 1
Pd Pd3 4 0.0000 0.3333 0.0000 1
O O4 8 0.2494 0.8262 0.2337 1
O O5 4 0.2289 0.5000 0.2367 1
] | 1.365 | 0.0 | 0.3744 | 0.0 |
MP | TbZnAgAs2 | data_[Tb1Zn1Ag1As2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Zn 1.6500 1.3500 0.8800
Ag 1.9300 1.6000 1.0867
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.2651]
_cell_length_b [4.2651]
_cell_length_c [6.8914]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [TbZnAgAs2]
_chemical_formula_sum '[Tb1 Zn1 Ag1 As2]'
_cell_volume [108.5674]
_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
[
Tb Tb0 1 0.3333 0.6667 0.9841 1
Zn Zn1 1 0.0000 0.0000 0.3766 1
Ag Ag2 1 0.6667 0.3333 0.6336 1
As As3 1 0.0000 0.0000 0.7654 1
As As4 1 0.6667 0.3333 0.2403 1
] | 0.236 | 0.054 | 0.122 | 0.0577 |
MP | GeH6CI3N | data_[Ge4H24C4I12N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.6186]
_cell_length_b [8.6263]
_cell_length_c [12.3809]
_cell_angle_alpha [89.6347]
_cell_angle_beta [89.6279]
_cell_angle_gamma [89.9145]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [GeH6CI3N]
_chemical_formula_sum '[Ge4 H24 C4 I12 N4]'
_cell_volume [920.4400]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ge Ge0 1 0.4957 0.4972 0.0203 1
Ge Ge1 1 0.5033 0.5017 0.5203 1
Ge Ge2 1 0.9962 0.9975 0.0203 1
Ge Ge3 1 0.9968 0.0023 0.5203 1
H H4 1 0.0259 0.3835 0.7037 1
H H5 1 0.0477 0.6016 0.3835 1
H H6 1 0.0678 0.4099 0.3824 1
H H7 1 0.0791 0.5847 0.7004 1
H H8 1 0.1094 0.4771 0.8810 1
H H9 1 0.1160 0.5099 0.2015 1
H H10 1 0.3789 0.0248 0.2054 1
H H11 1 0.3797 0.0360 0.7057 1
H H12 1 0.4193 0.9175 0.8848 1
H H13 1 0.4263 0.9170 0.3873 1
H H14 1 0.4618 0.1065 0.3831 1
H H15 1 0.4660 0.1044 0.8857 1
H H16 1 0.5203 0.8825 0.7038 1
H H17 1 0.5303 0.8823 0.2054 1
H H18 1 0.5784 0.0848 0.2012 1
H H19 1 0.5830 0.0808 0.7022 1
H H20 1 0.6054 0.9678 0.8831 1
H H21 1 0.6091 0.9806 0.3830 1
H H22 1 0.8782 0.5299 0.7052 1
H H23 1 0.8906 0.4889 0.3856 1
H H24 1 0.9255 0.4172 0.8860 1
H H25 1 0.9299 0.6041 0.2045 1
H H26 1 0.9419 0.3964 0.2041 1
H H27 1 0.9647 0.6062 0.8836 1
C C28 1 0.4954 1.0000 0.7324 1
C C29 1 0.4963 0.9975 0.2324 1
C C30 1 0.9951 0.4994 0.7316 1
C C31 1 0.9969 0.5023 0.2318 1
I I32 1 0.2425 0.2550 0.5079 1
I I33 1 0.2466 0.7443 0.0080 1
I I34 1 0.2549 0.7548 0.5086 1
I I35 1 0.2634 0.2509 0.0092 1
I I36 1 0.4983 0.4995 0.7428 1
I I37 1 0.5012 0.4995 0.2428 1
I I38 1 0.7436 0.2434 0.5094 1
I I39 1 0.7508 0.7635 0.0080 1
I I40 1 0.7554 0.7421 0.5090 1
I I41 1 0.7587 0.2560 0.0094 1
I I42 1 0.9986 0.9993 0.7427 1
I I43 1 0.9990 1.0000 0.2429 1
N N44 1 0.0002 0.5010 0.3523 1
N N45 1 0.4975 0.9982 0.8528 1
N N46 1 0.4992 0.0009 0.3529 1
N N47 1 0.9996 0.5006 0.8520 1
] | 1.457 | 0.052 | 0.3877 | 0.056 |
MP | Ca2B5ClO10 | data_[Ca2B5Cl1O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
B 2.0400 0.8500 0.4100
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.2671]
_cell_length_b [6.5485]
_cell_length_c [6.5498]
_cell_angle_alpha [80.3122]
_cell_angle_beta [61.7226]
_cell_angle_gamma [62.6860]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca2B5ClO10]
_chemical_formula_sum '[Ca2 B5 Cl1 O10]'
_cell_volume [209.9183]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.6712 0.4507 0.5202 1
Ca Ca1 1 0.9901 0.0481 0.9995 1
B B2 1 0.1005 0.9656 0.4472 1
B B3 1 0.1264 0.5769 0.5648 1
B B4 1 0.3460 0.1280 0.5173 1
B B5 1 0.4954 0.9839 0.1134 1
B B6 1 0.6909 0.9107 0.6677 1
Cl Cl7 1 0.1502 0.5053 0.0624 1
O O8 1 0.0842 0.1469 0.5666 1
O O9 1 0.2259 0.7377 0.5310 1
O O10 1 0.2681 0.9518 0.1874 1
O O11 1 0.3204 0.3575 0.5479 1
O O12 1 0.4303 0.9719 0.6846 1
O O13 1 0.5503 0.0409 0.2703 1
O O14 1 0.6806 0.9662 0.8858 1
O O15 1 0.8317 0.0282 0.4820 1
O O16 1 0.8620 0.6487 0.6141 1
O O17 1 0.9053 0.4290 0.1213 1
] | 2.891 | 0.077 | 0.5395 | 0.076 |
MP | CsCoF4 | data_[Cs20Co20F80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Co 1.8800 1.3500 0.7683
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I-4c2]
_cell_length_a [12.5475]
_cell_length_b [12.5475]
_cell_length_c [13.2829]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [120]
_chemical_formula_structural [CsCoF4]
_chemical_formula_sum '[Cs20 Co20 F80]'
_cell_volume [2091.2452]
_cell_formula_units_Z [20]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 16 0.1586 0.3346 0.8266 1
Cs Cs1 4 0.0000 0.0000 0.2500 1
Co Co2 16 0.0773 0.2097 0.4992 1
Co Co3 4 0.0000 0.5000 0.0000 1
F F4 16 0.0035 0.3455 0.9989 1
F F5 16 0.0663 0.1468 0.9975 1
F F6 16 0.0762 0.2120 0.6370 1
F F7 16 0.0802 0.7912 0.8620 1
F F8 8 0.0000 0.5000 0.1374 1
F F9 8 0.2208 0.2792 0.5000 1
] | 0.339 | 0.0 | 0.1576 | 0.0 |
MP | K3Cu3P2 | data_[K9Cu9P6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.7251]
