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 | NaZnAs | data_[Na2Zn2As2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.1927]
_cell_length_b [4.1927]
_cell_length_c [7.1543]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [NaZnAs]
_chemical_formula_sum '[Na2 Zn2 As2]'
_cell_volume [125.7649]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.5000 0.6486 1
Zn Zn1 2 0.0000 0.0000 0.0000 1
As As2 2 0.0000 0.5000 0.2175 1
] | 0.358 | 0.0 | 0.1637 | 0.0 |
MP | LiTaGeO5 | data_[Li4Ta4Ge4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ta 1.5000 1.4500 0.8200
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.6718]
_cell_length_b [8.2211]
_cell_length_c [7.5683]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.4609]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiTaGeO5]
_chemical_formula_sum '[Li4 Ta4 Ge4 O20]'
_cell_volume [415.6173]
_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 0.3084 0.7500 1
Ta Ta1 4 0.0000 0.0000 0.0000 1
Ge Ge2 4 0.0000 0.3595 0.2500 1
O O3 8 0.0018 0.2365 0.0594 1
O O4 8 0.1986 0.4984 0.8502 1
O O5 4 0.0000 0.0665 0.7500 1
] | 3.751 | 0.006 | 0.602 | 0.0101 |
MP | Na5Tb4Si4O16F | data_[Na10Tb8Si8O32F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Tb 1.1000 1.7500 0.9815
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [11.7429]
_cell_length_b [11.7429]
_cell_length_c [5.4510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Na5Tb4Si4O16F]
_chemical_formula_sum '[Na10 Tb8 Si8 O32 F2]'
_cell_volume [751.6710]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0895 0.3950 0.4928 1
Na Na1 2 0.0000 0.0000 0.0000 1
Tb Tb2 8 0.1157 0.8170 0.4783 1
Si Si3 8 0.1034 0.2469 0.9896 1
O O4 8 0.0346 0.2058 0.7424 1
O O5 8 0.0482 0.1881 0.2352 1
O O6 8 0.1089 0.3869 0.0125 1
O O7 8 0.2029 0.7648 0.0613 1
F F8 2 0.0000 0.0000 0.5000 1
] | 4.706 | 0.0 | 0.658 | 0.0 |
MP | K2YTi(PO4)3 | data_[K16Y8Ti8P24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Y 1.2200 1.8000 1.0400
Ti 1.5400 1.4000 0.8517
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [10.2994]
_cell_length_b [10.3543]
_cell_length_c [20.6010]
_cell_angle_alpha [90.0110]
_cell_angle_beta [90.0554]
_cell_angle_gamma [90.0588]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K2YTi(PO4)3]
_chemical_formula_sum '[K16 Y8 Ti8 P24 O96]'
_cell_volume [2196.9452]
_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 1 0.0709 0.9238 0.0309 1
K K1 1 0.0726 0.9304 0.5343 1
K K2 1 0.1995 0.2037 0.8504 1
K K3 1 0.1995 0.2074 0.3519 1
K K4 1 0.2965 0.7046 0.6463 1
K K5 1 0.3007 0.6994 0.1471 1
K K6 1 0.4278 0.4398 0.4643 1
K K7 1 0.4343 0.4345 0.9660 1
K K8 1 0.5609 0.0674 0.7151 1
K K9 1 0.5649 0.0660 0.2148 1
K K10 1 0.7038 0.7992 0.3981 1
K K11 1 0.7042 0.8000 0.8974 1
K K12 1 0.7970 0.2947 0.6005 1
K K13 1 0.8008 0.2923 0.1013 1
K K14 1 0.9284 0.5747 0.2813 1
K K15 1 0.9320 0.5752 0.7810 1
Y Y16 1 0.0833 0.5831 0.4555 1
Y Y17 1 0.0870 0.5821 0.9566 1
Y Y18 1 0.3477 0.8551 0.8244 1
Y Y19 1 0.3497 0.8552 0.3259 1
Y Y20 1 0.4209 0.0887 0.5386 1
Y Y21 1 0.6541 0.6434 0.0748 1
Y Y22 1 0.9144 0.9187 0.2064 1
Y Y23 1 0.9153 0.9162 0.7088 1
Ti Ti24 1 0.1393 0.3533 0.6769 1
Ti Ti25 1 0.1454 0.3510 0.1784 1
Ti Ti26 1 0.4140 0.0864 0.0415 1
Ti Ti27 1 0.5844 0.4151 0.7920 1
Ti Ti28 1 0.5868 0.4155 0.2903 1
Ti Ti29 1 0.6467 0.6414 0.5723 1
Ti Ti30 1 0.8508 0.1464 0.4286 1
Ti Ti31 1 0.8557 0.1485 0.9280 1
P P32 1 0.0309 0.8852 0.8730 1
P P33 1 0.0331 0.8909 0.3708 1
P P34 1 0.1159 0.2613 0.5210 1
P P35 1 0.1286 0.2592 0.0218 1
P P36 1 0.2303 0.0494 0.6850 1
P P37 1 0.2357 0.0431 0.1809 1
P P38 1 0.2717 0.5278 0.8059 1
P P39 1 0.2737 0.5274 0.3062 1
P P40 1 0.3791 0.7790 0.9848 1
P P41 1 0.3857 0.7581 0.4843 1
P P42 1 0.4570 0.3644 0.1362 1
P P43 1 0.4606 0.3821 0.6378 1
P P44 1 0.5444 0.1353 0.8865 1
P P45 1 0.5474 0.1406 0.3798 1
P P46 1 0.6239 0.7226 0.2350 1
P P47 1 0.6246 0.7191 0.7287 1
P P48 1 0.7262 0.9728 0.0562 1
P P49 1 0.7375 0.9535 0.5588 1
P P50 1 0.7550 0.4572 0.4356 1
P P51 1 0.7656 0.4562 0.9305 1
P P52 1 0.8700 0.2401 0.7718 1
P P53 1 0.8731 0.2432 0.2731 1
P P54 1 0.9592 0.6168 0.6178 1
P P55 1 0.9705 0.6120 0.1213 1
O O56 1 0.0061 0.6401 0.0507 1
O O57 1 0.0065 0.7671 0.9162 1
O O58 1 0.0109 0.6495 0.5504 1
O O59 1 0.0126 0.7724 0.4147 1
O O60 1 0.0186 0.1972 0.9798 1
O O61 1 0.0360 0.4993 0.6471 1
O O62 1 0.0660 0.5069 0.1492 1
O O63 1 0.0831 0.2661 0.5951 1
O O64 1 0.0837 0.2655 0.0940 1
O O65 1 0.0957 0.9978 0.6672 1
O O66 1 0.1006 0.9921 0.1633 1
O O67 1 0.1487 0.3958 0.4957 1
O O68 1 0.1638 0.3930 0.9956 1
O O69 1 0.1712 0.9359 0.8783 1
O O70 1 0.1734 0.9422 0.3751 1
O O71 1 0.2013 0.5073 0.3706 1
O O72 1 0.2020 0.5069 0.8708 1
O O73 1 0.2042 0.4384 0.7550 1
O O74 1 0.2075 0.4343 0.2565 1
O O75 1 0.2229 0.1977 0.7018 1
O O76 1 0.2274 0.1875 0.2030 1
O O77 1 0.2287 0.1690 0.5074 1
O O78 1 0.2449 0.7156 0.9918 1
O O79 1 0.2501 0.1702 0.0148 1
O O80 1 0.2620 0.6684 0.7827 1
O O81 1 0.2647 0.6680 0.2828 1
O O82 1 0.2699 0.6671 0.4947 1
O O83 1 0.2849 0.9843 0.7461 1
O O84 1 0.2990 0.9659 0.2363 1
O O85 1 0.3111 0.4060 0.1379 1
O O86 1 0.3137 0.4194 0.6369 1
O O87 1 0.3247 0.0265 0.6291 1
O O88 1 0.3270 0.0265 0.1211 1
O O89 1 0.3528 0.8958 0.5052 1
O O90 1 0.3648 0.9264 0.0027 1
O O91 1 0.4165 0.4868 0.8150 1
O O92 1 0.4175 0.4843 0.3143 1
O O93 1 0.4323 0.7687 0.9149 1
O O94 1 0.4350 0.7536 0.4137 1
O O95 1 0.4680 0.0296 0.3507 1
O O96 1 0.4700 0.0270 0.8522 1
O O97 1 0.4702 0.7124 0.0327 1
O O98 1 0.4713 0.2380 0.0959 1
O O99 1 0.4869 0.2590 0.5986 1
O O100 1 0.4901 0.1611 0.9558 1
O O101 1 0.4957 0.1810 0.4466 1
O O102 1 0.4959 0.7041 0.5299 1
O O103 1 0.5102 0.3580 0.7086 1
O O104 1 0.5110 0.7878 0.7618 1
O O105 1 0.5117 0.3423 0.2058 1
O O106 1 0.5290 0.2601 0.8445 1
O O107 1 0.5307 0.7889 0.2818 1
O O108 1 0.5354 0.4688 0.1010 1
O O109 1 0.5361 0.2554 0.3319 1
O O110 1 0.5410 0.4921 0.6052 1
O O111 1 0.5724 0.7307 0.1651 1
O O112 1 0.5821 0.0156 0.0636 1
O O113 1 0.5975 0.7219 0.6539 1
O O114 1 0.6026 0.0025 0.5771 1
O O115 1 0.6387 0.5771 0.7527 1
O O116 1 0.6396 0.5760 0.2539 1
O O117 1 0.6609 0.4735 0.3770 1
O O118 1 0.6738 0.4736 0.8709 1
O O119 1 0.6909 0.0946 0.8883 1
O O120 1 0.6926 0.0974 0.3832 1
O O121 1 0.6943 0.5355 0.4934 1
O O122 1 0.7015 0.5322 0.9859 1
O O123 1 0.7349 0.8058 0.5412 1
O O124 1 0.7358 0.8329 0.0318 1
O O125 1 0.7500 0.3310 0.7652 1
O O126 1 0.7511 0.7901 0.7448 1
O O127 1 0.7565 0.3387 0.2666 1
O O128 1 0.7572 0.7872 0.2426 1
O O129 1 0.7639 0.3129 0.4569 1
O O130 1 0.7738 0.3119 0.9524 1
O O131 1 0.7882 0.0331 0.4994 1
O O132 1 0.7938 0.0665 0.0074 1
O O133 1 0.7947 0.9911 0.1218 1
O O134 1 0.8124 0.5783 0.6142 1
O O135 1 0.8309 0.5586 0.1266 1
O O136 1 0.8326 0.9777 0.6146 1
O O137 1 0.8329 0.1068 0.7451 1
O O138 1 0.8354 0.1102 0.2463 1
O O139 1 0.8887 0.5121 0.4176 1
O O140 1 0.9005 0.5074 0.9130 1
O O141 1 0.9162 0.2328 0.8439 1
O O142 1 0.9168 0.2370 0.3457 1
O O143 1 0.9372 0.9933 0.8996 1
O O144 1 0.9409 0.9994 0.3972 1
O O145 1 0.9812 0.3012 0.7304 1
O O146 1 0.9839 0.7291 0.6647 1
O O147 1 0.9849 0.3022 0.2309 1
O O148 1 0.9920 0.7331 0.1630 1
O O149 1 0.9941 0.2050 0.4849 1
O O150 1 0.9941 0.8592 0.3011 1
O O151 1 0.9945 0.8533 0.8029 1
] | 2.559 | 0.005 | 0.5109 | 0.0088 |
MP | CaMoN3 | data_[Ca4Mo4N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mo 2.1600 1.4500 0.7750
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.4902]
_cell_length_b [3.7099]
_cell_length_c [6.4247]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.9345]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaMoN3]
_chemical_formula_sum '[Ca4 Mo4 N12]'
_cell_volume [287.6471]
_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 0.1239 0.5000 0.3313 1
Mo Mo1 4 0.1519 0.0000 0.8571 1
N N2 4 0.0001 0.0000 0.1056 1
N N3 4 0.1562 0.0000 0.5813 1
N N4 4 0.1789 0.5000 0.9885 1
] | 0.873 | 0.0 | 0.2908 | 0.0 |
MP | K4CO4 | data_[K8C2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [7.4888]
_cell_length_b [7.4888]
_cell_length_c [5.4835]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [K4CO4]
_chemical_formula_sum '[K8 C2 O8]'
_cell_volume [307.5267]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.1229 0.7711 0.6839 1
C C1 2 0.0000 0.5000 0.2500 1
O O2 8 0.0392 0.6517 0.1006 1
] | 1.79 | 0.195 | 0.4309 | 0.1532 |
MP | Ca3Al2S(OF)8 | data_[Ca12Al8S4O32F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.0292]
_cell_length_b [8.6474]
_cell_length_c [10.3525]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0467]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca3Al2S(OF)8]
_chemical_formula_sum '[Ca12 Al8 S4 O32 F32]'
_cell_volume [1255.1182]
_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 0.2469 0.2744 0.7996 1
Ca Ca1 4 0.0000 0.0082 0.2500 1
Al Al2 8 0.1935 0.0778 0.5105 1
S S3 4 0.0000 0.3625 0.7500 1
O O4 8 0.0412 0.4577 0.6467 1
O O5 8 0.0755 0.2785 0.1626 1
O O6 8 0.0760 0.2541 0.8061 1
O O7 8 0.2065 0.2910 0.5346 1
F F8 8 0.0826 0.0349 0.5721 1
F F9 8 0.1418 0.0987 0.3460 1
F F10 8 0.2367 0.1089 0.9754 1
F F11 8 0.2499 0.4516 0.3246 1
] | 0.691 | 0.34 | 0.2522 | 0.2279 |
MP | LaB5O9 | data_[La4B20O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.5046]
_cell_length_b [11.8244]
_cell_length_c [8.2634]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2803]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LaB5O9]
_chemical_formula_sum '[La4 B20 O36]'
_cell_volume [613.0930]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.2502 0.1741 0.8600 1
B B1 4 0.1468 0.0360 0.2445 1
B B2 4 0.1878 0.6304 0.4079 1
B B3 4 0.2262 0.7487 0.6690 1
B B4 4 0.2893 0.0553 0.5457 1
B B5 4 0.4808 0.5980 0.2743 1
O O6 4 0.0663 0.5260 0.3387 1
O O7 4 0.1107 0.7222 0.2809 1
O O8 4 0.1374 0.6614 0.5646 1
O O9 4 0.2205 0.5112 0.9029 1
O O10 4 0.2432 0.1678 0.5492 1
O O11 4 0.2809 0.0984 0.1740 1
O O12 4 0.3980 0.0095 0.6981 1
O O13 4 0.4134 0.6990 0.1640 1
O O14 4 0.4155 0.6130 0.4305 1
] | 4.5 | 0.0 | 0.6469 | 0.0 |
MP | Ca9Co(PO4)7 | data_[Ca54Co6P42O168]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [10.4640]
_cell_length_b [10.4640]
_cell_length_c [37.2828]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [Ca9Co(PO4)7]
_chemical_formula_sum '[Ca54 Co6 P42 O168]'
_cell_volume [3535.3950]
_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 0.0546 0.5197 0.5993 1
Ca Ca1 18 0.0587 0.5195 0.4916 1
Ca Ca2 18 0.1771 0.3795 0.2316 1
Co Co3 6 0.0000 0.0000 0.0003 1
P P4 18 0.0168 0.4918 0.8032 1
P P5 18 0.1535 0.8107 0.5309 1
P P6 6 0.0000 0.0000 0.2718 1
O O7 18 0.0057 0.7267 0.6124 1
O O8 18 0.0161 0.2872 0.3767 1
O O9 18 0.0163 0.2522 0.6221 1
