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 | W3(Se2S)2 | data_[W3Se4S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [3.2750]
_cell_length_b [3.2750]
_cell_length_c [30.2548]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [W3(Se2S)2]
_chemical_formula_sum '[W3 Se4 S2]'
_cell_volume [281.0193]
_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
[
W W0 2 0.0000 0.0000 0.2313 1
W W1 1 0.3333 0.6667 0.0000 1
Se Se2 2 0.3333 0.6667 0.1751 1
Se Se3 2 0.3333 0.6667 0.7125 1
S S4 2 0.0000 0.0000 0.0510 1
] | 0.716 | 0.013 | 0.2579 | 0.0188 |
MP | NaMnF4 | data_[Na2Mn2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8535]
_cell_length_b [5.0174]
_cell_length_c [5.9084]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6718]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaMnF4]
_chemical_formula_sum '[Na2 Mn2 F8]'
_cell_volume [164.3915]
_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 0.5000 0.0000 0.5000 1
Mn Mn1 2 0.0000 0.0000 0.0000 1
F F2 4 0.1192 0.7346 0.8342 1
F F3 4 0.3075 0.1491 0.1136 1
] | 2.052 | 0.0 | 0.4608 | 0.0 |
MP | Li5Ti2Ni5O12 | data_[Li10Ti4Ni10O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [5.0603]
_cell_length_b [8.8849]
_cell_length_c [9.7825]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.8409]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li5Ti2Ni5O12]
_chemical_formula_sum '[Li10 Ti4 Ni10 O24]'
_cell_volume [433.3462]
_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 0.2463 0.0765 0.7539 1
Li Li1 4 0.2478 0.9209 0.2441 1
Li Li2 2 0.0000 0.0836 0.0000 1
Ti Ti3 2 0.0000 0.2523 0.5000 1
Ti Ti4 2 0.0000 0.7541 0.0000 1
Ni Ni5 4 0.2463 0.2470 0.2454 1
Ni Ni6 2 0.0000 0.4195 0.0000 1
Ni Ni7 2 0.0000 0.5830 0.5000 1
Ni Ni8 2 0.0000 0.9178 0.5000 1
O O9 4 0.1111 0.5896 0.8822 1
O O10 4 0.1216 0.0931 0.3803 1
O O11 4 0.1220 0.4066 0.3804 1
O O12 4 0.1223 0.9034 0.8788 1
O O13 4 0.1333 0.2577 0.8845 1
O O14 4 0.1368 0.7501 0.3820 1
] | 0.074 | 0.03 | 0.0511 | 0.0364 |
MP | ErSbPd | data_[Er4Sb4Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Sb 2.0500 1.4500 0.8300
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.5668]
_cell_length_b [6.5668]
_cell_length_c [6.5668]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [ErSbPd]
_chemical_formula_sum '[Er4 Sb4 Pd4]'
_cell_volume [283.1743]
_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 0.0000 0.0000 0.0000 1
Sb Sb1 4 0.0000 0.0000 0.5000 1
Pd Pd2 4 0.2500 0.2500 0.7500 1
] | 0.209 | 0.0 | 0.1117 | 0.0 |
MP | Te4Au(OF5)4 | data_[Te4Au1O4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Au 2.5400 1.3500 1.0700
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.8233]
_cell_length_b [8.8155]
_cell_length_c [10.5250]
_cell_angle_alpha [113.7911]
_cell_angle_beta [92.7517]
_cell_angle_gamma [93.4466]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Te4Au(OF5)4]
_chemical_formula_sum '[Te4 Au1 O4 F20]'
_cell_volume [491.9516]
_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
[
Te Te0 2 0.2554 0.6324 0.7450 1
Te Te1 2 0.2593 0.8877 0.2533 1
Au Au2 1 0.5000 0.0000 0.0000 1
O O3 2 0.2501 0.8698 0.8544 1
O O4 2 0.2852 0.0216 0.1460 1
F F5 2 0.0251 0.3694 0.3494 1
F F6 2 0.0288 0.2088 0.8424 1
F F7 2 0.0887 0.5883 0.8765 1
F F8 2 0.1088 0.0571 0.3825 1
F F9 2 0.2246 0.7600 0.3568 1