_cell_length_b [5.7251]
_cell_length_c [19.9622]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [K3Cu3P2]
_chemical_formula_sum '[K9 Cu9 P6]'
_cell_volume [566.6434]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 6 0.0000 0.0000 0.0919 1
K K1 3 -0.0000 -0.0000 0.5000 1
Cu Cu2 9 0.0000 0.5000 0.0000 1
P P3 6 0.0000 0.0000 0.2564 1
] | 1.289 | 0.0 | 0.363 | 0.0 |
MP | LiCaAlF6 | data_[Li2Ca2Al2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [5.0832]
_cell_length_b [5.0832]
_cell_length_c [9.7496]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [LiCaAlF6]
_chemical_formula_sum '[Li2 Ca2 Al2 F12]'
_cell_volume [218.1655]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.3333 0.6667 0.2500 1
Ca Ca1 2 0.0000 0.0000 0.0000 1
Al Al2 2 0.3333 0.6667 0.7500 1
F F3 12 0.0313 0.3758 0.6431 1
] | 7.645 | 0.0 | 0.7808 | 0.0 |
MP | BaNaFeF6 | data_[Ba8Na8Fe8F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [19.4957]
_cell_length_b [5.6602]
_cell_length_c [10.0581]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [BaNaFeF6]
_chemical_formula_sum '[Ba8 Na8 Fe8 F48]'
_cell_volume [1109.8929]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.1115 0.7588 0.3667 1
Ba Ba1 4 0.1376 0.2574 0.0017 1
Na Na2 4 0.0646 0.2562 0.6404 1
Na Na3 4 0.1871 0.7636 0.7272 1
Fe Fe4 4 0.0077 0.7643 0.7633 1
Fe Fe5 4 0.2432 0.2508 0.6045 1
F F6 4 0.0344 0.4978 0.1642 1
F F7 4 0.0354 0.0551 0.8546 1
F F8 4 0.0563 0.2970 0.4075 1
F F9 4 0.0592 0.0289 0.1718 1
F F10 4 0.0723 0.8458 0.6184 1
F F11 4 0.0782 0.5471 0.8226 1
F F12 4 0.1763 0.4787 0.5434 1
F F13 4 0.1782 0.1808 0.7497 1
F F14 4 0.1918 0.5339 0.1950 1
F F15 4 0.1920 0.8013 0.9598 1
F F16 4 0.2107 0.9686 0.5127 1
F F17 4 0.2121 0.0085 0.2021 1
] | 4.059 | 0.0 | 0.6214 | 0.0 |
MP | ZnCr4CoO8 | data_[Zn4Cr16Co4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cr 1.6600 1.4000 0.9400
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [8.4811]
_cell_length_b [8.4811]
_cell_length_c [8.4811]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [ZnCr4CoO8]
_chemical_formula_sum '[Zn4 Cr16 Co4 O32]'
_cell_volume [610.0345]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.2500 0.2500 0.2500 1
Cr Cr1 16 0.1251 0.1251 0.6251 1
Co Co2 4 0.0000 0.0000 0.0000 1
O O3 16 0.1133 0.1133 0.3867 1
O O4 16 0.1365 0.1365 0.8635 1
] | 2.799 | 0.003 | 0.5319 | 0.0058 |
MP | Ba2Cu(C3O8)2 | data_[Ba2Cu1C6O16]
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
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4380]
_cell_length_b [9.1553]
_cell_length_c [10.4359]
_cell_angle_alpha [64.1464]
_cell_angle_beta [82.7561]
_cell_angle_gamma [86.8260]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ba2Cu(C3O8)2]
_chemical_formula_sum '[Ba2 Cu1 C6 O16]'
_cell_volume [549.1206]
_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 2 0.2668 0.4890 0.3413 1
Cu Cu1 1 0.5000 0.5000 0.0000 1
C C2 2 0.1316 0.9091 0.3920 1
C C3 2 0.2110 0.8835 0.8961 1
C C4 2 0.2999 0.3614 0.6812 1
O O5 2 0.0358 0.8193 0.4998 1
O O6 2 0.1125 0.4015 0.6445 1
O O7 2 0.1965 0.8234 0.0222 1
O O8 2 0.2245 0.9439 0.7704 1
O O9 2 0.2273 0.9980 0.2856 1
O O10 2 0.3523 0.3600 0.7961 1
O O11 2 0.3640 0.3775 0.1573 1
O O12 2 0.4402 0.3302 0.5956 1
] | 0.041 | 0.17 | 0.0323 | 0.1384 |
MP | Sr(BeN)2 | data_[Sr4Be8N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Be 1.5700 1.0500 0.5900
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [5.6200]
_cell_length_b [5.6200]
_cell_length_c [7.6334]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Sr(BeN)2]
_chemical_formula_sum '[Sr4 Be8 N8]'
_cell_volume [241.0933]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.2500 1
Be Be1 8 0.1273 0.3727 0.0000 1
N N2 8 0.1678 0.3322 0.5000 1
] | 1.548 | 0.0 | 0.4002 | 0.0 |
MP | PrH10N(ClO4)2 | data_[Pr4H40N4Cl8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [12.3243]
_cell_length_b [6.5862]
_cell_length_c [12.7296]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.3069]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [PrH10N(ClO4)2]
_chemical_formula_sum '[Pr4 H40 N4 Cl8 O32]'
_cell_volume [1032.4245]
_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 2 0.0000 0.2545 0.2500 1
Pr Pr1 2 0.5000 0.2845 0.7500 1
H H2 4 0.0128 0.1534 0.8768 1
H H3 4 0.1015 0.0594 0.5925 1
H H4 4 0.1246 0.4008 0.0488 1
H H5 4 0.2124 0.1147 0.3736 1
H H6 4 0.2156 0.3756 0.1394 1
H H7 4 0.2214 0.0052 0.2629 1
H H8 4 0.2881 0.4098 0.8717 1
H H9 4 0.3841 0.4076 0.9588 1
H H10 4 0.4060 0.0274 0.4070 1
H H11 4 0.4773 0.1593 0.3379 1
N N12 4 0.3136 0.1469 0.5853 1
Cl Cl13 4 0.1129 0.4407 0.8784 1
Cl Cl14 4 0.3954 0.3778 0.1361 1
O O15 4 0.0319 0.0286 0.6245 1