O O10 18 0.0231 0.1519 0.2590 1
O O11 18 0.0612 0.4815 0.8416 1
O O12 18 0.0753 0.9050 0.5372 1
O O13 18 0.1150 0.4151 0.5519 1
O O14 18 0.1737 0.0841 0.4662 1
O O15 18 0.1851 0.3760 0.9907 1
O O16 6 0.0000 0.0000 0.3135 1
] | 0.845 | 0.005 | 0.2852 | 0.0088 |
MP | CdH4(C2O3)2 | data_[Cd9H36C36O54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [11.9466]
_cell_length_b [11.9466]
_cell_length_c [15.1404]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [CdH4(C2O3)2]
_chemical_formula_sum '[Cd9 H36 C36 O54]'
_cell_volume [1871.3514]
_cell_formula_units_Z [9]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 9 0.0000 0.5000 0.5000 1
H H1 18 0.0224 0.2227 0.0375 1
H H2 18 0.0673 0.1795 0.1254 1
C C3 18 0.0244 0.4308 0.9814 1
C C4 18 0.0544 0.5587 0.9476 1
O O5 18 0.0081 0.8379 0.9116 1
O O6 18 0.0133 0.6261 0.3737 1
O O7 18 0.0385 0.8260 0.2171 1
] | 2.684 | 0.177 | 0.522 | 0.1426 |
MP | SiO2 | data_[Si8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [9.0256]
_cell_length_b [9.0256]
_cell_length_c [5.2712]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si8 O16]'
_cell_volume [429.3948]
_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
[
Si Si0 8 0.1767 0.1767 0.0000 1
O O1 8 0.0000 0.2089 0.0000 1
O O2 8 0.2500 0.2500 0.2500 1
] | 5.53 | 0.019 | 0.6985 | 0.0254 |
MP | Sm2Sn2O7 | data_[Sm16Sn16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.6361]
_cell_length_b [10.6361]
_cell_length_c [10.6361]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Sm2Sn2O7]
_chemical_formula_sum '[Sm16 Sn16 O56]'
_cell_volume [1203.2308]
_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
[
Sm Sm0 16 0.1250 0.1250 0.6250 1
Sn Sn1 16 0.1250 0.1250 0.1250 1
O O2 48 0.0000 0.0000 0.2110 1
O O3 8 0.0000 0.0000 0.5000 1
] | 2.735 | 0.0 | 0.5264 | 0.0 |
MP | LiCoPO4 | data_[Li18Co18P18O72]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [13.8858]
_cell_length_b [13.8858]
_cell_length_c [9.2541]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [LiCoPO4]
_chemical_formula_sum '[Li18 Co18 P18 O72]'
_cell_volume [1545.2718]
_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
[
Li Li0 9 0.0212 0.2125 0.0867 1
Li Li1 9 0.1412 0.6794 0.2499 1
Co Co2 9 0.0125 0.2087 0.7525 1
Co Co3 9 0.1378 0.6861 0.9168 1
P P4 9 0.0134 0.2094 0.4178 1
P P5 9 0.1361 0.6786 0.5827 1
O O6 9 0.0021 0.3154 0.4149 1
O O7 9 0.0214 0.6734 0.5828 1
O O8 9 0.0727 0.2055 0.5584 1
O O9 9 0.0788 0.2071 0.2823 1
O O10 9 0.1094 0.2188 0.9170 1
O O11 9 0.2018 0.7375 0.4440 1
O O12 9 0.2035 0.7417 0.7199 1
O O13 9 0.2129 0.1061 0.4168 1
] | 2.925 | 0.007 | 0.5422 | 0.0115 |
MP | CaV(Si2O7)2 | data_[Ca4V4Si16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
V 1.6300 1.3500 0.7775
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [13.5668]
_cell_length_b [10.5972]
_cell_length_c [9.0575]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [CaV(Si2O7)2]
_chemical_formula_sum '[Ca4 V4 Si16 O56]'
_cell_volume [1302.1978]
_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 0.0000 0.2223 0.7939 1
V V1 4 0.0000 0.0481 0.1148 1
Si Si2 8 0.2155 0.1002 0.6486 1
Si Si3 8 0.2170 0.1441 0.9892 1
O O4 8 0.0473 0.4399 0.8373 1
O O5 8 0.0950 0.0828 0.6450 1
O O6 8 0.0954 0.1345 0.9956 1
O O7 8 0.2355 0.4693 0.5884 1
O O8 8 0.2479 0.2184 0.5459 1
O O9 8 0.2500 0.1301 0.8170 1
O O10 4 0.0000 0.1179 0.2729 1
O O11 4 0.0000 0.3447 0.5928 1
] | 0.348 | 0.481 | 0.1605 | 0.2883 |
MP | Al2Tl3(PO4)3 | data_[Al8Tl12P12O48]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.2230]
_cell_length_b [18.0611]
_cell_length_c [10.5462]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Al2Tl3(PO4)3]
_chemical_formula_sum '[Al8 Tl12 P12 O48]'
_cell_volume [1185.3431]
_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 8 0.2427 0.5828 0.4170 1
Tl Tl1 8 0.2351 0.1414 0.3420 1
Tl Tl2 4 0.2341 0.2500 0.6405 1
P P3 8 0.2487 0.5403 0.1273 1
P P4 4 0.2419 0.2500 0.0062 1
O O5 8 0.0396 0.5780 0.0746 1
O O6 8 0.0704 0.0930 0.5904 1
O O7 8 0.2116 0.5380 0.5700 1
O O8 8 0.2386 0.5289 0.2724 1
O O9 8 0.2464 0.1825 0.9130 1
O O10 4 0.0341 0.2500 0.0860 1
O O11 4 0.0577 0.7500 0.5876 1
] | 3.493 | 0.013 | 0.5847 | 0.0188 |
MP | LiSc(BH4)4 | data_[Li4Sc4B16H64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sc 1.3600 1.6000 0.8850
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Ccc2]
_cell_length_a [8.4824]
_cell_length_b [8.8148]
_cell_length_c [11.6431]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [37]
_chemical_formula_structural [LiSc(BH4)4]
_chemical_formula_sum '[Li4 Sc4 B16 H64]'
_cell_volume [870.5601]
_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 0.0579 1
Sc Sc1 4 0.0000 0.5000 0.2655 1
B B2 8 0.0043 0.2774 0.8662 1
B B3 8 0.2346 0.4865 0.6381 1
H H4 8 0.0003 0.1626 0.4215 1
H H5 8 0.0339 0.2556 0.7631 1
H H6 8 0.1027 0.4456 0.6056 1
H H7 8 0.1047 0.3687 0.9016 1
H H8 8 0.1242 0.3459 0.3684 1
H H9 8 0.1772 0.1119 0.6027 1
H H10 8 0.2411 0.1144 0.1035 1
H H11 8 0.2423 0.4827 0.7445 1
] | 4.666 | 0.0 | 0.6559 | 0.0 |
MP | Li3V2(PO4)3 | data_[Li12V8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [14.9080]
_cell_length_b [8.7783]
_cell_length_c [8.6905]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.6036]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li3V2(PO4)3]
_chemical_formula_sum '[Li12 V8 P12 O48]'
_cell_volume [947.2459]
_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 0.2135 0.2738 0.9129 1
Li Li1 4 0.3082 0.0704 0.3024 1
Li Li2 4 0.4562 0.3500 0.2348 1
V V3 4 0.1072 0.2514 0.1408 1
V V4 4 0.3931 0.2491 0.8588 1
P P5 4 0.1455 0.1055 0.5405 1
P P6 4 0.3549 0.3949 0.4564 1
P P7 4 0.4969 0.0450 0.2501 1
O O8 4 0.0404 0.1584 0.5170 1
O O9 4 0.0543 0.4393 0.1941 1
O O10 4 0.0818 0.3438 0.9020 1
O O11 4 0.1538 0.1482 0.3782 1
O O12 4 0.1628 0.0714 0.0622 1
O O13 4 0.2385 0.1707 0.7316 1
O O14 4 0.2660 0.3144 0.2761 1
O O15 4 0.3401 0.4282 0.9453 1
O O16 4 0.3588 0.3468 0.6285 1
O O17 4 0.4118 0.1515 0.0908 1
O O18 4 0.4317 0.0400 0.8137 1
O O19 4 0.4605 0.3493 0.4713 1
] | 2.029 | 0.03 | 0.4583 | 0.0364 |
MP | KTlCl3 | data_[K8Tl8Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Tl 1.6200 1.9000 1.3325
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.2176]
_cell_length_b [11.2176]
_cell_length_c [11.2176]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [KTlCl3]
_chemical_formula_sum '[K8 Tl8 Cl24]'
_cell_volume [1411.5775]
_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 0.2500 0.2500 0.2500 1
Tl Tl1 4 0.0000 0.0000 0.0000 1
Tl Tl2 4 0.0000 0.0000 0.5000 1
Cl Cl3 24 0.0000 0.0000 0.2346 1
] | 1.097 | 0.059 | 0.332 | 0.0618 |
MP | P2PbO6 | data_[P16Pb8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4197]
_cell_length_b [8.1388]
_cell_length_c [17.7251]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0622]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [P2PbO6]
_chemical_formula_sum '[P16 Pb8 O48]'
_cell_volume [1070.1889]
_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
[
P P0 4 0.1302 0.5149 0.6915 1
P P1 4 0.2497 0.7145 0.0896 1
P P2 4 0.2635 0.0179 0.8565 1
P P3 4 0.3622 0.1991 0.4583 1
Pb Pb4 4 0.0247 0.6247 0.8981 1
Pb Pb5 4 0.4828 0.1417 0.6743 1
O O6 4 0.0796 0.0696 0.8131 1
O O7 4 0.0992 0.6658 0.0356 1
O O8 4 0.1525 0.1668 0.1792 1
O O9 4 0.2018 0.5898 0.7635 1
O O10 4 0.2120 0.6014 0.6178 1
O O11 4 0.2520 0.6563 0.3853 1
O O12 4 0.2628 0.1352 0.9299 1
O O13 4 0.2830 0.6000 0.1553 1
O O14 4 0.3104 0.1770 0.5390 1
O O15 4 0.3273 0.0596 0.4034 1
O O16 4 0.4179 0.0598 0.8068 1
O O17 4 0.4274 0.7484 0.0417 1
] | 4.567 | 0.0 | 0.6505 | 0.0 |
MP | Ti3N4 | data_[Ti12N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.3764]
_cell_length_b [3.0123]
_cell_length_c [10.0304]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ti3N4]
_chemical_formula_sum '[Ti12 N16]'
_cell_volume [283.3059]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.0701 0.7500 0.1250 1
Ti Ti1 4 0.1093 0.7500 0.5930 1
Ti Ti2 4 0.2228 0.7500 0.8563 1
N N3 4 0.0086 0.7500 0.7743 1
N N4 4 0.1040 0.2500 0.4672 1
N N5 4 0.1414 0.2500 0.9841 1
N N6 4 0.2396 0.2500 0.7141 1
] | 0.098 | 0.105 | 0.0634 | 0.0964 |
MP | Al2ZnS4 | data_[Al2Zn1S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Zn 1.6500 1.3500 0.8800
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.6849]
_cell_length_b [3.6849]
_cell_length_c [11.9532]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Al2ZnS4]
_chemical_formula_sum '[Al2 Zn1 S4]'
_cell_volume [140.5592]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 1 0.3333 0.6667 0.6156 1
Al Al1 1 0.6667 0.3333 0.9212 1
Zn Zn2 1 0.0000 0.0000 0.3035 1
S S3 1 0.0000 0.0000 0.5204 1
S S4 1 0.0000 0.0000 0.9956 1
S S5 1 0.6667 0.3333 0.2429 1
S S6 1 0.6667 0.3333 0.7330 1
] | 0.449 | 0.111 | 0.1909 | 0.1005 |
MP | Cs2Al(NO3)5 | data_[Cs6Al3N15O45]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Al 1.6100 1.2500 0.6750
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [11.2978]
_cell_length_b [11.2978]
_cell_length_c [10.1758]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [Cs2Al(NO3)5]
_chemical_formula_sum '[Cs6 Al3 N15 O45]'
_cell_volume [1124.8260]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 3 0.0000 0.5420 0.1667 1
Cs Cs1 3 0.0000 0.7050 0.6667 1
Al Al2 3 0.0000 0.3139 0.6667 1
N N3 6 0.0927 0.3453 0.3935 1
N N4 6 0.2427 0.5591 0.7545 1
N N5 3 0.0000 0.0997 0.6667 1
O O6 6 0.0281 0.3287 0.9742 1
O O7 6 0.0885 0.2080 0.7302 1
O O8 6 0.1078 0.4896 0.7363 1
O O9 6 0.1240 0.3621 0.5208 1
O O10 6 0.1884 0.8112 0.9829 1
O O11 6 0.1893 0.6940 0.4272 1
O O12 6 0.2949 0.6842 0.7656 1
O O13 3 0.0000 0.9919 0.6667 1
] | 2.917 | 0.0 | 0.5416 | 0.0 |
MP | Co10Ge3O16 | data_[Co30Ge9O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.0194]
_cell_length_b [6.0194]
_cell_length_c [29.1893]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Co10Ge3O16]
_chemical_formula_sum '[Co30 Ge9 O48]'
_cell_volume [915.9184]
_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
[
Co Co0 18 0.0068 0.5034 0.7523 1
Co Co1 9 0.0000 0.5000 0.0000 1
Co Co2 3 -0.0000 -0.0000 0.5000 1
Ge Ge3 6 0.0000 0.0000 0.1892 1
Ge Ge4 3 0.0000 0.0000 0.0000 1
O O5 18 0.0040 0.5020 0.8745 1
O O6 18 0.0335 0.5167 0.6286 1
O O7 6 0.0000 0.0000 0.1269 1
O O8 6 0.0000 0.0000 0.3767 1
] | 1.442 | 0.008 | 0.3856 | 0.0128 |
MP | LuP5O14 | data_[Lu8P40O112]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
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 [12.9493]
_cell_length_b [12.8242]
_cell_length_c [12.4692]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4673]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LuP5O14]