F F10 2 0.2624 0.4042 0.6428 1
F F11 2 0.4101 0.6708 0.6078 1
F F12 2 0.4107 0.7146 0.1241 1
F F13 2 0.4582 0.0172 0.6443 1
F F14 2 0.4621 0.3707 0.1607 1
] | 0.266 | 0.025 | 0.1329 | 0.0315 |
MP | RbEr(MoO4)2 | data_[Rb4Er4Mo8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Er 1.2400 1.7500 1.0300
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [5.1278]
_cell_length_b [19.0367]
_cell_length_c [8.1529]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [RbEr(MoO4)2]
_chemical_formula_sum '[Rb4 Er4 Mo8 O32]'
_cell_volume [795.8504]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.2290 0.7500 1
Er Er1 4 0.0000 0.0064 0.2500 1
Mo Mo2 8 0.0240 0.4023 0.0156 1
O O3 8 0.0927 0.3159 0.4749 1
O O4 8 0.2346 0.4048 0.8388 1
O O5 8 0.2435 0.4127 0.1895 1
O O6 8 0.2461 0.0352 0.0061 1
] | 3.602 | 0.0 | 0.5922 | 0.0 |
MP | Mg30CdBiO32 | data_[Mg30Cd1Bi1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cd 1.6900 1.5500 1.0900
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.6763]
_cell_length_b [8.6763]
_cell_length_c [8.6721]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg30CdBiO32]
_chemical_formula_sum '[Mg30 Cd1 Bi1 O32]'
_cell_volume [652.8171]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.0000 0.2511 0.2522 1
Mg Mg1 8 0.2430 0.5000 0.2566 1
Mg Mg2 4 0.2446 0.2446 0.0000 1
Mg Mg3 4 0.2492 0.2492 0.5000 1
Mg Mg4 2 0.0000 0.5000 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.5000 1
Mg Mg6 1 0.0000 0.0000 0.5000 1
Mg Mg7 1 0.5000 0.5000 0.5000 1
Cd Cd8 1 0.0000 0.0000 0.0000 1
Bi Bi9 1 0.5000 0.5000 0.0000 1
O O10 8 0.2512 0.2512 0.2486 1
O O11 4 0.0000 0.2522 0.5000 1
O O12 4 0.0000 0.2643 0.0000 1
O O13 4 0.0000 0.5000 0.2538 1
O O14 4 0.2341 0.5000 0.0000 1
O O15 4 0.2486 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2657 1
O O17 2 0.5000 0.5000 0.2679 1
] | 0.226 | 0.091 | 0.1182 | 0.0864 |
MP | SrTaNO2 | data_[Sr4Ta4N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ta 1.5000 1.4500 0.8200
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.7745]
_cell_length_b [8.0674]
_cell_length_c [5.7952]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3841]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [SrTaNO2]
_chemical_formula_sum '[Sr4 Ta4 N4 O8]'
_cell_volume [269.9682]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0043 0.2530 0.9951 1
Sr Sr1 2 0.4946 0.7511 0.5057 1
Ta Ta2 2 0.0042 0.0015 0.5164 1
Ta Ta3 2 0.4954 0.5020 0.0164 1
N N4 2 0.2364 0.5000 0.2338 1
N N5 2 0.2634 0.0254 0.7337 1
O O6 2 0.0295 0.7493 0.5268 1
O O7 2 0.2227 0.9984 0.2286 1
O O8 2 0.2767 0.4702 0.7295 1
O O9 2 0.4744 0.7491 0.9693 1
] | 1.104 | 0.007 | 0.3332 | 0.0115 |
MP | SrTh2Se5 | data_[Sr4Th8Se20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Th 1.3000 1.8000 1.0800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.8035]
_cell_length_b [7.9691]
_cell_length_c [12.6690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0031]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SrTh2Se5]
_chemical_formula_sum '[Sr4 Th8 Se20]'
_cell_volume [888.8000]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.4946 0.0338 0.8253 1
Th Th1 4 0.0020 0.5177 0.6798 1
Th Th2 4 0.2512 0.5747 0.9912 1
Se Se3 4 0.0439 0.1604 0.6016 1
Se Se4 4 0.2214 0.5427 0.4983 1
Se Se5 4 0.2241 0.1727 0.3152 1