O O16 4 0.1363 0.3713 0.1244 1
O O17 4 0.1771 0.0986 0.3037 1
O O18 4 0.2343 0.0941 0.5259 1
O O19 4 0.3012 0.1752 0.6835 1
O O20 4 0.3675 0.3895 0.8831 1
O O21 4 0.4070 0.1744 0.5504 1
O O22 4 0.4310 0.0358 0.3353 1
] | 3.698 | 0.001 | 0.5986 | 0.0024 |
MP | CsLu(NbBr3)6 | data_[Cs2Lu2Nb12Br36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Lu 1.2700 1.7500 1.0010
Nb 1.6000 1.4500 0.8200
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [9.9126]
_cell_length_b [9.9126]
_cell_length_c [18.5004]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [CsLu(NbBr3)6]
_chemical_formula_sum '[Cs2 Lu2 Nb12 Br36]'
_cell_volume [1574.2896]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.3333 0.6667 0.7500 1
Lu Lu1 2 0.3333 0.6667 0.2500 1
Nb Nb2 12 0.0392 0.1885 0.4350 1
Br Br3 12 0.0471 0.2329 0.6599 1
Br Br4 12 0.0889 0.4522 0.3370 1
Br Br5 12 0.1394 0.4170 0.9988 1
] | 0.975 | 0.0 | 0.3103 | 0.0 |
MP | Zn2Hg2OF6 | data_[Zn16Hg16O8F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Hg 2.0000 1.5000 1.2450
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.6320]
_cell_length_b [10.6320]
_cell_length_c [10.6320]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Zn2Hg2OF6]
_chemical_formula_sum '[Zn16 Hg16 O8 F48]'
_cell_volume [1201.8358]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 16 0.1250 0.1250 0.6250 1
Hg Hg1 16 0.1250 0.1250 0.1250 1
O O2 8 0.0000 0.0000 0.0000 1
F F3 48 0.0000 0.0000 0.2995 1
] | 0.868 | 0.0 | 0.2898 | 0.0 |
MP | LiTi3Sb(PO4)6 | data_[Li3Ti9Sb3P18O72]
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
Sb 2.0500 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.6299]
_cell_length_b [8.6299]
_cell_length_c [21.8718]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [LiTi3Sb(PO4)6]
_chemical_formula_sum '[Li3 Ti9 Sb3 P18 O72]'
_cell_volume [1410.6699]
_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 0.0036 1
Ti Ti1 3 0.0000 0.0000 0.1443 1
Ti Ti2 3 0.0000 0.0000 0.3598 1
Ti Ti3 3 0.0000 0.0000 0.6393 1
Sb Sb4 3 0.0000 0.0000 0.8547 1
P P5 9 0.0021 0.2888 0.7477 1
P P6 9 0.0494 0.6679 0.9175 1
O O7 9 0.0178 0.8221 0.1922 1
O O8 9 0.0264 0.1951 0.4088 1
O O9 9 0.0281 0.1953 0.6930 1
O O10 9 0.0281 0.8400 0.9147 1
O O11 9 0.1541 0.4570 0.4752 1
O O12 9 0.1633 0.6924 0.2565 1
O O13 9 0.1642 0.6965 0.9737 1
O O14 9 0.1702 0.4763 0.7534 1
] | 2.489 | 0.006 | 0.5045 | 0.0101 |
MP | Sr4RuN4 | data_[Sr16Ru4N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ru 2.2000 1.3000 0.6610
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.6954]
_cell_length_b [4.1240]
_cell_length_c [16.3128]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sr4RuN4]
_chemical_formula_sum '[Sr16 Ru4 N16]'
_cell_volume [719.5272]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0421 0.2500 0.1720 1
Sr Sr1 4 0.0882 0.2500 0.5805 1
Sr Sr2 4 0.1461 0.2500 0.9801 1
Sr Sr3 4 0.2148 0.2500 0.7655 1
Ru Ru4 4 0.1292 0.2500 0.3705 1
N N5 4 0.0279 0.7500 0.6756 1
N N6 4 0.0593 0.7500 0.0821 1
N N7 4 0.1809 0.7500 0.1114 1
N N8 4 0.1979 0.7500 0.8663 1
] | 0.034 | 0.164 | 0.0279 | 0.1348 |
MP | Ca(IO3)2 | data_[Ca4I8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2569]
_cell_length_b [11.4648]
_cell_length_c [8.8296]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.3140]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca(IO3)2]
_chemical_formula_sum '[Ca4 I8 O24]'
_cell_volume [591.9426]
_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 0.2257 0.1003 0.0031 1
I I1 4 0.2376 0.0753 0.4631 1
I I2 4 0.3201 0.7140 0.5566 1
O O3 4 0.0253 0.5391 0.8267 1
O O4 4 0.0583 0.2065 0.3769 1
O O5 4 0.1216 0.6015 0.5261 1
O O6 4 0.3786 0.0932 0.3448 1
O O7 4 0.4566 0.7466 0.3035 1
O O8 4 0.4677 0.1084 0.9041 1
] | 3.561 | 0.0 | 0.5894 | 0.0 |
MP | Li8Fe3Sn(PO4)6 | data_[Li24Fe9Sn3P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
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 [R3]
_cell_length_a [9.0737]
_cell_length_b [9.0737]
_cell_length_c [21.4016]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Li8Fe3Sn(PO4)6]
_chemical_formula_sum '[Li24 Fe9 Sn3 P18 O72]'
_cell_volume [1525.9747]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 9 0.0109 0.5823 0.2266 1
Li Li1 9 0.0857 0.3373 0.0573 1
Li Li2 3 0.0000 0.0000 0.4751 1
Li Li3 3 0.0000 0.0000 0.9693 1
Fe Fe4 3 0.0000 0.0000 0.3460 1
Fe Fe5 3 0.0000 0.0000 0.6464 1
Fe Fe6 3 0.0000 0.0000 0.8451 1
Sn Sn7 3 0.0000 0.0000 0.1450 1
P P8 9 0.0006 0.2998 0.2498 1
P P9 9 0.0347 0.6680 0.4182 1
O O10 9 0.0023 0.8209 0.4175 1
O O11 9 0.0030 0.1969 0.1917 1
O O12 9 0.0062 0.1838 0.9155 1
O O13 9 0.0103 0.8069 0.6948 1
O O14 9 0.1205 0.6737 0.4808 1
O O15 9 0.1269 0.4511 0.9773 1