_chemical_formula_sum '[Lu8 P40 O112]'
_cell_volume [2070.0208]
_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
[
Lu Lu0 4 0.0000 0.0194 0.7500 1
Lu Lu1 4 0.0000 0.4682 0.7500 1
P P2 8 0.0239 0.3513 0.0342 1
P P3 8 0.1440 0.0334 0.4994 1
P P4 8 0.1491 0.1683 0.1044 1
P P5 8 0.1742 0.2480 0.7594 1
P P6 8 0.1830 0.3645 0.3902 1
O O7 8 0.0246 0.3998 0.9265 1
O O8 8 0.0587 0.4069 0.1341 1
O O9 8 0.0756 0.0645 0.5885 1
O O10 8 0.0863 0.2417 0.0243 1
O O11 8 0.0897 0.1266 0.1940 1
O O12 8 0.0922 0.3025 0.4438 1
O O13 8 0.1104 0.0376 0.3852 1
O O14 8 0.1130 0.1535 0.7838 1
O O15 8 0.1241 0.3489 0.7314 1
O O16 8 0.1522 0.4528 0.3206 1
O O17 8 0.1931 0.0833 0.0258 1
O O18 8 0.2441 0.2733 0.3358 1
O O19 8 0.2460 0.2367 0.1373 1
O O20 8 0.2497 0.1023 0.5074 1
] | 5.266 | 0.005 | 0.6861 | 0.0088 |
MP | Cu24Ag9Pb26(Cl31O24)2 | data_[Cu24Ag9Pb26Cl62O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Ag 1.9300 1.6000 1.0867
Pb 2.3300 1.8000 1.1225
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [15.0216]
_cell_length_b [15.0216]
_cell_length_c [15.0216]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Cu24Ag9Pb26(Cl31O24)2]
_chemical_formula_sum '[Cu24 Ag9 Pb26 Cl62 O48]'
_cell_volume [3389.5712]
_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
[
Cu Cu0 24 0.0980 0.2499 0.2499 1
Ag Ag1 6 0.0000 0.0000 0.1705 1
Ag Ag2 3 0.0000 0.0000 0.5000 1
Pb Pb3 12 0.0000 0.2677 0.5000 1
Pb Pb4 8 0.2995 0.2995 0.2995 1
Pb Pb5 6 0.2284 0.5000 0.5000 1
Cl Cl6 24 0.1231 0.3842 0.3842 1
Cl Cl7 12 0.1260 0.1260 0.5000 1
Cl Cl8 12 0.3227 0.3227 0.5000 1
Cl Cl9 8 0.1178 0.1178 0.1178 1
Cl Cl10 6 0.0000 0.0000 0.3348 1
O O11 24 0.0000 0.2126 0.3171 1
O O12 24 0.1865 0.1865 0.3102 1
] | 0.029 | 0.377 | 0.0246 | 0.2447 |
MP | RbHfAgTe3 | data_[Rb2Hf2Ag2Te6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Hf 1.3000 1.5500 0.8500
Ag 1.9300 1.6000 1.0867
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.2742]
_cell_length_b [4.2461]
_cell_length_c [11.0724]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.6455]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [RbHfAgTe3]
_chemical_formula_sum '[Rb2 Hf2 Ag2 Te6]'
_cell_volume [402.4068]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.2521 0.2500 0.2823 1
Hf Hf1 2 0.3065 0.7500 0.8323 1
Ag Ag2 2 0.0754 0.2500 0.6014 1
Te Te3 2 0.1056 0.2500 0.8622 1
Te Te4 2 0.2612 0.7500 0.5642 1
Te Te5 2 0.4564 0.7500 0.1249 1
] | 0.319 | 0.0 | 0.1511 | 0.0 |
MP | NaRuO2 | data_[Na2Ru2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.2573]
_cell_length_b [5.0610]
_cell_length_c [5.6919]
_cell_angle_alpha [103.9765]
_cell_angle_beta [91.4661]
_cell_angle_gamma [90.0276]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NaRuO2]
_chemical_formula_sum '[Na2 Ru2 O4]'
_cell_volume [91.0210]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.0943 0.3605 0.9843 1
Na Na1 1 0.5977 0.8592 0.9905 1
Ru Ru2 1 0.0766 0.5408 0.5002 1
Ru Ru3 1 0.5760 0.0146 0.5081 1
O O4 1 0.0678 0.1242 0.3184 1
O O5 1 0.0851 0.9400 0.7160 1
O O6 1 0.5689 0.6129 0.2916 1
O O7 1 0.5848 0.4313 0.6901 1
] | 0.1 | 0.124 | 0.0644 | 0.1093 |
MP | Ni3Sb4(OF)6 | data_[Ni6Sb8O12F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [8.2040]
_cell_length_b [8.2040]
_cell_length_c [8.2040]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [Ni3Sb4(OF)6]
_chemical_formula_sum '[Ni6 Sb8 O12 F12]'
_cell_volume [552.1720]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 6 0.0000 0.0000 0.5000 1
Sb Sb1 8 0.1619 0.1619 0.8381 1
O O2 12 0.0000 0.0000 0.2520 1
F F3 12 0.0000 0.2500 0.5000 1
] | 3.04 | 0.0 | 0.5514 | 0.0 |
MP | Nd3Si6N11 | data_[Nd6Si12N22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4bm]
_cell_length_a [10.1360]
_cell_length_b [10.1360]
_cell_length_c [4.8926]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [100]
_chemical_formula_structural [Nd3Si6N11]
_chemical_formula_sum '[Nd6 Si12 N22]'
_cell_volume [502.6627]
_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 4 0.1826 0.6826 0.0039 1
Nd Nd1 2 0.0000 0.0000 0.9849 1
Si Si2 8 0.0789 0.2090 0.5319 1
Si Si3 4 0.1173 0.3827 0.0416 1
N N4 8 0.0756 0.2294 0.1784 1
N N5 8 0.0799 0.8204 0.6448 1
N N6 4 0.1533 0.3467 0.6960 1
N N7 2 0.0000 0.5000 0.0696 1
] | 3.082 | 0.0 | 0.5546 | 0.0 |
MP | EuC10 | data_[Eu12C120]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Im-3]
_cell_length_a [12.5422]
_cell_length_b [12.5422]
_cell_length_c [12.5422]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [204]
_chemical_formula_structural [EuC10]
_chemical_formula_sum '[Eu12 C120]'
_cell_volume [1972.9712]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Eu Eu0 12 0.0000 0.1228 0.5000 1
C C1 48 0.0571 0.3576 0.2233 1
C C2 48 0.1581 0.3210 0.7482 1
C C3 24 0.0000 0.4072 0.1363 1
] | 0.197 | 0.673 | 0.107 | 0.3579 |
MP | KTiPO5 | data_[K8Ti8P8O40]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [12.9299]
_cell_length_b [6.5162]
_cell_length_c [10.4234]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [KTiPO5]
_chemical_formula_sum '[K8 Ti8 P8 O40]'
_cell_volume [878.2115]
_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 4 0.1052 0.2739 0.1283 1
K K1 4 0.1160 0.7029 0.8680 1
Ti Ti2 4 0.1299 0.9885 0.4967 1
Ti Ti3 4 0.2222 0.7524 0.2233 1
P P4 4 0.0261 0.1730 0.7554 1
P P5 4 0.1792 0.4828 0.4781 1
O O6 4 0.0102 0.0755 0.8887 1
O O7 4 0.0406 0.9976 0.6553 1
O O8 4 0.0683 0.6934 0.2107 1
O O9 4 0.1041 0.2973 0.4670 1
O O10 4 0.1223 0.6766 0.5252 1
O O11 4 0.1245 0.3100 0.7573 1
O O12 4 0.1938 0.9592 0.3331 1
O O13 4 0.2285 0.9373 0.0705 1
O O14 4 0.2293 0.5177 0.3434 1
O O15 4 0.2451 0.0400 0.5836 1
] | 2.725 | 0.014 | 0.5256 | 0.0199 |
MP | InTeCl | data_[In8Te8Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Te 2.1000 1.4000 1.2933
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7717]
_cell_length_b [14.3846]
_cell_length_c [7.3433]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.8041]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [InTeCl]
_chemical_formula_sum '[In8 Te8 Cl8]'
_cell_volume [819.9429]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 4 0.1811 0.1888 0.3752 1
In In1 4 0.2024 0.0231 0.8701 1
Te Te2 4 0.1535 0.0016 0.2545 1
Te Te3 4 0.3864 0.1723 0.7214 1
Cl Cl4 4 0.0620 0.7357 0.4892 1
Cl Cl5 4 0.3904 0.6007 0.2753 1
] | 1.663 | 0.0 | 0.4152 | 0.0 |
MP | Li2Mn2OF6 | data_[Li4Mn4O2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.3052]
_cell_length_b [6.8936]
_cell_length_c [8.3787]
_cell_angle_alpha [69.4052]
_cell_angle_beta [77.7830]
_cell_angle_gamma [85.0626]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2Mn2OF6]
_chemical_formula_sum '[Li4 Mn4 O2 F12]'
_cell_volume [280.3239]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.1294 0.0111 0.2689 1
Li Li1 1 0.3258 0.7586 0.8936 1
Li Li2 1 0.6788 0.2525 0.0854 1
Li Li3 1 0.8665 0.9843 0.7410 1
Mn Mn4 1 0.1786 0.4803 0.3281 1
Mn Mn5 1 0.2739 0.2890 0.8219 1
Mn Mn6 1 0.7203 0.7149 0.1962 1
Mn Mn7 1 0.8248 0.5174 0.6630 1
O O8 1 0.8392 0.5750 0.4080 1
O O9 1 0.9424 0.3908 0.8740 1
F F10 1 0.0670 0.6195 0.0888 1
F F11 1 0.0676 0.2122 0.3770 1
F F12 1 0.1697 0.0147 0.8128 1
F F13 1 0.2243 0.4009 0.5796 1
F F14 1 0.3282 0.7475 0.2982 1
F F15 1 0.3477 0.1856 0.0563 1
F F16 1 0.4511 0.5751 0.7747 1
F F17 1 0.5344 0.4320 0.2262 1
F F18 1 0.6304 0.8212 0.9721 1
F F19 1 0.6491 0.2424 0.7198 1
F F20 1 0.8220 0.9862 0.1915 1
F F21 1 0.9289 0.7886 0.6229 1
] | 0.728 | 0.058 | 0.2605 | 0.061 |
MP | LiV(SO4)3 | data_[Li2V2S6O24]
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
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.1806]
_cell_length_b [8.2697]
_cell_length_c [8.4221]
_cell_angle_alpha [107.7713]
_cell_angle_beta [108.3111]
_cell_angle_gamma [106.5825]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiV(SO4)3]
_chemical_formula_sum '[Li2 V2 S6 O24]'
_cell_volume [467.0546]
_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 0.1451 0.7726 0.5733 1
V V1 1 0.0000 0.0000 0.0000 1
V V2 1 0.5000 0.5000 0.5000 1
S S3 2 0.0906 0.4461 0.2332 1
S S4 2 0.2208 0.0950 0.4377 1
S S5 2 0.4575 0.2418 0.1006 1
O O6 2 0.0072 0.7703 0.8630 1
O O7 2 0.0335 0.4894 0.7009 1
O O8 2 0.1046 0.1782 0.4969 1
O O9 2 0.1220 0.9847 0.2246 1
O O10 2 0.1668 0.5206 0.1271 1
O O11 2 0.2376 0.1203 0.0112 1
O O12 2 0.2556 0.4870 0.4183 1
O O13 2 0.2688 0.9705 0.5123 1
O O14 2 0.4081 0.2480 0.4775 1
O O15 2 0.4409 0.8477 0.8103 1
O O16 2 0.4769 0.4174 0.2555 1
O O17 2 0.4980 0.2884 0.9637 1
] | 1.156 | 0.038 | 0.3419 | 0.0438 |
MP | VP3(HO)6 | data_[V8P24H48O48]
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
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.6981]
_cell_length_b [12.0082]
_cell_length_c [15.2378]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.9871]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [VP3(HO)6]
_chemical_formula_sum '[V8 P24 H48 O48]'
_cell_volume [1640.0338]
_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
[
V V0 4 0.0382 0.7034 0.3102 1
V V1 4 0.4494 0.1868 0.6965 1
P P2 4 0.0442 0.0266 0.6918 1
P P3 4 0.1056 0.2238 0.0653 1
P P4 4 0.2377 0.6593 0.7614 1
P P5 4 0.3144 0.2068 0.4272 1
P P6 4 0.3419 0.5821 0.5457 1
P P7 4 0.3856 0.5868 0.1558 1
H H8 4 0.0019 0.0392 0.4033 1
H H9 4 0.0283 0.7220 0.0251 1
H H10 4 0.1277 0.1426 0.0101 1
H H11 4 0.1346 0.5741 0.6904 1
H H12 4 0.1972 0.0482 0.7513 1
H H13 4 0.2710 0.5080 0.5695 1
H H14 4 0.2942 0.6440 0.0501 1
H H15 4 0.2981 0.5770 0.1898 1
H H16 4 0.3272 0.0900 0.4219 1
H H17 4 0.3317 0.6128 0.8730 1
H H18 4 0.3744 0.5168 0.4868 1
H H19 4 0.3792 0.2454 0.8834 1
O O20 4 0.0290 0.5387 0.2696 1
O O21 4 0.0454 0.6345 0.8583 1
O O22 4 0.0834 0.1614 0.1412 1
O O23 4 0.1500 0.2400 0.3505 1
O O24 4 0.1550 0.7397 0.2572 1
O O25 4 0.2293 0.1891 0.6229 1
O O26 4 0.2352 0.6758 0.4684 1
O O27 4 0.3275 0.6829 0.7226 1
O O28 4 0.4092 0.2429 0.5526 1
O O29 4 0.4183 0.0285 0.6341 1
O O30 4 0.4749 0.1560 0.2539 1
O O31 4 0.4937 0.6183 0.6571 1
] | 1.986 | 0.035 | 0.4536 | 0.0411 |
MP | Li3Ce4B12(H12Cl)4 | data_[Li6Ce8B24H96Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ce 1.1200 1.8500 1.0800
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [16.2711]
_cell_length_b [11.5768]
_cell_length_c [11.5253]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.1962]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li3Ce4B12(H12Cl)4]
_chemical_formula_sum '[Li6 Ce8 B24 H96 Cl8]'
_cell_volume [1556.5098]
_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 0.0008 0.5056 0.2456 1
Li Li1 2 0.0000 0.2397 0.5000 1
Ce Ce2 4 0.1401 0.8576 0.9944 1
Ce Ce3 4 0.1446 0.1438 0.2872 1