Se Se6 4 0.2355 0.6983 0.2168 1
Se Se7 4 0.4585 0.1711 0.5892 1
] | 1.48 | 0.0 | 0.3909 | 0.0 |
MP | NaMn3P3O13 | data_[Na2Mn6P6O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.5508]
_cell_length_b [6.2624]
_cell_length_c [10.4677]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.1748]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NaMn3P3O13]
_chemical_formula_sum '[Na2 Mn6 P6 O26]'
_cell_volume [488.6484]
_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 0.3275 0.7500 0.7990 1
Mn Mn1 2 0.0000 0.0000 0.0000 1
Mn Mn2 2 0.2348 0.2500 0.5556 1
Mn Mn3 2 0.3613 0.7500 0.1984 1
P P4 2 0.2108 0.7500 0.4757 1
P P5 2 0.2598 0.2500 0.2343 1
P P6 2 0.3111 0.2500 0.8832 1
O O7 4 0.2081 0.0462 0.9079 1
O O8 4 0.2572 0.5569 0.5698 1
O O9 4 0.3774 0.0581 0.2060 1
O O10 2 0.0201 0.7500 0.4036 1
O O11 2 0.0837 0.2500 0.1320 1
O O12 2 0.1252 0.7500 0.0960 1
O O13 2 0.2059 0.2500 0.3682 1
O O14 2 0.3469 0.7500 0.3783 1
O O15 2 0.3547 0.2500 0.7410 1
O O16 2 0.4909 0.7500 0.0454 1
] | 0.935 | 0.004 | 0.3028 | 0.0073 |
MP | Sr3Nb2ZnO9 | data_[Sr3Nb2Zn1O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Nb 1.6000 1.4500 0.8200
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.7518]
_cell_length_b [5.7518]
_cell_length_c [7.0587]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Sr3Nb2ZnO9]
_chemical_formula_sum '[Sr3 Nb2 Zn1 O9]'
_cell_volume [202.2370]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.3333 0.6667 0.1648 1
Sr Sr1 1 0.0000 0.0000 0.5000 1
Nb Nb2 2 0.3333 0.6667 0.6796 1
Zn Zn3 1 0.0000 0.0000 0.0000 1
O O4 6 0.1697 0.3394 0.8286 1
O O5 3 0.0000 0.5000 0.5000 1
] | 2.677 | 0.023 | 0.5214 | 0.0295 |
MP | KAsF6 | data_[K3As3F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
As 2.1800 1.1500 0.6600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.6002]
_cell_length_b [7.6002]
_cell_length_c [7.4125]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [KAsF6]
_chemical_formula_sum '[K3 As3 F18]'
_cell_volume [370.8019]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 3 0.0000 0.0000 0.5000 1
As As1 3 0.0000 0.0000 0.0000 1
F F2 18 0.1093 0.2186 0.1403 1
] | 4.837 | 0.001 | 0.6648 | 0.0024 |
MP | Al2O3 | data_[Al8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.9257]
_cell_length_b [2.9409]
_cell_length_c [5.6705]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0295]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Al2O3]
_chemical_formula_sum '[Al8 O12]'
_cell_volume [192.9497]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.0901 0.0000 0.7956 1
Al Al1 4 0.1578 0.5000 0.3168 1
O O2 4 0.0050 0.5000 0.7426 1
O O3 4 0.1602 0.0000 0.1090 1
O O4 4 0.1736 0.0000 0.5674 1
] | 4.455 | 0.017 | 0.6444 | 0.0232 |
MP | Li2CoNi(PO4)2 | data_[Li4Co2Ni2P4O16]
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
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.7412]
_cell_length_b [5.9660]
_cell_length_c [10.2044]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0103]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li2CoNi(PO4)2]
_chemical_formula_sum '[Li4 Co2 Ni2 P4 O16]'
_cell_volume [288.6419]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.5000 1
Li Li1 2 0.5000 0.0000 0.0000 1
Co Co2 2 0.0181 0.7500 0.2239 1
Ni Ni3 2 0.4834 0.7500 0.7233 1
P P4 2 0.0812 0.2500 0.0953 1
P P5 2 0.4197 0.2500 0.5928 1