O O16 9 0.1619 0.6741 0.7469 1
O O17 9 0.1627 0.4779 0.2438 1
] | 2.262 | 0.115 | 0.4827 | 0.1033 |
MP | Sr(SmSe2)2 | data_[Sr4Sm8Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sm 1.1700 1.8500 1.2290
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [9.0065]
_cell_length_b [9.0065]
_cell_length_c [8.9843]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Sr(SmSe2)2]
_chemical_formula_sum '[Sr4 Sm8 Se16]'
_cell_volume [728.7752]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.0000 1
Sm Sm1 8 0.1256 0.2500 0.6250 1
Se Se2 16 0.0761 0.1722 0.3094 1
] | 1.922 | 0.019 | 0.4464 | 0.0254 |
MP | Fe2OF3 | data_[Fe12O6F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [9.2633]
_cell_length_b [6.9111]
_cell_length_c [6.6485]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Fe2OF3]
_chemical_formula_sum '[Fe12 O6 F18]'
_cell_volume [425.6365]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.1673 0.0000 0.4996 1
Fe Fe1 4 0.3330 0.0000 0.0195 1
Fe Fe2 2 0.0000 0.0000 0.9684 1
Fe Fe3 2 0.5000 0.0000 0.4715 1
O O4 4 0.3288 0.0000 0.3174 1
O O5 2 0.0000 0.0000 0.6742 1
F F6 8 0.1685 0.2059 0.9995 1
F F7 4 0.3362 0.0000 0.7063 1
F F8 4 0.5000 0.2048 0.0076 1
F F9 2 0.0000 0.0000 0.2873 1
] | 1.34 | 0.081 | 0.3707 | 0.079 |
MP | BaSi4O9 | data_[Ba2Si8O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-6c2]
_cell_length_a [6.5794]
_cell_length_b [6.5794]
_cell_length_c [9.4700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [188]
_chemical_formula_structural [BaSi4O9]
_chemical_formula_sum '[Ba2 Si8 O18]'
_cell_volume [355.0209]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.6667 0.3333 0.5000 1
Si Si1 6 0.0892 0.3005 0.2500 1
Si Si2 2 0.3333 0.6667 0.5000 1
O O3 12 0.1061 0.4431 0.1069 1
O O4 6 0.2643 0.0774 0.7500 1
] | 4.345 | 0.034 | 0.6382 | 0.0402 |
MP | Fe(PO3)4 | data_[Fe4P16O48]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.2276]
_cell_length_b [11.5313]
_cell_length_c [9.5141]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.6582]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Fe(PO3)4]
_chemical_formula_sum '[Fe4 P16 O48]'
_cell_volume [901.6808]
_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 0.0000 0.3955 0.7500 1
P P1 8 0.0472 0.1758 0.5336 1
P P2 8 0.2424 0.4620 0.0285 1
O O3 8 0.0026 0.2271 0.3917 1
O O4 8 0.1000 0.1016 0.9022 1
O O5 8 0.1046 0.2630 0.6436 1
O O6 8 0.1312 0.4889 0.1445 1
O O7 8 0.1771 0.3943 0.9031 1
O O8 8 0.1867 0.0810 0.5308 1
] | 0.082 | 0.077 | 0.0553 | 0.076 |
MP | Ca4P2O | data_[Ca8P4O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.5122]
_cell_length_b [4.5122]
_cell_length_c [15.0977]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ca4P2O]
_chemical_formula_sum '[Ca8 P4 O2]'
_cell_volume [307.3906]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.0000 0.1740 1
Ca Ca1 4 0.0000 0.5000 0.0000 1
P P2 4 0.0000 0.0000 0.3638 1
O O3 2 0.0000 0.0000 0.0000 1
] | 1.271 | 0.0 | 0.3603 | 0.0 |
MP | NdTeF | data_[Nd2Te2F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Te 2.1000 1.4000 1.2933
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.2125]
_cell_length_b [4.2125]
_cell_length_c [7.6609]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [NdTeF]
_chemical_formula_sum '[Nd2 Te2 F2]'
_cell_volume [135.9434]
_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
[
Nd Nd0 2 0.0000 0.5000 0.8014 1
Te Te1 2 0.0000 0.5000 0.3598 1
F F2 2 0.0000 0.0000 0.0000 1
] | 0.418 | 0.071 | 0.182 | 0.0714 |
MP | MgZnCu2 | data_[Mg2Zn2Cu4]
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
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.8105]
_cell_length_b [10.4112]
_cell_length_c [14.7233]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [MgZnCu2]
_chemical_formula_sum '[Mg2 Zn2 Cu4]'
_cell_volume [1503.8174]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.0000 0.0000 1
Zn Zn1 2 0.0000 0.5000 0.5000 1
Cu Cu2 4 0.2487 0.5000 0.5000 1
] | 1.5 | 1.39 | 0.3936 | 0.5454 |
MP | Sr6Ca2Fe7CoO20 | data_[Sr24Ca8Fe28Co4O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
Fe 1.8300 1.4000 0.8525
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [11.0649]
_cell_length_b [11.4611]
_cell_length_c [17.4546]
_cell_angle_alpha [109.0267]
_cell_angle_beta [108.3323]
_cell_angle_gamma [90.1148]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sr6Ca2Fe7CoO20]
_chemical_formula_sum '[Sr24 Ca8 Fe28 Co4 O80]'
_cell_volume [1972.8541]
_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 1 0.0547 0.7954 0.1059 1
Sr Sr1 1 0.0589 0.2976 0.6135 1
Sr Sr2 1 0.0594 0.7974 0.6139 1
Sr Sr3 1 0.1965 0.4356 0.3885 1
Sr Sr4 1 0.1969 0.9352 0.3896 1
Sr Sr5 1 0.3015 0.5624 0.1060 1