B B4 4 0.1181 0.6358 0.9933 1
B B5 4 0.1184 0.3657 0.2431 1
B B6 4 0.1185 0.1246 0.4846 1
B B7 4 0.1213 0.8789 0.7585 1
B B8 4 0.1339 0.3773 0.7556 1
B B9 4 0.1346 0.6173 0.5098 1
H H10 4 0.0268 0.6814 0.8723 1
H H11 4 0.0270 0.3192 0.1825 1
H H12 4 0.0271 0.1547 0.3483 1
H H13 4 0.0295 0.3827 0.6462 1
H H14 4 0.0306 0.8485 0.7173 1
H H15 4 0.0311 0.6102 0.4138 1
H H16 4 0.1117 0.4698 0.2285 1
H H17 4 0.1118 0.5315 0.9946 1
H H18 4 0.1122 0.1160 0.5829 1
H H19 4 0.1129 0.8874 0.6468 1
H H20 4 0.1438 0.6784 0.1131 1
H H21 4 0.1452 0.0309 0.4680 1
H H22 4 0.1460 0.3232 0.1760 1
H H23 4 0.1503 0.9702 0.8360 1
H H24 4 0.1635 0.3054 0.8578 1
H H25 4 0.1647 0.6918 0.4685 1
H H26 4 0.1744 0.4718 0.8229 1
H H27 4 0.1752 0.6448 0.6449 1
H H28 4 0.1758 0.3507 0.7024 1
H H29 4 0.1813 0.5255 0.5264 1
H H30 4 0.1917 0.6657 0.9943 1
H H31 4 0.1919 0.3364 0.3874 1
H H32 4 0.1921 0.1963 0.5280 1
H H33 4 0.1936 0.8059 0.8609 1
Cl Cl34 4 0.1064 0.8933 0.2130 1
Cl Cl35 4 0.1065 0.1069 0.9992 1
] | 0.058 | 0.131 | 0.0423 | 0.114 |
MP | CsCr(MoO4)2 | data_[Cs1Cr1Mo2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cr 1.6600 1.4000 0.9400
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.7764]
_cell_length_b [5.7764]
_cell_length_c [8.2518]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [CsCr(MoO4)2]
_chemical_formula_sum '[Cs1 Cr1 Mo2 O8]'
_cell_volume [238.4481]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 1 0.0000 0.0000 0.0000 1
Cr Cr1 1 0.0000 0.0000 0.5000 1
Mo Mo2 2 0.3333 0.6667 0.7086 1
O O3 6 0.1610 0.3220 0.6429 1
O O4 2 0.3333 0.6667 0.9212 1
] | 3.126 | 0.0 | 0.558 | 0.0 |
MP | Na2Co3O4 | data_[Na8Co12O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.8044]
_cell_length_b [6.2756]
_cell_length_c [5.6649]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3672]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na2Co3O4]
_chemical_formula_sum '[Na8 Co12 O16]'
_cell_volume [468.3836]
_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 0.1192 0.1192 0.9756 1
Co Co1 8 0.1831 0.3785 0.5737 1
Co Co2 4 0.0000 0.4821 0.2500 1
O O3 8 0.0414 0.2864 0.5442 1
O O4 8 0.2301 0.3680 0.2692 1
] | 0.936 | 0.079 | 0.303 | 0.0775 |
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 [Imma]
_cell_length_a [5.5768]
_cell_length_b [5.7904]
_cell_length_c [7.8283]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [LiCoSiO4]
_chemical_formula_sum '[Li4 Co4 Si4 O16]'
_cell_volume [252.7900]
_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 0.2500 0.2500 0.7500 1
Co Co1 4 0.0000 0.0000 0.0000 1
Si Si2 4 0.0000 0.2500 0.3594 1
O O3 8 0.0000 0.0103 0.2442 1
O O4 8 0.2413 0.2500 0.4894 1
] | 0.512 | 0.144 | 0.2083 | 0.1224 |
MP | VO2 | data_[V8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4836]
_cell_length_b [5.1504]
_cell_length_c [9.2187]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5763]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [VO2]
_chemical_formula_sum '[V8 O16]'
_cell_volume [260.3531]
_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
[
V V0 4 0.1103 0.6312 0.8696 1
V V1 4 0.4024 0.1428 0.8733 1
O O2 4 0.1128 0.5454 0.2747 1
O O3 4 0.1503 0.1711 0.4847 1
O O4 4 0.3554 0.6866 0.4959 1
O O5 4 0.3887 0.0385 0.2696 1
] | 0.988 | 0.075 | 0.3127 | 0.0745 |
MP | Sr2Ge(S2O7)4 | data_[Sr4Ge2S16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ge 2.0100 1.2500 0.7700
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 [7.0950]
_cell_length_b [13.2464]
_cell_length_c [13.5963]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.1362]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr2Ge(S2O7)4]
_chemical_formula_sum '[Sr4 Ge2 S16 O56]'
_cell_volume [1166.1016]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.1418 0.1350 0.8410 1
Ge Ge1 2 0.5000 0.0000 0.5000 1
S S2 4 0.2161 0.1491 0.5590 1
S S3 4 0.2360 0.0848 0.2703 1
S S4 4 0.3170 0.5286 0.6052 1
S S5 4 0.3787 0.7201 0.9110 1
O O6 4 0.0440 0.0336 0.2496 1
O O7 4 0.1135 0.2289 0.4847 1
O O8 4 0.1342 0.1184 0.6344 1
O O9 4 0.1934 0.6032 0.6297 1
O O10 4 0.1952 0.7370 0.8155 1
O O11 4 0.2374 0.0071 0.9955 1
O O12 4 0.2496 0.1898 0.2999 1
O O13 4 0.2517 0.0591 0.4985 1
O O14 4 0.2855 0.0833 0.1675 1
O O15 4 0.3570 0.6261 0.9703 1
O O16 4 0.4203 0.0249 0.3511 1
O O17 4 0.4517 0.1860 0.6379 1
O O18 4 0.4624 0.0440 0.8423 1
O O19 4 0.4670 0.6982 0.4848 1
] | 3.485 | 0.0 | 0.5841 | 0.0 |
MP | Ca3Cr2(Si2O7)2 | data_[Ca12Cr8Si16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Cr 1.6600 1.4000 0.9400
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.2010]
_cell_length_b [7.6924]
_cell_length_c [10.1819]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.6092]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca3Cr2(Si2O7)2]
_chemical_formula_sum '[Ca12 Cr8 Si16 O56]'
_cell_volume [1108.8344]
_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 0.1985 0.0333 0.4607 1
Ca Ca1 4 0.0000 0.3443 0.2500 1
Cr Cr2 4 0.0000 0.0000 0.0000 1
Cr Cr3 4 0.0000 0.2091 0.7500 1
Si Si4 8 0.1261 0.6615 0.1490 1
Si Si5 8 0.1735 0.2915 0.1517 1
O O6 8 0.0550 0.4081 0.6926 1
O O7 8 0.0720 0.0336 0.7275 1
O O8 8 0.0829 0.2014 0.5001 1
O O9 8 0.0947 0.8307 0.5026 1
O O10 8 0.1634 0.5044 0.5887 1
O O11 8 0.1813 0.2870 0.3168 1
O O12 8 0.2256 0.7242 0.3212 1
] | 2.467 | 0.05 | 0.5025 | 0.0544 |
MP | MnBePO5 | data_[Mn4Be4P4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Be 1.5700 1.0500 0.5900
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 [4.7676]
_cell_length_b [14.0642]
_cell_length_c [5.4609]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.8198]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MnBePO5]
_chemical_formula_sum '[Mn4 Be4 P4 O20]'
_cell_volume [355.5724]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.1154 0.0734 0.2463 1
Be Be1 4 0.2195 0.2411 0.0523 1
P P2 4 0.4730 0.1035 0.7874 1
O O3 4 0.0608 0.2054 0.2844 1
O O4 4 0.2316 0.5525 0.6097 1
O O5 4 0.2606 0.0342 0.6106 1
O O6 4 0.3407 0.1320 0.0129 1
O O7 4 0.4922 0.6951 0.8473 1
] | 2.076 | 0.091 | 0.4634 | 0.0864 |
MP | LaTaBi2O7 | data_[La4Ta4Bi8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ta 1.5000 1.4500 0.8200
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.7775]
_cell_length_b [7.8435]
_cell_length_c [11.1102]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [LaTaBi2O7]
_chemical_formula_sum '[La4 Ta4 Bi8 O28]'
_cell_volume [677.7534]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.2500 0.2500 0.2500 1
Ta Ta1 4 0.0000 0.0000 0.5000 1
Bi Bi2 4 0.0000 0.0000 0.0000 1
Bi Bi3 4 0.2500 0.2500 0.7500 1
O O4 16 0.1896 0.0077 0.6242 1
O O5 4 0.0000 0.2500 0.1303 1
O O6 4 0.0000 0.2500 0.4824 1
O O7 4 0.0000 0.2500 0.8683 1
] | 1.963 | 0.055 | 0.451 | 0.0585 |
MP | Cs3H(SeO4)2 | data_[Cs12H4Se8O32]
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
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.4841]
_cell_length_b [6.5018]
_cell_length_c [11.2409]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.8482]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cs3H(SeO4)2]
_chemical_formula_sum '[Cs12 H4 Se8 O32]'
_cell_volume [1179.0950]
_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 0.1909 0.2752 0.1522 1
Cs Cs1 4 0.0000 0.2541 0.7500 1
H H2 4 0.0000 0.0000 0.0000 1
Se Se3 8 0.1154 0.2137 0.4653 1
O O4 8 0.0102 0.1620 0.4496 1
O O5 8 0.1229 0.4353 0.3945 1
O O6 8 0.1540 0.2296 0.6142 1
O O7 8 0.1553 0.0167 0.4014 1
] | 3.776 | 0.001 | 0.6036 | 0.0024 |
MP | KVPO5 | data_[K8V8P8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [12.9681]
_cell_length_b [6.4581]
_cell_length_c [10.6153]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [KVPO5]
_chemical_formula_sum '[K8 V8 P8 O40]'
_cell_volume [889.0265]
_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 4 0.1046 0.7033 0.0712 1
K K1 4 0.1253 0.2792 0.8150 1
V V2 4 0.1255 0.9942 0.5041 1
V V3 4 0.2463 0.2665 0.2563 1
P P4 4 0.0032 0.8340 0.7633 1
P P5 4 0.1803 0.4978 0.5171 1
O O6 4 0.0100 0.0247 0.3814 1
O O7 4 0.0194 0.9789 0.6481 1
O O8 4 0.0917 0.3080 0.2444 1
O O9 4 0.1003 0.6970 0.7850 1
O O10 4 0.1106 0.3080 0.5444 1
O O11 4 0.1116 0.6880 0.4880 1
O O12 4 0.2191 0.0437 0.3910 1
O O13 4 0.2270 0.9546 0.6439 1
O O14 4 0.2462 0.9554 0.9043 1
O O15 4 0.2470 0.0328 0.1323 1
] | 1.546 | 0.07 | 0.3999 | 0.0706 |
MP | Zn(NF2)2 | data_[Zn2N4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.9422]
_cell_length_b [3.9422]
_cell_length_c [13.9558]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Zn(NF2)2]
_chemical_formula_sum '[Zn2 N4 F8]'
_cell_volume [216.8831]
_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 0.0000 0.0000 0.0000 1
N N1 4 0.0000 0.0000 0.3270 1
F F2 4 0.0000 0.0000 0.2303 1
F F3 4 0.0000 0.5000 0.0000 1
] | 1.422 | 0.806 | 0.3827 | 0.3998 |
MP | SO2 | data_[S4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Aea2]
_cell_length_a [6.6913]
_cell_length_b [6.4990]
_cell_length_c [6.9874]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [41]
_chemical_formula_structural [SO2]
_chemical_formula_sum '[S4 O8]'
_cell_volume [303.8584]
_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
[
S S0 4 0.0000 0.0000 0.8599 1
O O1 8 0.1265 0.3610 0.4675 1
] | 2.837 | 0.0 | 0.535 | 0.0 |
MP | La6CoCl11 | data_[La24Co4Cl44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Co 1.8800 1.3500 0.7683
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P4_2/n]
_cell_length_a [11.4498]
_cell_length_b [11.4498]
_cell_length_c [14.6496]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [86]
_chemical_formula_structural [La6CoCl11]
_chemical_formula_sum '[La24 Co4 Cl44]'
_cell_volume [1920.5328]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 8 0.0116 0.7685 0.7590 1
La La1 8 0.0641 0.7367 0.3985 1
La La2 8 0.1090 0.7422 0.1262 1
Co Co3 4 0.2500 0.2500 0.7500 1
Cl Cl4 8 0.0121 0.6402 0.5966 1
Cl Cl5 8 0.0509 0.2534 0.9514 1
Cl Cl6 8 0.1017 0.2525 0.2434 1
Cl Cl7 8 0.1808 0.2329 0.4681 1
Cl Cl8 4 0.0000 0.0000 0.1443 1
Cl Cl9 4 0.0000 0.0000 0.3731 1
Cl Cl10 4 0.0000 0.5000 0.3326 1
] | 0.632 | 0.0 | 0.2385 | 0.0 |
MP | Mg(C2N3)2 | data_[Mg2C8N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [6.7489]
_cell_length_b [7.2101]
_cell_length_c [7.4648]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Mg(C2N3)2]
_chemical_formula_sum '[Mg2 C8 N12]'
_cell_volume [363.2357]
_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
C C1 8 0.2231 0.8207 0.3486 1
N N2 8 0.1697 0.8741 0.2082 1
N N3 4 0.2102 0.2534 0.0000 1
] | 4.608 | 0.113 | 0.6527 | 0.1019 |
MP | SrNdAlO4 | data_[Sr2Nd2Al2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Nd 1.1400 1.8500 1.2765