Sr Sr6 1 0.3070 0.0662 0.6118 1
Sr Sr7 1 0.3078 0.5644 0.6125 1
Sr Sr8 1 0.4465 0.2026 0.3884 1
Sr Sr9 1 0.4478 0.7044 0.3895 1
Sr Sr10 1 0.4503 0.2022 0.8922 1
Sr Sr11 1 0.5551 0.7951 0.1058 1
Sr Sr12 1 0.5568 0.2886 0.1042 1
Sr Sr13 1 0.5570 0.7966 0.6136 1
Sr Sr14 1 0.5575 0.2980 0.6134 1
Sr Sr15 1 0.6958 0.4358 0.3896 1
Sr Sr16 1 0.6965 0.9357 0.3900 1
Sr Sr17 1 0.8047 0.0639 0.1041 1
Sr Sr18 1 0.8069 0.5657 0.6117 1
Sr Sr19 1 0.8076 0.0649 0.6125 1
Sr Sr20 1 0.8080 0.5621 0.1060 1
Sr Sr21 1 0.9456 0.2034 0.3898 1
Sr Sr22 1 0.9458 0.7049 0.3908 1
Sr Sr23 1 0.9469 0.7098 0.8904 1
Ca Ca24 1 0.0479 0.2845 0.1021 1
Ca Ca25 1 0.1919 0.4313 0.8953 1
Ca Ca26 1 0.1988 0.9365 0.8974 1
Ca Ca27 1 0.3020 0.0641 0.1011 1
Ca Ca28 1 0.4488 0.7182 0.8963 1
Ca Ca29 1 0.6972 0.9396 0.8975 1
Ca Ca30 1 0.7010 0.4284 0.8959 1
Ca Ca31 1 0.9431 0.2102 0.8961 1
Fe Fe32 1 0.0044 0.4997 0.5002 1
Fe Fe33 1 0.0044 0.0004 0.5012 1
Fe Fe34 1 0.1067 0.0932 0.7567 1
Fe Fe35 1 0.1069 0.5857 0.2471 1
Fe Fe36 1 0.1088 0.0934 0.2484 1
Fe Fe37 1 0.1120 0.5915 0.7549 1
Fe Fe38 1 0.2522 0.2468 0.9980 1
Fe Fe39 1 0.2537 0.2503 0.4994 1
Fe Fe40 1 0.2539 0.7499 0.9957 1
Fe Fe41 1 0.2541 0.7496 0.5000 1
Fe Fe42 1 0.3528 0.4024 0.2447 1
Fe Fe43 1 0.3555 0.9106 0.2452 1
Fe Fe44 1 0.3583 0.9105 0.7560 1
Fe Fe45 1 0.3598 0.4164 0.7569 1
Fe Fe46 1 0.5026 0.4969 0.9936 1
Fe Fe47 1 0.5033 0.4997 0.5002 1
Fe Fe48 1 0.5050 0.0011 0.5020 1
Fe Fe49 1 0.6023 0.0887 0.2440 1
Fe Fe50 1 0.6060 0.5874 0.2466 1
Fe Fe51 1 0.6072 0.5934 0.7570 1
Fe Fe52 1 0.6112 0.0897 0.7529 1
Fe Fe53 1 0.7515 0.7477 0.9941 1
Fe Fe54 1 0.7541 0.2508 0.5018 1
Fe Fe55 1 0.7546 0.7515 0.5022 1
Fe Fe56 1 0.8567 0.9094 0.2471 1
Fe Fe57 1 0.8578 0.4093 0.7542 1
Fe Fe58 1 0.8588 0.9152 0.7552 1
Fe Fe59 1 0.8590 0.4085 0.2490 1
Co Co60 1 0.0023 0.4958 0.9959 1
Co Co61 1 0.0044 0.9999 0.9960 1
Co Co62 1 0.5039 0.9973 0.9972 1
Co Co63 1 0.7568 0.2484 0.9993 1
O O64 1 0.0806 0.0938 0.6433 1
O O65 1 0.0823 0.6010 0.1403 1
O O66 1 0.0839 0.5931 0.6422 1
O O67 1 0.0893 0.1101 0.1433 1
O O68 1 0.1206 0.1172 0.9879 1
O O69 1 0.1225 0.6175 0.9858 1
O O70 1 0.1246 0.6221 0.4926 1
O O71 1 0.1248 0.1230 0.4937 1
O O72 1 0.1320 0.3731 0.0092 1
O O73 1 0.1327 0.3781 0.5093 1
O O74 1 0.1329 0.8780 0.5093 1
O O75 1 0.1372 0.8856 0.0107 1
O O76 1 0.1762 0.4287 0.2397 1
O O77 1 0.1841 0.9405 0.2479 1
O O78 1 0.1865 0.9438 0.7609 1
O O79 1 0.1866 0.4409 0.7615 1
O O80 1 0.1927 0.2059 0.3622 1
O O81 1 0.1941 0.7010 0.3596 1
O O82 1 0.1953 0.2159 0.8622 1
O O83 1 0.1962 0.7178 0.8602 1
O O84 1 0.3292 0.7953 0.6436 1
O O85 1 0.3309 0.7907 0.1363 1
O O86 1 0.3317 0.3014 0.6442 1
O O87 1 0.3345 0.2835 0.1368 1
O O88 1 0.3701 0.1112 0.9878 1
O O89 1 0.3708 0.6161 0.9823 1
O O90 1 0.3749 0.1209 0.4936 1
O O91 1 0.3752 0.6202 0.4937 1
O O92 1 0.3815 0.3817 0.0074 1
O O93 1 0.3826 0.8805 0.5092 1
O O94 1 0.3831 0.3806 0.5092 1
O O95 1 0.3835 0.8829 0.0076 1
O O96 1 0.4257 0.0614 0.2398 1
O O97 1 0.4328 0.5547 0.2471 1
O O98 1 0.4338 0.5729 0.7609 1
O O99 1 0.4369 0.4045 0.3589 1
O O100 1 0.4370 0.0574 0.7515 1
O O101 1 0.4415 0.9069 0.3574 1
O O102 1 0.4474 0.9031 0.8650 1
O O103 1 0.4540 0.3983 0.8605 1
O O104 1 0.5795 0.0885 0.1327 1
O O105 1 0.5811 0.5927 0.6436 1
O O106 1 0.5824 0.5964 0.1375 1
O O107 1 0.5828 0.0925 0.6400 1
O O108 1 0.6213 0.6197 0.9837 1
O O109 1 0.6215 0.1125 0.9856 1
O O110 1 0.6241 0.1228 0.4918 1
O O111 1 0.6242 0.6222 0.4931 1
O O112 1 0.6304 0.8763 0.0047 1
O O113 1 0.6319 0.3781 0.5084 1
O O114 1 0.6321 0.8777 0.5085 1
O O115 1 0.6347 0.3802 0.0069 1
O O116 1 0.6839 0.9403 0.2482 1
O O117 1 0.6846 0.4370 0.2472 1
O O118 1 0.6860 0.9391 0.7600 1
O O119 1 0.6868 0.2043 0.3564 1
O O120 1 0.6873 0.4436 0.7614 1
O O121 1 0.6897 0.7036 0.3588 1
O O122 1 0.6961 0.7201 0.8606 1
O O123 1 0.6989 0.2154 0.8552 1
O O124 1 0.8270 0.2961 0.6409 1
O O125 1 0.8303 0.8000 0.6416 1
O O126 1 0.8304 0.7939 0.1363 1
O O127 1 0.8403 0.2921 0.1415 1
O O128 1 0.8705 0.6160 0.9854 1
O O129 1 0.8745 0.1207 0.4928 1
O O130 1 0.8748 0.6204 0.4936 1
O O131 1 0.8765 0.1123 0.9818 1
O O132 1 0.8821 0.3802 0.5090 1
O O133 1 0.8828 0.8808 0.5091 1
O O134 1 0.8864 0.8869 0.0070 1
O O135 1 0.8903 0.3798 0.0076 1
O O136 1 0.9334 0.0718 0.7593 1
O O137 1 0.9347 0.5614 0.2497 1
O O138 1 0.9353 0.0598 0.2476 1
O O139 1 0.9374 0.5579 0.7520 1
O O140 1 0.9415 0.9050 0.3592 1
O O141 1 0.9426 0.4055 0.3616 1
O O142 1 0.9506 0.3943 0.8596 1
O O143 1 0.9562 0.8990 0.8573 1
] | 0.207 | 0.024 | 0.1109 | 0.0305 |
MP | Na2FeO3 | data_[Na16Fe8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [5.3913]
_cell_length_b [9.3378]
_cell_length_c [10.9576]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.7916]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Na2FeO3]
_chemical_formula_sum '[Na16 Fe8 O24]'
_cell_volume [543.5957]
_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 0.2370 0.9211 0.7497 1
Na Na1 4 0.2404 0.0799 0.2499 1
Na Na2 4 0.2435 0.7481 0.2499 1
Na Na3 2 0.0000 0.0869 0.5000 1
Na Na4 2 0.0000 0.9134 0.0000 1
Fe Fe5 2 0.0000 0.2470 0.0000 1
Fe Fe6 2 0.0000 0.4199 0.5000 1
Fe Fe7 2 0.0000 0.5796 0.0000 1
Fe Fe8 2 0.0000 0.7533 0.5000 1
O O9 4 0.0874 0.4217 0.8987 1
O O10 4 0.0883 0.5952 0.4002 1
O O11 4 0.1423 0.7200 0.9007 1
O O12 4 0.1427 0.8949 0.3981 1
O O13 4 0.1633 0.0978 0.8976 1
O O14 4 0.1667 0.2714 0.3989 1
] | 0.353 | 0.023 | 0.1621 | 0.0295 |
MP | Na2V2(PO4)3 | data_[Na8V8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.6136]
_cell_length_b [9.0551]
_cell_length_c [15.0521]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.7720]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2V2(PO4)3]
_chemical_formula_sum '[Na8 V8 P12 O48]'
_cell_volume [964.3819]
_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 0.0312 0.1999 0.8362 1
Na Na1 4 0.4002 0.2089 0.6763 1
V V2 4 0.1457 0.5354 0.8918 1
V V3 4 0.3554 0.5340 0.6060 1
P P4 4 0.0364 0.1150 0.1479 1
P P5 4 0.2519 0.6113 0.1455 1
P P6 4 0.4689 0.2486 0.4970 1
O O7 4 0.0121 0.2219 0.6702 1
O O8 4 0.0789 0.5755 0.1508 1
O O9 4 0.0852 0.0161 0.2452 1
O O10 4 0.1457 0.5486 0.4515 1
O O11 4 0.1986 0.5597 0.0340 1
O O12 4 0.1988 0.1064 0.1323 1
O O13 4 0.2861 0.7207 0.6631 1
O O14 4 0.2886 0.1519 0.4387 1
O O15 4 0.3583 0.6428 0.9287 1
O O16 4 0.4248 0.5216 0.2332 1
O O17 4 0.4595 0.1471 0.0733 1
O O18 4 0.4833 0.1728 0.9117 1
] | 0.955 | 0.036 | 0.3066 | 0.042 |
MP | LiAlGe | data_[Li4Al4Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.0191]
_cell_length_b [6.0191]
_cell_length_c [6.0191]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [LiAlGe]
_chemical_formula_sum '[Li4 Al4 Ge4]'
_cell_volume [218.0644]
_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
Al Al1 4 0.0000 0.0000 0.0000 1
Ge Ge2 4 0.2500 0.2500 0.7500 1
] | 0.053 | 0.0 | 0.0394 | 0.0 |
MP | Mn(GaSe2)2 | data_[Mn2Ga4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Ga 1.8100 1.3000 0.7600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [5.7162]
_cell_length_b [5.7162]
_cell_length_c [10.9715]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Mn(GaSe2)2]
_chemical_formula_sum '[Mn2 Ga4 Se8]'
_cell_volume [358.4916]
_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 0.0000 0.0000 0.0000 1
Ga Ga1 2 0.0000 0.0000 0.5000 1
Ga Ga2 2 0.0000 0.5000 0.7500 1
Se Se3 8 0.2336 0.2529 0.3661 1
] | 0.857 | 0.0 | 0.2876 | 0.0 |
MP | Sb3H18C6N | data_[Sb12H72C24N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.4072]
_cell_length_b [6.8379]
_cell_length_c [17.3219]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.1126]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sb3H18C6N]
_chemical_formula_sum '[Sb12 H72 C24 N4]'
_cell_volume [1442.0130]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.1453 0.6174 0.7433 1
Sb Sb1 4 0.2454 0.7022 0.9496 1
Sb Sb2 4 0.4176 0.6893 0.3100 1
H H3 4 0.0345 0.7158 0.3725 1
H H4 4 0.0397 0.6975 0.4763 1
H H5 4 0.0917 0.5017 0.4252 1
H H6 4 0.0972 0.5099 0.1865 1
H H7 4 0.1092 0.6685 0.1063 1
H H8 4 0.1268 0.1264 0.3940 1
H H9 4 0.1324 0.1071 0.4981 1
H H10 4 0.2028 0.0679 0.1160 1
H H11 4 0.2308 0.5801 0.1698 1
H H12 4 0.2485 0.1992 0.4620 1
H H13 4 0.2595 0.2012 0.2036 1
H H14 4 0.3240 0.5207 0.6799 1
H H15 4 0.3746 0.1938 0.8434 1
H H16 4 0.3917 0.2269 0.5861 1
H H17 4 0.3965 0.0532 0.9327 1
H H18 4 0.4597 0.0023 0.6191 1
H H19 4 0.4888 0.6330 0.6079 1
H H20 4 0.4939 0.6463 0.9551 1
C C21 4 0.0824 0.6611 0.4282 1
C C22 4 0.1456 0.6276 0.1670 1
C C23 4 0.1799 0.0952 0.4510 1
C C24 4 0.2456 0.0547 0.1775 1
C C25 4 0.4258 0.0816 0.8780 1
C C26 4 0.4710 0.1513 0.5984 1
N N27 4 0.2704 0.7045 0.8344 1
] | 3.399 | 0.175 | 0.5781 | 0.1414 |
MP | MgAlFeO4 | data_[Mg4Al4Fe4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.8501]
_cell_length_b [5.8769]
_cell_length_c [8.3400]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [MgAlFeO4]
_chemical_formula_sum '[Mg4 Al4 Fe4 O16]'
_cell_volume [286.7330]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.0000 0.0000 1
Al Al1 4 0.2500 0.2500 0.7500 1
Fe Fe2 4 0.0000 0.2500 0.3831 1
O O3 8 0.0000 0.0251 0.7506 1
O O4 8 0.2420 0.2500 0.9790 1
] | 2.516 | 0.067 | 0.507 | 0.0682 |
MP | Sr2YAlV2O7 | data_[Sr8Y4Al4V8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Y 1.2200 1.8000 1.0400
Al 1.6100 1.2500 0.6750
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.1032]
_cell_length_b [22.1759]