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [3.7707]
_cell_length_b [3.7707]
_cell_length_c [12.4527]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [SrNdAlO4]
_chemical_formula_sum '[Sr2 Nd2 Al2 O8]'
_cell_volume [177.0508]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.0000 0.6441 1
Nd Nd1 2 0.0000 0.0000 0.3598 1
Al Al2 2 0.0000 0.0000 0.0037 1
O O3 4 0.0000 0.5000 0.4938 1
O O4 2 0.0000 0.0000 0.1656 1
O O5 2 0.0000 0.0000 0.8392 1
] | 3.026 | 0.011 | 0.5503 | 0.0164 |
MP | Sm2Si2O7 | data_[Sm8Si8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.4748]
_cell_length_b [8.6116]
_cell_length_c [13.0801]
_cell_angle_alpha [90.4648]
_cell_angle_beta [92.3905]
_cell_angle_gamma [92.5104]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sm2Si2O7]
_chemical_formula_sum '[Sm8 Si8 O28]'
_cell_volume [615.5261]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 2 0.2288 0.8257 0.7640 1
Sm Sm1 2 0.2354 0.2980 0.7406 1
Sm Sm2 2 0.2501 0.4026 0.4077 1
Sm Sm3 2 0.2571 0.8953 0.0855 1
Si Si4 2 0.1988 0.7547 0.4810 1
Si Si5 2 0.2147 0.5043 0.1792 1
Si Si6 2 0.2951 0.0009 0.3195 1
Si Si7 2 0.3020 0.2466 0.0271 1
O O8 2 0.0061 0.5911 0.7636 1
O O9 2 0.0186 0.3539 0.5828 1
O O10 2 0.0436 0.9718 0.2447 1
O O11 2 0.0466 0.1468 0.0475 1
O O12 2 0.0982 0.7722 0.5957 1
O O13 2 0.1053 0.6744 0.1571 1
O O14 2 0.2449 0.9276 0.4318 1
O O15 2 0.2969 0.4224 0.0735 1
O O16 2 0.3784 0.2469 0.9082 1
O O17 2 0.3909 0.1832 0.3223 1
O O18 2 0.4401 0.6509 0.4756 1
O O19 2 0.4498 0.5161 0.2622 1
O O20 2 0.4796 0.8591 0.9182 1
O O21 2 0.4850 0.0845 0.7388 1
] | 5.321 | 0.0 | 0.6888 | 0.0 |
MP | Cs2KTiO2F3 | data_[Cs8K4Ti4O8F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
K 0.8200 2.2000 1.5200
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fmm2]
_cell_length_a [8.7046]
_cell_length_b [9.4523]
_cell_length_c [9.6663]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [42]
_chemical_formula_structural [Cs2KTiO2F3]
_chemical_formula_sum '[Cs8 K4 Ti4 O8 F12]'
_cell_volume [795.3245]
_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 0.2343 1
K K1 4 0.0000 0.0000 0.5012 1
Ti Ti2 4 0.0000 0.0000 0.9801 1
O O3 8 0.1713 0.0000 0.0765 1
F F4 8 0.0000 0.2175 0.9544 1
F F5 4 0.0000 0.0000 0.7732 1
] | 3.84 | 0.068 | 0.6077 | 0.069 |
MP | KLiICl | data_[K1Li1I1Cl1]
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
I 2.6600 1.4000 1.2733
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.3106]
_cell_length_b [4.3106]
_cell_length_c [6.8675]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [KLiICl]
_chemical_formula_sum '[K1 Li1 I1 Cl1]'
_cell_volume [127.6099]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.5000 0.5000 0.5000 1
Li Li1 1 0.0000 0.0000 0.0000 1
I I2 1 0.5000 0.5000 0.0000 1
Cl Cl3 1 0.0000 0.0000 0.5000 1
] | 4.43 | 0.16 | 0.643 | 0.1324 |
MP | V6O11 | data_[V24O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.7716]
_cell_length_b [10.2156]
_cell_length_c [13.4012]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [V6O11]
_chemical_formula_sum '[V24 O44]'
_cell_volume [790.1460]
_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 8 0.0000 0.0006 0.1488 1
V V1 8 0.2500 0.2500 0.0000 1
V V2 4 0.0000 0.3307 0.7500 1
V V3 4 0.0000 0.5000 0.0000 1
O O4 16 0.2429 0.4147 0.0738 1
O O5 8 0.0000 0.1753 0.0745 1
O O6 8 0.0000 0.3334 0.5863 1
O O7 8 0.2289 0.0726 0.2500 1
O O8 4 0.0000 0.1598 0.7500 1
] | 0.45 | 0.074 | 0.1912 | 0.0737 |
MP | LiFeCoO4 | data_[Li4Fe4Co4O16]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.7757]
_cell_length_b [5.9222]
_cell_length_c [8.2680]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [LiFeCoO4]
_chemical_formula_sum '[Li4 Fe4 Co4 O16]'
_cell_volume [282.8016]
_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 0.2500 0.1196 1
Fe Fe1 4 0.0000 0.0000 0.5000 1
Co Co2 4 0.2500 0.2500 0.7500 1
O O3 8 0.0000 0.0385 0.7469 1
O O4 8 0.2333 0.2500 0.5210 1
] | 0.04 | 0.052 | 0.0316 | 0.056 |
MP | Li5Fe(Co2O5)2 | data_[Li15Fe3Co12O30]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [2.9312]
_cell_length_b [2.9312]
_cell_length_c [72.7774]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li5Fe(Co2O5)2]
_chemical_formula_sum '[Li15 Fe3 Co12 O30]'
_cell_volume [541.5138]
_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 6 0.0000 0.0000 0.1000 1
Li Li1 6 0.0000 0.0000 0.2997 1
Li Li2 3 -0.0000 -0.0000 0.5000 1
Fe Fe3 3 0.0000 0.0000 0.0000 1
Co Co4 6 0.0000 0.0000 0.2000 1
Co Co5 6 0.0000 0.0000 0.4001 1
O O6 6 0.0000 0.0000 0.0516 1
O O7 6 0.0000 0.0000 0.1485 1
O O8 6 0.0000 0.0000 0.2515 1
O O9 6 0.0000 0.0000 0.3490 1
O O10 6 0.0000 0.0000 0.4514 1
] | 2.164 | 0.159 | 0.4727 | 0.1317 |
MP | LiCoS2 | data_[Li3Co3S6]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.4181]
_cell_length_b [3.4181]
_cell_length_c [18.6271]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [LiCoS2]
_chemical_formula_sum '[Li3 Co3 S6]'
_cell_volume [188.4717]
_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 0.1450 1
Co Co1 3 0.0000 0.0000 0.0013 1
S S2 3 0.0000 0.0000 0.2744 1
S S3 3 0.0000 0.0000 0.7323 1
] | 0.554 | 0.049 | 0.2192 | 0.0535 |
MP | Li5Mn(CoO4)2 | data_[Li10Mn2Co4O16]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [10.2592]
_cell_length_b [5.8054]
_cell_length_c [5.0515]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.2887]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li5Mn(CoO4)2]
_chemical_formula_sum '[Li10 Mn2 Co4 O16]'
_cell_volume [282.1959]
_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 0.2490 0.5011 0.5003 1
Li Li1 4 0.2500 0.7494 0.0011 1
Li Li2 2 0.0000 0.2498 0.5000 1
Mn Mn3 2 0.0000 0.0011 0.0000 1
Co Co4 2 0.0000 0.4925 0.0000 1
Co Co5 2 0.0000 0.7505 0.5000 1
O O6 4 0.1066 0.5227 0.7432 1
O O7 4 0.1071 0.9820 0.7496 1
O O8 4 0.1177 0.2378 0.2221 1
O O9 4 0.1200 0.7600 0.2400 1
] | 0.682 | 0.044 | 0.2502 | 0.0492 |
MP | Fe4As5O13 | data_[Fe8As10O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.0716]
_cell_length_b [9.2273]
_cell_length_c [9.2929]
_cell_angle_alpha [94.2720]
_cell_angle_beta [116.3772]
_cell_angle_gamma [111.7616]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Fe4As5O13]
_chemical_formula_sum '[Fe8 As10 O26]'
_cell_volume [619.8964]
_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 1 0.0001 0.4999 0.5002 1
Fe Fe1 1 0.2572 0.6932 0.3815 1
Fe Fe2 1 0.3496 0.8819 0.7996 1
Fe Fe3 1 0.4687 0.7235 0.1081 1
Fe Fe4 1 0.5310 0.2780 0.8938 1
Fe Fe5 1 0.6512 0.1208 0.1968 1
Fe Fe6 1 0.7397 0.3062 0.6181 1
Fe Fe7 1 0.9974 0.4997 0.0007 1
As As8 1 0.1002 0.2928 0.3040 1
As As9 1 0.1620 0.3376 0.8351 1
As As10 1 0.2108 0.9316 0.0958 1
As As11 1 0.3019 0.0523 0.5397 1
As As12 1 0.4727 0.5921 0.7432 1
As As13 1 0.5256 0.4078 0.2603 1
As As14 1 0.6966 0.9458 0.4557 1
As As15 1 0.7902 0.0681 0.9051 1
As As16 1 0.8429 0.6679 0.1663 1
As As17 1 0.9013 0.7064 0.6957 1
O O18 1 0.0085 0.6572 0.3560 1
O O19 1 0.0187 0.8756 0.8882 1
O O20 1 0.0980 0.7099 0.6893 1
O O21 1 0.1328 0.7394 0.1449 1
O O22 1 0.1403 0.4667 0.2217 1
O O23 1 0.2282 0.5288 0.9791 1
O O24 1 0.2738 0.5670 0.5536 1
O O25 1 0.2853 0.0622 0.7285 1
O O26 1 0.3656 0.4117 0.7997 1
O O27 1 0.3755 0.9033 0.0415 1
O O28 1 0.3822 0.8943 0.5836 1
O O29 1 0.4775 0.7606 0.3445 1
O O30 1 0.4802 0.7407 0.8907 1
O O31 1 0.5157 0.2357 0.6366 1
O O32 1 0.5189 0.2563 0.1220 1
O O33 1 0.6214 0.1038 0.4154 1
O O34 1 0.6249 0.5896 0.1921 1
O O35 1 0.6250 0.0863 0.9610 1
O O36 1 0.7105 0.9320 0.2644 1
O O37 1 0.7284 0.4378 0.4491 1
O O38 1 0.7809 0.4806 0.0290 1
O O39 1 0.8610 0.5340 0.7793 1
O O40 1 0.8665 0.2620 0.8577 1
O O41 1 0.9038 0.2890 0.3121 1
O O42 1 0.9848 0.1248 0.1127 1
O O43 1 0.9924 0.3455 0.6474 1
] | 1.137 | 0.011 | 0.3387 | 0.0164 |
MP | KZn(PO3)3 | data_[K2Zn2P6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-6c2]
_cell_length_a [6.6913]
_cell_length_b [6.6913]
_cell_length_c [10.0097]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [188]
_chemical_formula_structural [KZn(PO3)3]
_chemical_formula_sum '[K2 Zn2 P6 O18]'
_cell_volume [388.1326]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.0000 0.0000 1
Zn Zn1 2 0.6667 0.3333 0.0000 1
P P2 6 0.0497 0.4407 0.7500 1
O O3 12 0.4073 0.0716 0.6212 1
O O4 6 0.1428 0.4284 0.2500 1
] | 4.491 | 0.008 | 0.6464 | 0.0128 |
MP | Ca3Ti4PbO12 | data_[Ca3Ti4Pb1O12]
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
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.4780]
_cell_length_b [7.7888]
_cell_length_c [5.5298]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2130]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Ca3Ti4PbO12]
_chemical_formula_sum '[Ca3 Ti4 Pb1 O12]'
_cell_volume [235.9362]
_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 0.0015 0.0000 0.5336 1
Ca Ca1 1 0.4958 0.0000 0.0440 1
Ca Ca2 1 0.9965 0.5000 0.4659 1
Ti Ti3 2 0.5013 0.2469 0.5085 1
Ti Ti4 2 0.9995 0.2455 0.0030 1
Pb Pb5 1 0.5042 0.5000 0.9866 1
O O6 2 0.2114 0.2102 0.2844 1
O O7 2 0.2896 0.2103 0.7857 1
O O8 2 0.7160 0.2686 0.2126 1
O O9 2 0.7963 0.2828 0.7003 1
O O10 1 0.0465 0.5000 0.0225 1
O O11 1 0.4320 0.5000 0.4982 1
O O12 1 0.5669 0.0000 0.4887 1
O O13 1 0.9284 0.0000 0.9715 1
] | 1.686 | 0.021 | 0.4181 | 0.0275 |
MP | MgTe(BrO)6 | data_[Mg4Te4Br24O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Te 2.1000 1.4000 1.2933
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [10.9835]
_cell_length_b [11.0570]
_cell_length_c [11.1461]
_cell_angle_alpha [90.8924]
_cell_angle_beta [90.2090]
_cell_angle_gamma [91.1974]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MgTe(BrO)6]
_chemical_formula_sum '[Mg4 Te4 Br24 O24]'
_cell_volume [1353.1632]
_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 1 0.0001 0.0008 0.5019 1
Mg Mg1 1 0.4956 0.9926 0.9857 1
Mg Mg2 1 0.5000 0.4984 0.4992 1
Mg Mg3 1 0.9952 0.4976 0.9994 1
Te Te4 1 0.4909 0.5057 0.9860 1
Te Te5 1 0.5038 0.9997 0.5040 1
Te Te6 1 0.9957 0.0014 0.9978 1
Te Te7 1 0.9993 0.4976 0.4973 1
Br Br8 1 0.0248 0.7737 0.8554 1
Br Br9 1 0.0294 0.7255 0.3513 1
Br Br10 1 0.1428 0.5328 0.7256 1
Br Br11 1 0.1447 0.9746 0.2293 1
Br Br12 1 0.2216 0.3532 0.4614 1
Br Br13 1 0.2286 0.1441 0.9748 1
Br Br14 1 0.2679 0.6519 0.9731 1
Br Br15 1 0.2720 0.8551 0.4714 1
Br Br16 1 0.3570 0.4663 0.2239 1
Br Br17 1 0.3598 0.0488 0.7223 1
Br Br18 1 0.4105 0.3438 0.8415 1
Br Br19 1 0.4744 0.2195 0.3534 1
Br Br20 1 0.5257 0.7311 0.1472 1
Br Br21 1 0.5298 0.7746 0.6445 1
Br Br22 1 0.6548 0.5344 0.7709 1
Br Br23 1 0.6644 0.9476 0.3069 1
Br Br24 1 0.7121 0.3341 0.0139 1
Br Br25 1 0.7287 0.1569 0.5362 1
Br Br26 1 0.7701 0.8513 0.0305 1
Br Br27 1 0.7795 0.6458 0.5302 1
Br Br28 1 0.8431 0.0281 0.7727 1
Br Br29 1 0.8461 0.4678 0.2678 1
Br Br30 1 0.9639 0.2254 0.1402 1
Br Br31 1 0.9746 0.2744 0.6501 1
O O32 1 0.0592 0.3438 0.0903 1
O O33 1 0.0656 0.1572 0.5964 1
O O34 1 0.0889 0.4412 0.8417 1
O O35 1 0.0904 0.0658 0.3473 1
O O36 1 0.1520 0.5926 0.0638 1
O O37 1 0.1537 0.9068 0.5632 1
O O38 1 0.3408 0.4037 0.5559 1
O O39 1 0.3552 0.0961 0.0573 1
O O40 1 0.3967 0.9437 0.8337 1
O O41 1 0.4106 0.5598 0.3427 1
O O42 1 0.4362 0.6535 0.5937 1
O O43 1 0.4425 0.8557 0.0957 1
O O44 1 0.5646 0.3422 0.4065 1
O O45 1 0.5941 0.4397 0.6572 1
O O46 1 0.6253 0.1094 0.9185 1
O O47 1 0.6485 0.0538 0.1952 1
O O48 1 0.6551 0.8972 0.9318 1
O O49 1 0.6573 0.5934 0.4404 1
O O50 1 0.8359 0.3967 0.9362 1
O O51 1 0.8432 0.0969 0.4452 1
O O52 1 0.8996 0.5605 0.1517 1
O O53 1 0.9067 0.9400 0.6572 1
O O54 1 0.9336 0.6533 0.9075 1
O O55 1 0.9373 0.8424 0.4050 1
] | 0.041 | 0.567 | 0.0323 | 0.321 |
MP | Zn3(AsO4)2 | data_[Zn6As4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.3399]
_cell_length_b [8.6667]
_cell_length_c [9.0367]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.1674]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Zn3(AsO4)2]
_chemical_formula_sum '[Zn6 As4 O16]'
_cell_volume [365.1837]
_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 4 0.4791 0.6404 0.3905 1
Zn Zn1 2 0.5000 0.0000 0.5000 1
As As2 4 0.1522 0.1911 0.6939 1
O O3 4 0.2123 0.6957 0.8815 1
O O4 4 0.2237 0.1367 0.5355 1
O O5 4 0.2940 0.0663 0.8644 1
O O6 4 0.3274 0.1318 0.2534 1
] | 2.147 | 0.0 | 0.4709 | 0.0 |
MP | RbPrTe4 | data_[Rb2Pr2Te8]
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
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P4/nbm]
_cell_length_a [6.9914]
_cell_length_b [6.9914]
_cell_length_c [9.3515]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [125]
_chemical_formula_structural [RbPrTe4]
_chemical_formula_sum '[Rb2 Pr2 Te8]'
_cell_volume [457.1010]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.0000 0.0000 0.0000 1
Pr Pr1 2 0.0000 0.0000 0.5000 1
Te Te2 8 0.1432 0.3568 0.2936 1
] | 0.193 | 0.0 | 0.1054 | 0.0 |
MP | Ba2CePtO6 | data_[Ba8Ce4Pt4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ce 1.1200 1.8500 1.0800
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.5135]
_cell_length_b [8.5135]
_cell_length_c [8.5135]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2CePtO6]
_chemical_formula_sum '[Ba8 Ce4 Pt4 O24]'
_cell_volume [617.0558]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.2500 0.2500 0.2500 1
Ce Ce1 4 0.0000 0.0000 0.5000 1
Pt Pt2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2395 1
] | 1.42 | 0.0 | 0.3824 | 0.0 |
MP | BiPbO2F | data_[Bi2Pb2O4F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [6.9245]
_cell_length_b [4.0086]
_cell_length_c [6.5116]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9779]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [BiPbO2F]
_chemical_formula_sum '[Bi2 Pb2 O4 F2]'
_cell_volume [180.7195]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 2 0.2018 0.5000 0.2920 1
Pb Pb1 2 0.3781 0.0000 0.7450 1
O O2 2 0.2079 0.5000 0.6324 1
O O3 2 0.3706 0.0000 0.3815 1
F F4 2 0.0333 0.0000 0.0985 1
] | 2.158 | 0.02 | 0.4721 | 0.0264 |
MP | TiBi2(O2F)2 | data_[Ti2Bi4O8F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.8707]
_cell_length_b [3.8707]
_cell_length_c [15.6506]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [TiBi2(O2F)2]
_chemical_formula_sum '[Ti2 Bi4 O8 F4]'
_cell_volume [234.4822]
_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 0.0000 0.0000 0.0000 1
Bi Bi1 4 0.0000 0.0000 0.3316 1
O O2 4 0.0000 0.5000 0.0000 1
O O3 4 0.0000 0.5000 0.2500 1
F F4 4 0.0000 0.0000 0.1273 1
] | 1.105 | 0.109 | 0.3333 | 0.0992 |
MP | PbCl2 | data_[Pb8Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.0690]
_cell_length_b [4.2440]
_cell_length_c [15.6256]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1792]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PbCl2]
_chemical_formula_sum '[Pb8 Cl16]'
_cell_volume [667.7237]
_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
[
Pb Pb0 4 0.1539 0.2463 0.9053 1
Pb Pb1 4 0.3452 0.2183 0.1556 1
Cl Cl2 4 0.0527 0.2498 0.5832 1
Cl Cl3 4 0.1922 0.7472 0.2481 1
Cl Cl4 4 0.3060 0.7432 0.4976 1
Cl Cl5 4 0.4476 0.2362 0.3335 1
] | 3.05 | 0.023 | 0.5522 | 0.0295 |
MP | BaH2Cl2O | data_[Ba4H8Cl8O4]
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
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.1367]
_cell_length_b [4.6514]
_cell_length_c [9.0929]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaH2Cl2O]
_chemical_formula_sum '[Ba4 H8 Cl8 O4]'
_cell_volume [471.0240]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.1871 0.2500 0.1065 1
H H1 4 0.0982 0.2500 0.6644 1
H H2 4 0.1307 0.2500 0.5005 1
Cl Cl3 4 0.1021 0.7500 0.8773 1
Cl Cl4 4 0.1184 0.7500 0.3371 1
O O5 4 0.1676 0.2500 0.5983 1
] | 5.05 | 0.03 | 0.6756 | 0.0364 |
MP | Ba3Ho2(PS4)4 | data_[Ba12Ho8P16S64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ho 1.2300 1.7500 1.0410
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [19.4359]
_cell_length_b [10.4122]
_cell_length_c [12.7429]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Ba3Ho2(PS4)4]
_chemical_formula_sum '[Ba12 Ho8 P16 S64]'
_cell_volume [2578.7873]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.2271 0.2102 0.6081 1
Ba Ba1 4 0.0000 0.1167 0.2500 1
Ho Ho2 8 0.0733 0.3716 0.8874 1
P P3 8 0.1019 0.4957 0.1399 1
P P4 8 0.1310 0.0638 0.9514 1
S S5 8 0.0165 0.3885 0.0983 1
S S6 8 0.0325 0.1211 0.9147 1
S S7 8 0.0678 0.3206 0.6699 1
S S8 8 0.1472 0.0700 0.1122 1
S S9 8 0.1496 0.1139 0.3940 1
S S10 8 0.1508 0.4358 0.2702 1
S S11 8 0.1665 0.4958 0.5141 1
S S12 8 0.1909 0.2099 0.8862 1
] | 2.424 | 0.0 | 0.4985 | 0.0 |
MP | NaTl2RhF6 | data_[Na4Tl8Rh4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Tl 1.6200 1.9000 1.3325
Rh 2.2800 1.3500 0.7450
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.6724]
_cell_length_b [8.6724]
_cell_length_c [8.6724]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [NaTl2RhF6]
_chemical_formula_sum '[Na4 Tl8 Rh4 F24]'
_cell_volume [652.2593]
_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
Tl Tl1 8 0.2500 0.2500 0.2500 1
Rh Rh2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2331 1
] | 1.785 | 0.0 | 0.4303 | 0.0 |
MP | LiFeSnO4 | data_[Li2Fe2Sn2O8]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [3.1158]
_cell_length_b [5.1856]
_cell_length_c [9.9161]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [LiFeSnO4]
_chemical_formula_sum '[Li2 Fe2 Sn2 O8]'
_cell_volume [160.2153]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.5000 0.2208 0.9415 1
Fe Fe1 2 0.5000 0.2440 0.3508 1
Sn Sn2 2 0.0000 0.2695 0.6342 1
O O3 2 0.0000 0.0421 0.4579 1
O O4 2 0.0000 0.4502 0.2836 1
O O5 2 0.5000 0.0681 0.7294 1
O O6 2 0.5000 0.4556 0.5317 1
] | 2.154 | 0.016 | 0.4717 | 0.0221 |
MP | Na21ZnS10Cl3O40 | data_[Na42Zn2S20Cl6O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [14.2403]
_cell_length_b [14.3425]
_cell_length_c [14.9397]
_cell_angle_alpha [109.4182]
_cell_angle_beta [109.9800]
_cell_angle_gamma [106.8718]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na21ZnS10Cl3O40]
_chemical_formula_sum '[Na42 Zn2 S20 Cl6 O80]'
_cell_volume [2407.5060]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.0047 0.0407 0.7359 1
Na Na1 1 0.0097 0.1614 0.5170 1
Na Na2 1 0.0225 0.2648 0.0286 1
Na Na3 1 0.0357 0.7979 0.0126 1
Na Na4 1 0.0469 0.9984 0.2852 1
Na Na5 1 0.0498 0.5744 0.6955 1
Na Na6 1 0.0850 0.5273 0.4095 1
Na Na7 1 0.0894 0.0058 0.9433 1
Na Na8 1 0.1714 0.4133 0.9514 1
Na Na9 1 0.2056 0.9326 0.7185 1
Na Na10 1 0.2246 0.2234 0.2567 1
Na Na11 1 0.2294 0.2488 0.7408 1
Na Na12 1 0.2780 0.7444 0.7363 1
Na Na13 1 0.2821 0.8230 0.3067 1
Na Na14 1 0.2833 0.0321 0.5020 1
Na Na15 1 0.3054 0.5104 0.4892 1
Na Na16 1 0.3532 0.1017 0.1296 1
Na Na17 1 0.3859 0.6052 0.0161 1
Na Na18 1 0.4451 0.7628 0.4813 1
Na Na19 1 0.4602 0.9459 0.6968 1
Na Na20 1 0.4723 0.2411 0.4733 1
Na Na21 1 0.4840 0.3356 0.0020 1
Na Na22 1 0.5118 0.1399 0.8919 1
Na Na23 1 0.5344 0.9847 0.2993 1
Na Na24 1 0.5487 0.8077 0.0277 1
Na Na25 1 0.6184 0.7004 0.6165 1
Na Na26 1 0.6469 0.9463 0.9237 1
Na Na27 1 0.6528 0.1481 0.1305 1
Na Na28 1 0.7279 0.5956 0.1235 1
Na Na29 1 0.7544 0.3329 0.3436 1
Na Na30 1 0.7549 0.9642 0.4804 1
Na Na31 1 0.7646 0.5119 0.5358 1
Na Na32 1 0.7725 0.0610 0.7843 1
Na Na33 1 0.7766 0.2412 0.5514 1
Na Na34 1 0.7951 0.3017 0.8167 1
Na Na35 1 0.8102 0.8485 0.2758 1
Na Na36 1 0.8460 0.5801 0.9905 1
Na Na37 1 0.8477 0.7725 0.8008 1
Na Na38 1 0.9145 0.4256 0.1628 1
Na Na39 1 0.9558 0.6999 0.4850 1
Na Na40 1 0.9731 0.2056 0.2783 1
Na Na41 1 0.9980 0.5105 0.8468 1
Zn Zn42 1 0.4941 0.4807 0.6916 1
Zn Zn43 1 0.5542 0.5751 0.2717 1
S S44 1 0.0156 0.7686 0.7292 1
S S45 1 0.0229 0.9577 0.5169 1
S S46 1 0.0621 0.5783 0.0729 1
S S47 1 0.2258 0.7606 0.4981 1
S S48 1 0.2399 0.2341 0.0194 1
S S49 1 0.2635 0.2738 0.5214 1
S S50 1 0.2697 0.9986 0.2444 1
S S51 1 0.4215 0.9861 0.9659 1
S S52 1 0.4889 0.4916 0.4170 1
S S53 1 0.4899 0.7271 0.2568 1
S S54 1 0.4917 0.7125 0.7406 1
S S55 1 0.5031 0.5021 0.9262 1
S S56 1 0.5769 0.0496 0.5630 1
S S57 1 0.7295 0.4870 0.7404 1
S S58 1 0.7314 0.4842 0.2582 1
S S59 1 0.7423 0.2124 0.9701 1
S S60 1 0.7797 0.0312 0.2716 1
S S61 1 0.9315 0.0079 0.0275 1
S S62 1 0.9581 0.2362 0.7276 1
S S63 1 0.9786 0.3958 0.4918 1
Cl Cl64 1 0.1005 0.3810 0.2579 1
Cl Cl65 1 0.2099 0.5947 0.8695 1
Cl Cl66 1 0.3499 0.1254 0.7403 1
Cl Cl67 1 0.5984 0.2122 0.3632 1
Cl Cl68 1 0.7871 0.8812 0.6737 1
Cl Cl69 1 0.8785 0.7654 0.1396 1
O O70 1 0.0115 0.0735 0.1472 1
O O71 1 0.0117 0.7376 0.8145 1
O O72 1 0.0246 0.6343 0.0071 1
O O73 1 0.0450 0.8883 0.7686 1
O O74 1 0.0549 0.8844 0.5578 1
O O75 1 0.0571 0.4751 0.9962 1
O O76 1 0.0635 0.0668 0.6126 1
O O77 1 0.0715 0.9755 0.4470 1
O O78 1 0.0812 0.2861 0.7670 1
O O79 1 0.0842 0.5032 0.5551 1
O O80 1 0.1015 0.6988 0.4439 1
O O81 1 0.1016 0.7468 0.7009 1
O O82 1 0.1703 0.1463 0.9025 1
O O83 1 0.1752 0.6522 0.1645 1
O O84 1 0.1795 0.2322 0.4067 1
O O85 1 0.1922 0.9544 0.1273 1
O O86 1 0.1953 0.3164 0.0405 1
O O87 1 0.2064 0.9652 0.2998 1
O O88 1 0.2076 0.2631 0.5867 1
O O89 1 0.2303 0.1775 0.0873 1
O O90 1 0.2653 0.8422 0.4622 1
O O91 1 0.2705 0.6777 0.4726 1
O O92 1 0.2729 0.8226 0.6190 1
O O93 1 0.3133 0.9448 0.9640 1
O O94 1 0.3279 0.1225 0.2934 1
O O95 1 0.3356 0.2173 0.5278 1
O O96 1 0.3403 0.3980 0.5675 1
O O97 1 0.3530 0.9541 0.2558 1
O O98 1 0.3584 0.2895 0.0482 1
O O99 1 0.3689 0.6468 0.6762 1
O O100 1 0.3961 0.4332 0.9188 1