_cell_length_c [5.6383]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.8684]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Sr2YAlV2O7]
_chemical_formula_sum '[Sr8 Y4 Al4 V8 O28]'
_cell_volume [730.4322]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.2238 0.0930 0.9625 1
Sr Sr1 4 0.2787 0.4071 0.0175 1
Y Y2 4 0.2472 0.2502 0.9865 1
Al Al3 2 0.1722 0.5000 0.4314 1
Al Al4 2 0.3278 0.0000 0.5867 1
V V5 4 0.2495 0.3285 0.4792 1
V V6 4 0.2516 0.1749 0.4814 1
O O7 4 0.0414 0.3238 0.9638 1
O O8 4 0.0507 0.1827 0.5697 1
O O9 4 0.1902 0.0698 0.4033 1
O O10 4 0.3083 0.4298 0.5223 1
O O11 4 0.4423 0.1770 0.3744 1
O O12 4 0.4645 0.3165 0.9937 1
O O13 2 0.0765 0.5000 0.6420 1
O O14 2 0.4260 0.0000 0.9908 1
] | 0.706 | 0.114 | 0.2556 | 0.1026 |
MP | Ca8Si5O18 | data_[Ca32Si20O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [5.1387]
_cell_length_b [11.5218]
_cell_length_c [28.9405]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Ca8Si5O18]
_chemical_formula_sum '[Ca32 Si20 O72]'
_cell_volume [1713.4619]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.0024 0.2170 0.4422 1
Ca Ca1 8 0.0058 0.4896 0.1222 1
Ca Ca2 8 0.0069 0.2153 0.6694 1
Ca Ca3 4 0.0000 0.4857 0.7500 1
Ca Ca4 4 0.0000 0.5000 0.0000 1
Si Si5 8 0.0596 0.0947 0.3271 1
Si Si6 8 0.0722 0.0951 0.5577 1
Si Si7 4 0.0000 0.2621 0.2500 1
O O8 8 0.1767 0.3435 0.2174 1
O O9 8 0.1891 0.1722 0.2814 1
O O10 8 0.1921 0.0332 0.8203 1
O O11 8 0.2001 0.1567 0.3718 1
O O12 8 0.2016 0.1584 0.5115 1
O O13 8 0.2044 0.1640 0.6023 1
O O14 8 0.2055 0.0371 0.0598 1
O O15 8 0.2437 0.4008 0.6763 1
O O16 8 0.2475 0.0947 0.9407 1
] | 4.779 | 0.001 | 0.6618 | 0.0024 |
MP | K5FeO4 | data_[K40Fe8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.7881]
_cell_length_b [20.5840]
_cell_length_c [11.5300]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [K5FeO4]
_chemical_formula_sum '[K40 Fe8 O32]'
_cell_volume [1611.0387]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0735 0.1346 0.7972 1
K K1 8 0.0757 0.0009 0.3529 1
K K2 8 0.0839 0.0658 0.0637 1
K K3 8 0.1060 0.6746 0.1718 1
K K4 8 0.1100 0.7479 0.9162 1
Fe Fe5 8 0.1782 0.1245 0.5356 1
O O6 8 0.1051 0.6174 0.9560 1
O O7 8 0.2043 0.5515 0.6146 1
O O8 8 0.2403 0.7036 0.6153 1
O O9 8 0.2452 0.6281 0.3733 1
] | 2.299 | 0.0 | 0.4864 | 0.0 |
MP | Ca3N2 | data_[Ca18N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [6.1966]
_cell_length_b [6.1966]
_cell_length_c [16.6545]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Ca3N2]
_chemical_formula_sum '[Ca18 N12]'
_cell_volume [553.8221]
_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
[
Ca Ca0 18 0.0000 0.3001 0.7500 1
N N1 12 0.0000 0.0000 0.1465 1
] | 0.779 | 0.017 | 0.2715 | 0.0232 |
MP | Ta2MnO6 | data_[Ta4Mn2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [4.8336]
_cell_length_b [4.8336]
_cell_length_c [9.3803]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Ta2MnO6]
_chemical_formula_sum '[Ta4 Mn2 O12]'
_cell_volume [219.1549]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 4 0.0000 0.0000 0.3321 1
Mn Mn1 2 0.0000 0.0000 0.0000 1
O O2 8 0.2074 0.7926 0.1823 1
O O3 4 0.1844 0.8156 0.5000 1
] | 2.231 | 0.006 | 0.4796 | 0.0101 |
MP | KLiCoO2 | data_[K4Li4Co4O8]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.9074]
_cell_length_b [3.3888]
_cell_length_c [8.3665]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.5846]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KLiCoO2]
_chemical_formula_sum '[K4 Li4 Co4 O8]'
_cell_volume [266.2278]
_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 0.1645 0.0000 0.1275 1
Li Li1 4 0.1603 0.5000 0.4449 1
Co Co2 4 0.0389 0.0000 0.6787 1
O O3 4 0.0381 0.5000 0.8035 1
O O4 4 0.1645 0.0000 0.5642 1
] | 1.658 | 0.01 | 0.4146 | 0.0152 |
MP | RbPrSe2O13 | data_[Rb4Pr4Se8O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Pr 1.1300 1.8500 1.0600
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6760]
_cell_length_b [9.6267]
_cell_length_c [19.4648]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.5649]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbPrSe2O13]
_chemical_formula_sum '[Rb4 Pr4 Se8 O52]'
_cell_volume [1240.0758]
_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 0.3113 0.0198 0.6307 1
Pr Pr1 4 0.2451 0.0811 0.8664 1
Se Se2 4 0.1366 0.7494 0.7669 1
Se Se3 4 0.3493 0.7184 0.4881 1
O O4 4 0.0087 0.2068 0.6747 1
O O5 4 0.0111 0.7342 0.6859 1
O O6 4 0.1585 0.1838 0.4494 1
O O7 4 0.1789 0.0188 0.1203 1
O O8 4 0.1988 0.6525 0.0023 1
O O9 4 0.1999 0.0759 0.4197 1
O O10 4 0.2048 0.5809 0.2755 1
O O11 4 0.2194 0.5748 0.4578 1
O O12 4 0.3370 0.0434 0.1589 1
O O13 4 0.3476 0.6513 0.7715 1
O O14 4 0.4669 0.2388 0.8065 1