O O101 1 0.4056 0.9438 0.8519 1
O O102 1 0.4137 0.3855 0.4007 1
O O103 1 0.4324 0.6019 0.1781 1
O O104 1 0.4357 0.7538 0.3223 1
O O105 1 0.4518 0.5792 0.4524 1
O O106 1 0.4748 0.0645 0.5230 1
O O107 1 0.4762 0.1119 0.0205 1
O O108 1 0.4782 0.4965 0.8193 1
O O109 1 0.4848 0.4719 0.3094 1
O O110 1 0.4910 0.7868 0.1934 1
O O111 1 0.5026 0.9547 0.0283 1
O O112 1 0.5292 0.7650 0.8582 1
O O113 1 0.5345 0.8009 0.7115 1
O O114 1 0.5455 0.6369 0.7129 1
O O115 1 0.5505 0.6199 0.0111 1
O O116 1 0.5610 0.9696 0.6086 1
O O117 1 0.5854 0.4587 0.9588 1
O O118 1 0.6022 0.0038 0.4732 1
O O119 1 0.6024 0.4306 0.6675 1
O O120 1 0.6071 0.5355 0.5007 1
O O121 1 0.6088 0.7477 0.3290 1
O O122 1 0.6557 0.3637 0.1930 1
O O123 1 0.6580 0.0915 0.8902 1
O O124 1 0.6642 0.5478 0.2318 1
O O125 1 0.6764 0.1575 0.6505 1
O O126 1 0.6861 0.2824 0.9541 1
O O127 1 0.7096 0.9151 0.1806 1
O O128 1 0.7412 0.0445 0.3541 1
O O129 1 0.7562 0.4435 0.8184 1
O O130 1 0.7713 0.6086 0.8020 1
O O131 1 0.7740 0.1125 0.2314 1
O O132 1 0.7800 0.4583 0.6696 1
O O133 1 0.7812 0.5193 0.3763 1
O O134 1 0.7836 0.2296 0.0830 1
O O135 1 0.8147 0.9656 0.0065 1
O O136 1 0.8206 0.5192 0.2295 1
O O137 1 0.8379 0.2404 0.9470 1
O O138 1 0.8948 0.4147 0.5277 1
O O139 1 0.8949 0.1522 0.6102 1
O O140 1 0.8966 0.9057 0.4537 1
O O141 1 0.8998 0.0506 0.3217 1
O O142 1 0.9036 0.6971 0.6287 1
O O143 1 0.9203 0.3252 0.7405 1
O O144 1 0.9320 0.3659 0.3737 1
O O145 1 0.9332 0.1830 0.7930 1
O O146 1 0.9521 0.0778 0.9742 1
O O147 1 0.9531 0.9111 0.9772 1
O O148 1 0.9764 0.5446 0.1072 1
O O149 1 0.9976 0.3070 0.5085 1
] | 3.827 | 0.08 | 0.6069 | 0.0783 |
MP | LiMnF3 | data_[Li8Mn8F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [10.0684]
_cell_length_b [9.3397]
_cell_length_c [5.8908]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [LiMnF3]
_chemical_formula_sum '[Li8 Mn8 F24]'
_cell_volume [553.9438]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2033 0.4203 0.9512 1
Mn Mn1 4 0.0000 0.0937 0.7500 1
Mn Mn2 4 0.0000 0.2823 0.2500 1
F F3 8 0.0991 0.2507 0.9306 1
F F4 8 0.1038 0.0874 0.4143 1
F F5 8 0.1538 0.4302 0.2653 1
] | 3.599 | 0.049 | 0.5919 | 0.0535 |
MP | Ba2GdMoO6 | data_[Ba2Gd1Mo1O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Gd 1.2000 1.8000 1.0750
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.0422]
_cell_length_b [6.0538]
_cell_length_c [6.0582]
_cell_angle_alpha [119.5783]
_cell_angle_beta [119.4803]
_cell_angle_gamma [90.6673]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ba2GdMoO6]
_chemical_formula_sum '[Ba2 Gd1 Mo1 O6]'
_cell_volume [158.0013]
_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 0.2533 0.7517 0.5027 1
Gd Gd1 1 0.0000 0.0000 0.0000 1
Mo Mo2 1 0.5000 0.5000 0.0000 1
O O3 2 0.2411 0.7131 0.9911 1
O O4 2 0.2763 0.2652 0.5264 1
O O5 2 0.2866 0.2400 0.9870 1
] | 0.908 | 0.0 | 0.2976 | 0.0 |
MP | Li2VF5 | data_[Li8V4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.3987]
_cell_length_b [7.6199]
_cell_length_c [8.1299]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Li2VF5]
_chemical_formula_sum '[Li8 V4 F20]'
_cell_volume [396.3892]
_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 0.0130 0.0887 0.5252 1
Li Li1 4 0.2100 0.7512 0.2179 1
V V2 4 0.2325 0.2530 0.1483 1
F F3 4 0.0101 0.7322 0.7751 1
F F4 4 0.0816 0.7522 0.4403 1
F F5 4 0.0844 0.2479 0.3554 1
F F6 4 0.2090 0.5038 0.1102 1
F F7 4 0.2388 0.0009 0.1225 1
] | 2.362 | 0.055 | 0.4925 | 0.0585 |
MP | Ca31Sn20 | data_[Ca124Sn80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [12.5718]
_cell_length_b [12.5718]
_cell_length_c [40.2223]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Ca31Sn20]
_chemical_formula_sum '[Ca124 Sn80]'
_cell_volume [6357.1102]
_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 32 0.0540 0.2105 0.0528 1
Ca Ca1 32 0.0782 0.2127 0.3629 1
Ca Ca2 32 0.0855 0.2132 0.2122 1
Ca Ca3 8 0.0000 0.5000 0.0735 1
Ca Ca4 8 0.0000 0.5000 0.1640 1
Ca Ca5 8 0.1632 0.6632 0.0000 1
Ca Ca6 4 0.0000 0.5000 0.2500 1
Sn Sn7 16 0.1537 0.3463 0.2909 1
Sn Sn8 16 0.1605 0.3395 0.8765 1
Sn Sn9 16 0.1987 0.3013 0.5745 1
Sn Sn10 8 0.0000 0.0000 0.0951 1
Sn Sn11 8 0.0000 0.0000 0.1730 1
Sn Sn12 8 0.0881 0.4119 0.0000 1
Sn Sn13 4 0.0000 0.0000 0.0000 1
Sn Sn14 4 0.0000 0.0000 0.2500 1
] | 0.036 | 0.0 | 0.0291 | 0.0 |
MP | Be(CN)2 | data_[Be2C4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4_2nm]
_cell_length_a [5.3648]
_cell_length_b [5.3648]
_cell_length_c [5.3734]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [102]
_chemical_formula_structural [Be(CN)2]
_chemical_formula_sum '[Be2 C4 N4]'
_cell_volume [154.6525]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Be Be0 2 0.0000 0.0000 0.2436 1
C C1 4 0.1923 0.1923 0.4388 1
N N2 4 0.1826 0.8174 0.0644 1
] | 5.906 | 0.226 | 0.7151 | 0.1705 |
MP | As4Pb8Cl6O11 | data_[As16Pb32Cl24O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
Pb 2.3300 1.8000 1.1225
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7761]
_cell_length_b [11.4467]
_cell_length_c [35.1940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.0229]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [As4Pb8Cl6O11]
_chemical_formula_sum '[As16 Pb32 Cl24 O44]'
_cell_volume [2723.0510]
_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 0.2661 0.6200 0.0567 1
As As1 4 0.2761 0.1285 0.0544 1
As As2 4 0.3013 0.6228 0.1539 1
As As3 4 0.3171 0.1279 0.1527 1
Pb Pb4 4 0.0148 0.6358 0.9114 1
Pb Pb5 4 0.0627 0.0790 0.9042 1
Pb Pb6 4 0.1613 0.1180 0.3206 1
Pb Pb7 4 0.1738 0.6175 0.3300 1
Pb Pb8 4 0.1948 0.1280 0.4857 1
Pb Pb9 4 0.2016 0.6296 0.4917 1
Pb Pb10 4 0.2841 0.1289 0.7123 1
Pb Pb11 4 0.2847 0.6203 0.7105 1
Cl Cl12 4 0.2735 0.1144 0.3936 1
Cl Cl13 4 0.3456 0.1344 0.8179 1
Cl Cl14 4 0.3552 0.6299 0.8190 1
Cl Cl15 4 0.3599 0.6391 0.9584 1
Cl Cl16 4 0.3746 0.1263 0.9641 1
Cl Cl17 4 0.4716 0.1199 0.2483 1
O O18 4 0.0989 0.0014 0.5427 1
O O19 4 0.1000 0.7303 0.0369 1
O O20 4 0.1034 0.0100 0.0433 1
O O21 4 0.1042 0.2436 0.0381 1
O O22 4 0.1439 0.7335 0.1733 1
O O23 4 0.1464 0.5029 0.1685 1
O O24 4 0.1546 0.2343 0.1715 1
O O25 4 0.1661 0.0019 0.1628 1
O O26 4 0.1889 0.6314 0.1056 1
O O27 4 0.2070 0.5857 0.3897 1
O O28 4 0.2164 0.1564 0.1040 1
] | 2.177 | 0.051 | 0.4741 | 0.0552 |
MP | Cu2AgPS4 | data_[Cu4Ag2P2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [7.6615]
_cell_length_b [6.3217]
_cell_length_c [6.2050]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Cu2AgPS4]
_chemical_formula_sum '[Cu4 Ag2 P2 S8]'
_cell_volume [300.5374]
_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
[
Cu Cu0 4 0.2474 0.1852 0.0097 1
Ag Ag1 2 0.0000 0.3528 0.5046 1
P P2 2 0.0000 0.6875 0.0006 1
S S3 4 0.2213 0.8400 0.8781 1
S S4 2 0.0000 0.3682 0.9112 1
S S5 2 0.0000 0.7197 0.3365 1
] | 1.072 | 0.001 | 0.3277 | 0.0024 |
MP | BaThO3 | data_[Ba1Th1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Th 1.3000 1.8000 1.0800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.6001]
_cell_length_b [4.6001]
_cell_length_c [4.6001]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [BaThO3]
_chemical_formula_sum '[Ba1 Th1 O3]'
_cell_volume [97.3433]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.0000 0.0000 0.0000 1
Th Th1 1 0.5000 0.5000 0.5000 1
O O2 3 0.0000 0.5000 0.5000 1
] | 3.203 | 0.083 | 0.5638 | 0.0805 |
MP | MgAl10O16 | data_[Mg3Al30O48]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.7191]
_cell_length_b [5.7191]
_cell_length_c [27.3826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [MgAl10O16]
_chemical_formula_sum '[Mg3 Al30 O48]'
_cell_volume [775.6314]
_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
[
Mg Mg0 3 0.0000 0.0000 0.1900 1
Al Al1 9 0.0107 0.5054 0.7459 1
Al Al2 9 0.1679 0.3358 0.5865 1
Al Al3 3 0.0000 0.0000 0.3082 1
Al Al4 3 0.0000 0.0000 0.5022 1
Al Al5 3 0.0000 0.0000 0.6902 1
Al Al6 3 0.0000 0.0000 0.8107 1
O O7 9 0.0014 0.5007 0.3802 1
O O8 9 0.0030 0.5015 0.6192 1
O O9 9 0.0250 0.5125 0.1242 1
O O10 9 0.1870 0.3741 0.2116 1
O O11 3 0.0000 0.0000 0.1173 1
O O12 3 0.0000 0.0000 0.3770 1
O O13 3 0.0000 0.0000 0.6246 1
O O14 3 0.0000 0.0000 0.8774 1
] | 4.493 | 0.021 | 0.6465 | 0.0275 |
MP | CsSrN9 | data_[Cs4Sr4N36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sr 0.9500 2.0000 1.3200
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.3683]
_cell_length_b [10.3361]
_cell_length_c [9.1210]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.5408]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CsSrN9]
_chemical_formula_sum '[Cs4 Sr4 N36]'
_cell_volume [768.3933]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.2107 0.2500 1
Sr Sr1 4 0.0000 0.2391 0.7500 1
N N2 8 0.0550 0.3956 0.5492 1
N N3 8 0.1721 0.0852 0.6496 1
N N4 8 0.1944 0.0153 0.1023 1
N N5 8 0.2167 0.1169 0.0555 1
N N6 4 0.0000 0.5000 0.0000 1
] | 3.824 | 0.088 | 0.6067 | 0.0842 |
MP | ErP5O14 | data_[Er4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.7950]
_cell_length_b [12.7652]
_cell_length_c [9.1526]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ErP5O14]
_chemical_formula_sum '[Er4 P20 O56]'
_cell_volume [1027.5619]
_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
[
Er Er0 4 0.0212 0.2500 0.5548 1
P P1 8 0.0093 0.5812 0.7950 1
P P2 8 0.2426 0.5711 0.2725 1
P P3 4 0.0738 0.7500 0.0031 1
O O4 8 0.0091 0.6343 0.6517 1
O O5 8 0.0238 0.1531 0.0691 1
O O6 8 0.1147 0.5063 0.1811 1
O O7 8 0.1580 0.1217 0.6612 1
O O8 8 0.1634 0.5265 0.8430 1
O O9 8 0.1704 0.6302 0.3941 1
O O10 4 0.0387 0.7500 0.1612 1
O O11 4 0.2311 0.7500 0.9405 1
] | 5.559 | 0.009 | 0.6998 | 0.014 |
MP | Co3P2H2O9 | data_[Co12P8H8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7947]
_cell_length_b [4.9265]
_cell_length_c [17.0739]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.0509]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Co3P2H2O9]
_chemical_formula_sum '[Co12 P8 H8 O36]'
_cell_volume [735.6408]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.0658 0.0050 0.6774 1
Co Co1 4 0.3328 0.7051 0.4420 1
Co Co2 4 0.4297 0.7126 0.6523 1
P P3 4 0.2374 0.5139 0.7798 1
P P4 4 0.3129 0.2111 0.5541 1
H H5 4 0.0726 0.5521 0.5934 1
H H6 4 0.0871 0.2035 0.9328 1
O O7 4 0.0221 0.7319 0.5862 1
O O8 4 0.0962 0.1708 0.2554 1
O O9 4 0.1804 0.2484 0.6036 1
O O10 4 0.1924 0.6582 0.8556 1
O O11 4 0.2550 0.7377 0.7155 1
O O12 4 0.2772 0.1698 0.9704 1
O O13 4 0.3576 0.5962 0.0469 1
O O14 4 0.3872 0.1452 0.2907 1
O O15 4 0.4602 0.1439 0.0961 1
] | 2.611 | 0.012 | 0.5156 | 0.0176 |
MP | Li7Mn2(CoO4)3 | data_[Li7Mn2Co3O12]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2]
_cell_length_a [4.9910]
_cell_length_b [8.7391]
_cell_length_c [5.0927]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5817]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [Li7Mn2(CoO4)3]
_chemical_formula_sum '[Li7 Mn2 Co3 O12]'
_cell_volume [210.5483]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0000 0.1612 0.5000 1
Li Li1 1 0.0000 0.5063 0.5000 1
Li Li2 1 0.0000 0.8296 0.5000 1
Li Li3 1 0.5000 0.3341 0.5000 1
Li Li4 1 0.5000 0.6765 0.5000 1
Li Li5 1 0.5000 0.8357 0.0000 1
Li Li6 1 0.5000 0.9900 0.5000 1
Mn Mn7 1 0.0000 0.3322 0.0000 1
Mn Mn8 1 0.0000 0.9965 0.0000 1
Co Co9 1 0.0000 0.6734 0.0000 1
Co Co10 1 0.5000 0.1648 0.0000 1
Co Co11 1 0.5000 0.5088 0.0000 1
O O12 2 0.2233 0.8427 0.2337 1
O O13 2 0.2353 0.4888 0.2300 1
O O14 2 0.2404 0.1676 0.2170 1
O O15 2 0.2479 0.6565 0.7678 1
O O16 2 0.2502 0.0125 0.7801 1
O O17 2 0.2536 0.3275 0.7819 1
] | 0.496 | 0.06 | 0.204 | 0.0626 |
MP | BaMg30CrO32 | data_[Ba1Mg30Cr1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mg 1.3100 1.5000 0.8600
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.6774]
_cell_length_b [8.6774]
_cell_length_c [8.6566]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [BaMg30CrO32]
_chemical_formula_sum '[Ba1 Mg30 Cr1 O32]'
_cell_volume [651.8189]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.0000 0.0000 0.0000 1
Mg Mg1 8 0.0000 0.2593 0.2570 1
Mg Mg2 8 0.2510 0.5000 0.2511 1
Mg Mg3 4 0.2511 0.2511 0.5000 1
Mg Mg4 4 0.2576 0.2576 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.0000 1
Mg Mg6 2 0.0000 0.5000 0.5000 1
Mg Mg7 1 0.5000 0.5000 0.0000 1
Mg Mg8 1 0.5000 0.5000 0.5000 1
Cr Cr9 1 0.0000 0.0000 0.5000 1
O O10 8 0.2493 0.2493 0.2498 1
O O11 4 0.0000 0.2625 0.5000 1
O O12 4 0.0000 0.2791 0.0000 1
O O13 4 0.0000 0.5000 0.2546 1
O O14 4 0.2525 0.5000 0.5000 1
O O15 4 0.2560 0.5000 0.0000 1
O O16 2 0.0000 0.0000 0.2758 1
O O17 2 0.5000 0.5000 0.2513 1
] | 0.335 | 0.108 | 0.1564 | 0.0985 |
MP | PrB2ClO4 | data_[Pr2B4Cl2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
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 [P-1]
_cell_length_a [4.2515]
_cell_length_b [6.6095]
_cell_length_c [8.1862]
_cell_angle_alpha [82.1251]
_cell_angle_beta [89.0229]
_cell_angle_gamma [72.2045]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [PrB2ClO4]
_chemical_formula_sum '[Pr2 B4 Cl2 O8]'
_cell_volume [216.8889]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 2 0.2069 0.0340 0.2219 1
B B1 2 0.1690 0.3483 0.8513 1
B B2 2 0.4336 0.4378 0.1957 1
Cl Cl3 2 0.1461 0.1996 0.5432 1
O O4 2 0.0955 0.4645 0.1791 1
O O5 2 0.1626 0.1527 0.9214 1
O O6 2 0.3698 0.7643 0.7893 1
O O7 2 0.4819 0.3723 0.8154 1
] | 5.069 | 0.0 | 0.6766 | 0.0 |
MP | SiBr2 | data_[Si24Br48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [18.8843]
_cell_length_b [10.3854]
_cell_length_c [14.7522]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.0057]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [SiBr2]
_chemical_formula_sum '[Si24 Br48]'
_cell_volume [2718.6352]
_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
[
Si Si0 8 0.1268 0.2048 0.9907 1
Si Si1 8 0.1547 0.3982 0.9219 1
Si Si2 8 0.2171 0.0386 0.0045 1
Br Br3 8 0.0144 0.1295 0.9003 1
Br Br4 8 0.0793 0.4440 0.4366 1
Br Br5 8 0.1257 0.2547 0.1377 1
Br Br6 8 0.1358 0.3667 0.7656 1
Br Br7 8 0.1954 0.1253 0.5890 1
Br Br8 8 0.2004 0.0224 0.3533 1
] | 2.364 | 0.034 | 0.4927 | 0.0402 |
MP | SnSb4S7 | data_[Sn2Sb8S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.3669]
_cell_length_b [3.8994]
_cell_length_c [14.7717]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.6146]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [SnSb4S7]
_chemical_formula_sum '[Sn2 Sb8 S14]'
_cell_volume [633.5521]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 2 0.3810 0.7500 0.2142 1
Sb Sb1 2 0.0561 0.2500 0.1196 1
Sb Sb2 2 0.0722 0.7500 0.6189 1
Sb Sb3 2 0.3314 0.2500 0.5262 1
Sb Sb4 2 0.3444 0.2500 0.9604 1
S S5 2 0.0475 0.2500 0.8195 1
S S6 2 0.1101 0.7500 0.4609 1
S S7 2 0.2333 0.2500 0.2557 1
S S8 2 0.2373 0.7500 0.0379 1
S S9 2 0.2404 0.2500 0.6668 1
S S10 2 0.4690 0.7500 0.6008 1
S S11 2 0.4871 0.7500 0.8950 1
] | 0.708 | 0.007 | 0.2561 | 0.0115 |
MP | Cs3NO4 | data_[Cs12N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.1696]
_cell_length_b [8.9196]
_cell_length_c [6.3191]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cs3NO4]
_chemical_formula_sum '[Cs12 N4 O16]'
_cell_volume [685.9250]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.1457 0.5087 0.1723 1
Cs Cs1 4 0.0722 0.7500 0.6323 1
N N2 4 0.1154 0.2500 0.7831 1
O O3 8 0.1087 0.1204 0.6573 1
O O4 4 0.0281 0.2500 0.9305 1
O O5 4 0.2159 0.2500 0.8947 1
] | 3.37 | 0.034 | 0.576 | 0.0402 |
MP | K4GeO4 | data_[K16Ge4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.6009]
_cell_length_b [6.6585]
_cell_length_c [10.6696]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.4327]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K4GeO4]
_chemical_formula_sum '[K16 Ge4 O16]'
_cell_volume [701.0405]
_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 0.0706 0.6939 0.7018 1
K K1 4 0.1344 0.1643 0.6107 1
K K2 4 0.3387 0.1053 0.4116 1
K K3 4 0.4438 0.5908 0.3081 1
Ge Ge4 4 0.2570 0.6337 0.5076 1
O O5 4 0.1341 0.6670 0.9784 1
O O6 4 0.2003 0.0295 0.8620 1
O O7 4 0.2742 0.0027 0.1582 1
O O8 4 0.4192 0.7439 0.5334 1
] | 2.784 | 0.001 | 0.5306 | 0.0024 |
MP | Tm2CdSe4 | data_[Tm16Cd8Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Cd 1.6900 1.5500 1.0900
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [11.7020]
_cell_length_b [11.7020]
_cell_length_c [11.7020]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Tm2CdSe4]
_chemical_formula_sum '[Tm16 Cd8 Se32]'
_cell_volume [1602.4337]
_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
[
Tm Tm0 16 0.1250 0.1250 0.6250 1
Cd Cd1 8 0.0000 0.0000 0.0000 1
Se Se2 32 0.1172 0.1172 0.3828 1
] | 0.653 | 0.007 | 0.2435 | 0.0115 |
MP | Sb2Pb2S5 | data_[Sb8Pb8S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [20.4587]
_cell_length_b [4.0070]
_cell_length_c [11.3782]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sb2Pb2S5]
_chemical_formula_sum '[Sb8 Pb8 S20]'
_cell_volume [932.7655]
_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 0.0268 0.7500 0.2029 1
Sb Sb1 4 0.1314 0.7500 0.8788 1
Pb Pb2 4 0.0955 0.2500 0.4988 1
Pb Pb3 4 0.2069 0.2500 0.1688 1
S S4 4 0.0204 0.7500 0.6384 1
S S5 4 0.0764 0.2500 0.0681 1
S S6 4 0.1297 0.7500 0.3148 1
S S7 4 0.1688 0.2500 0.7487 1
S S8 4 0.2326 0.7500 0.9922 1
] | 1.042 | 0.015 | 0.3224 | 0.021 |
MP | Lu2(WO4)3 | data_[Lu8W12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [13.8025]
_cell_length_b [9.9694]
_cell_length_c [10.0891]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Lu2(WO4)3]
_chemical_formula_sum '[Lu8 W12 O48]'
_cell_volume [1388.2765]
_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
[
Lu Lu0 8 0.1217 0.2512 0.9609 1
W W1 8 0.1444 0.1018 0.6137 1
W W2 4 0.0000 0.4666 0.2500 1
O O3 8 0.0254 0.1681 0.5755 1
O O4 8 0.0631 0.3632 0.1302 1
O O5 8 0.0861 0.4265 0.8347 1
O O6 8 0.1465 0.0788 0.0932 1
O O7 8 0.1741 0.1437 0.7836 1
O O8 8 0.2328 0.1746 0.5024 1
] | 4.831 | 0.016 | 0.6645 | 0.0221 |
MP | Na4Sn3O8 | data_[Na16Sn12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_132]
_cell_length_a [9.3539]
_cell_length_b [9.3539]
_cell_length_c [9.3539]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [213]
_chemical_formula_structural [Na4Sn3O8]
_chemical_formula_sum '[Na16 Sn12 O32]'
_cell_volume [818.4286]
_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 12 0.1059 0.8750 0.6441 1
Na Na1 4 0.1250 0.3750 0.6250 1
Sn Sn2 12 0.1175 0.6325 0.3750 1
O O3 24 0.0908 0.6342 0.5960 1
O O4 8 0.1194 0.1194 0.1194 1
] | 2.598 | 0.012 | 0.5145 | 0.0176 |
MP | KNb3CuO9 | data_[K4Nb12Cu4O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nb 1.6000 1.4500 0.8200
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnc2]
_cell_length_a [8.9802]
_cell_length_b [10.2701]
_cell_length_c [7.8395]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [30]
_chemical_formula_structural [KNb3CuO9]
_chemical_formula_sum '[K4 Nb12 Cu4 O36]'
_cell_volume [723.0237]
_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 0.0838 0.7469 0.3117 1
Nb Nb1 4 0.1967 0.0616 0.0768 1
Nb Nb2 4 0.2048 0.0623 0.5681 1
Nb Nb3 4 0.4308 0.7468 0.0643 1
Cu Cu4 2 0.5000 0.0000 0.3041 1
Cu Cu5 2 0.5000 0.0000 0.8106 1
O O6 4 0.1466 0.0581 0.3055 1
O O7 4 0.1482 0.2487 0.5547 1
O O8 4 0.2749 0.6228 0.5895 1
O O9 4 0.2751 0.6188 0.0149 1
O O10 4 0.2778 0.0520 0.8015 1
O O11 4 0.4160 0.1133 0.1234 1
O O12 4 0.4160 0.1151 0.4816 1
O O13 4 0.4429 0.6841 0.3035 1
O O14 2 0.0000 0.0000 0.6166 1
O O15 2 0.0000 0.0000 0.9933 1
] | 0.432 | 0.038 | 0.186 | 0.0438 |
MP | K4NaV10O38 | data_[K8Na2V20O76]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [10.4545]
_cell_length_b [10.8529]
_cell_length_c [16.5801]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.8524]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [K4NaV10O38]
_chemical_formula_sum '[K8 Na2 V20 O76]'
_cell_volume [1543.7699]
_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 0.2118 0.2141 0.7640 1
K K1 4 0.2607 0.2250 0.0269 1
Na Na2 2 0.5000 0.0072 0.2500 1
V V3 4 0.0949 0.2782 0.4898 1
V V4 4 0.1181 0.4835 0.3648 1
V V5 4 0.1198 0.0646 0.3696 1
V V6 4 0.1475 0.2793 0.2400 1
V V7 4 0.3763 0.2771 0.4706 1
O O8 4 0.0707 0.2777 0.5785 1
O O9 4 0.0855 0.1037 0.4612 1
O O10 4 0.0879 0.4443 0.4596 1
O O11 4 0.0991 0.2741 0.3462 1
O O12 4 0.1036 0.1023 0.2419 1
O O13 4 0.1115 0.4487 0.2416 1
O O14 4 0.1143 0.0867 0.8630 1
O O15 4 0.1165 0.3656 0.8599 1
O O16 4 0.1303 0.2734 0.1292 1
O O17 4 0.2356 0.0231 0.6382 1
O O18 4 0.3077 0.2721 0.5508 1
O O19 4 0.3247 0.4425 0.4419 1
O O20 4 0.3271 0.1028 0.4419 1
O O21 4 0.3437 0.2732 0.3365 1
O O22 4 0.3917 0.4811 0.7367 1
O O23 4 0.4344 0.2744 0.9537 1
O O24 4 0.4504 0.4973 0.1759 1
O O25 4 0.4842 0.0298 0.0968 1
O O26 2 0.5000 0.2066 0.7500 1
O O27 2 0.5000 0.2207 0.2500 1
] | 0.04 | 0.796 | 0.0316 | 0.3968 |
MP | Al6C3N2 | data_[Al18C9N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.2759]
_cell_length_b [3.2759]
_cell_length_c [40.5221]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Al6C3N2]
_chemical_formula_sum '[Al18 C9 N6]'
_cell_volume [376.6058]
_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 6 0.0000 0.0000 0.0876 1
Al Al1 6 0.0000 0.0000 0.1891 1
Al Al2 6 0.0000 0.0000 0.3084 1
C C3 6 0.0000 0.0000 0.1346 1
C C4 3 0.0000 0.0000 0.0000 1
N N5 6 0.0000 0.0000 0.2639 1
] | 0.115 | 0.098 | 0.0716 | 0.0914 |
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