O O15 4 0.4731 0.6722 0.5681 1
O O16 4 0.4808 0.2468 0.5639 1
] | 0.479 | 0.504 | 0.1993 | 0.2973 |
MP | La2W2O9 | data_[La4W4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.1688]
_cell_length_b [7.4404]
_cell_length_c [7.4524]
_cell_angle_alpha [70.8610]
_cell_angle_beta [84.7895]
_cell_angle_gamma [83.4755]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [La2W2O9]
_chemical_formula_sum '[La4 W4 O18]'
_cell_volume [372.4844]
_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
[
La La0 2 0.1580 0.2564 0.1509 1
La La1 2 0.3759 0.7274 0.5896 1
W W2 2 0.1563 0.2008 0.6444 1
W W3 2 0.2759 0.7293 0.0592 1
O O4 2 0.0158 0.2706 0.8462 1
O O5 2 0.0229 0.7127 0.5307 1
O O6 2 0.1469 0.9444 0.7963 1
O O7 2 0.1823 0.5860 0.9110 1
O O8 2 0.2723 0.9145 0.1732 1
O O9 2 0.3173 0.0971 0.4687 1
O O10 2 0.3398 0.5144 0.2507 1
O O11 2 0.3431 0.3515 0.6402 1
O O12 2 0.4900 0.7665 0.9060 1
] | 3.449 | 0.016 | 0.5816 | 0.0221 |
MP | K2Ti(CuS2)2 | data_[K4Ti2Cu4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ti 1.5400 1.4000 0.8517
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P4_2/mcm]
_cell_length_a [5.5463]
_cell_length_b [5.5463]
_cell_length_c [12.9546]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [132]
_chemical_formula_structural [K2Ti(CuS2)2]
_chemical_formula_sum '[K4 Ti2 Cu4 S8]'
_cell_volume [398.5077]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.2597 0.2597 0.0000 1
Ti Ti1 2 0.0000 0.0000 0.2500 1
Cu Cu2 4 0.0000 0.5000 0.2500 1
S S3 8 0.2396 0.2396 0.3496 1
] | 1.674 | 0.0 | 0.4166 | 0.0 |
MP | Sn2P3O10 | data_[Sn8P12O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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/c]
_cell_length_a [12.6258]
_cell_length_b [8.0385]
_cell_length_c [9.7747]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.4252]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sn2P3O10]
_chemical_formula_sum '[Sn8 P12 O40]'
_cell_volume [964.9494]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.1472 0.0523 0.9520 1
Sn Sn1 4 0.4090 0.6078 0.2664 1
P P2 4 0.0529 0.0809 0.2723 1
P P3 4 0.2646 0.5746 0.9080 1
P P4 4 0.3510 0.2179 0.9550 1
O O5 4 0.0642 0.5218 0.2368 1
O O6 4 0.0673 0.1089 0.1219 1
O O7 4 0.0808 0.2241 0.3752 1
O O8 4 0.1352 0.5671 0.8428 1
O O9 4 0.2816 0.6135 0.0620 1
O O10 4 0.2873 0.1918 0.0708 1
O O11 4 0.3014 0.0827 0.8418 1
O O12 4 0.3070 0.6980 0.8168 1
O O13 4 0.3118 0.1032 0.3786 1
O O14 4 0.4735 0.2199 0.9979 1
] | 0.355 | 0.128 | 0.1628 | 0.112 |
MP | Ge19(PCl)4 | data_[Ge38P8Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
P 2.1900 1.0000 0.5500
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-43n]
_cell_length_a [10.5147]
_cell_length_b [10.5147]
_cell_length_c [10.5147]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [218]
_chemical_formula_structural [Ge19(PCl)4]
_chemical_formula_sum '[Ge38 P8 Cl8]'
_cell_volume [1162.4875]
_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
[
Ge Ge0 24 0.0020 0.1182 0.3072 1
Ge Ge1 8 0.1847 0.1847 0.8153 1
Ge Ge2 6 0.0000 0.2500 0.5000 1
P P3 8 0.1844 0.1844 0.1844 1
Cl Cl4 6 0.0000 0.5000 0.2500 1
Cl Cl5 2 0.0000 0.0000 0.0000 1
] | 1.65 | 0.0 | 0.4135 | 0.0 |
MP | AlGaAs2 | data_[Al3Ga3As6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Ga 1.8100 1.3000 0.7600
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.0586]
_cell_length_b [4.0586]
_cell_length_c [19.8734]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [AlGaAs2]
_chemical_formula_sum '[Al3 Ga3 As6]'
_cell_volume [283.4992]
_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
[
Al Al0 3 0.0000 0.0000 0.9999 1
Ga Ga1 3 0.0000 0.0000 0.5001 1
As As2 3 0.0000 0.0000 0.1248 1
As As3 3 0.0000 0.0000 0.6253 1
] | 0.7 | 0.0 | 0.2543 | 0.0 |
MP | Na2Mg5(PO4)4 | data_[Na2Mg5P4O16]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2231]
_cell_length_b [8.0157]
_cell_length_c [8.2165]
_cell_angle_alpha [110.7456]
_cell_angle_beta [90.3387]
_cell_angle_gamma [101.9379]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na2Mg5(PO4)4]
_chemical_formula_sum '[Na2 Mg5 P4 O16]'
_cell_volume [313.5563]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.4371 0.9621 0.7054 1
Mg Mg1 2 0.0938 0.2549 0.7804 1
Mg Mg2 2 0.3645 0.5915 0.3280 1
Mg Mg3 1 0.0000 0.0000 0.0000 1
P P4 2 0.1308 0.2128 0.4300 1
P P5 2 0.3804 0.6981 0.9731 1
O O6 2 0.0667 0.0301 0.2670 1
O O7 2 0.1150 0.7525 0.4699 1
O O8 2 0.2424 0.6731 0.1356 1
O O9 2 0.2565 0.8296 0.9181 1
O O10 2 0.2667 0.3688 0.3765 1
O O11 2 0.3204 0.2165 0.9667 1
O O12 2 0.3253 0.1861 0.5625 1
O O13 2 0.3426 0.5079 0.8260 1
] | 4.937 | 0.003 | 0.67 | 0.0058 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.