O O6 4 0.2218 0.0442 0.1660 1
O O7 4 0.2845 0.0429 0.6653 1
O O8 2 0.2023 0.2500 0.9532 1
O O9 2 0.2427 0.7500 0.8994 1
O O10 2 0.2562 0.7500 0.4030 1
O O11 2 0.2976 0.2500 0.4512 1
] | 2.585 | 0.015 | 0.5133 | 0.021 |
MP | Tl2SO3 | data_[Tl8S4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
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 [6.9769]
_cell_length_b [7.7304]
_cell_length_c [11.2666]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.3345]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Tl2SO3]
_chemical_formula_sum '[Tl8 S4 O12]'
_cell_volume [566.0175]
_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
[
Tl Tl0 4 0.1224 0.1041 0.8001 1
Tl Tl1 4 0.2935 0.6613 0.0449 1
S S2 4 0.4001 0.1627 0.1213 1
O O3 4 0.3049 0.2042 0.5120 1
O O4 4 0.3691 0.6541 0.3621 1
O O5 4 0.4038 0.2446 0.7451 1
] | 2.581 | 0.127 | 0.5129 | 0.1113 |
MP | CaMg14SnO16 | data_[Ca1Mg14Sn1O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.7452]
_cell_length_b [8.7452]
_cell_length_c [4.4149]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CaMg14SnO16]
_chemical_formula_sum '[Ca1 Mg14 Sn1 O16]'
_cell_volume [337.6414]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0000 0.0000 0.0000 1
Mg Mg1 4 0.0000 0.2551 0.5000 1
Mg Mg2 4 0.2415 0.5000 0.5000 1
Mg Mg3 4 0.2489 0.2489 0.0000 1
Mg Mg4 2 0.0000 0.5000 0.0000 1
Sn Sn5 1 0.5000 0.5000 0.0000 1
O O6 4 0.0000 0.2603 0.0000 1
O O7 4 0.2301 0.5000 0.0000 1
O O8 4 0.2503 0.2503 0.5000 1
O O9 2 0.0000 0.5000 0.5000 1
O O10 1 0.0000 0.0000 0.5000 1
O O11 1 0.5000 0.5000 0.5000 1
] | 0.289 | 0.14 | 0.141 | 0.1198 |
MP | BaH2I2O7 | data_[Ba4H8I8O28]
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
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.5022]
_cell_length_b [8.2211]
_cell_length_c [9.1511]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.6060]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaH2I2O7]
_chemical_formula_sum '[Ba4 H8 I8 O28]'
_cell_volume [759.5448]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.1407 0.2500 1
H H1 8 0.0321 0.2595 0.8623 1
I I2 8 0.1848 0.4688 0.6931 1
O O3 8 0.0850 0.3430 0.0867 1
O O4 8 0.1485 0.0516 0.6341 1
O O5 8 0.1842 0.4084 0.5001 1
O O6 4 0.0000 0.1908 0.7500 1
] | 3.661 | 0.014 | 0.5961 | 0.0199 |
MP | Mn2GaMo | data_[Mn4Ga2Mo2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Ga 1.8100 1.3000 0.7600
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.3312]
_cell_length_b [10.5805]
_cell_length_c [14.7119]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Mn2GaMo]
_chemical_formula_sum '[Mn4 Ga2 Mo2]'
_cell_volume [1608.1441]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.2291 0.0000 1
Ga Ga1 2 0.0000 0.0000 0.0000 1
Mo Mo2 2 0.0000 0.5000 0.0000 1
] | 0.436 | 3.168 | 0.1872 | 0.8095 |
MP | K2V3P4O17 | data_[K8V12P16O68]
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 [17.7262]
_cell_length_b [11.6508]
_cell_length_c [7.3830]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [K2V3P4O17]
_chemical_formula_sum '[K8 V12 P16 O68]'
_cell_volume [1524.7651]
_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 0.1454 0.5431 0.7563 1
K K1 4 0.1713 0.1308 0.7359 1
V V2 4 0.0008 0.9981 0.9655 1
V V3 4 0.1017 0.6613 0.2381 1
V V4 4 0.1890 0.3385 0.2433 1
P P5 4 0.0259 0.2903 0.4372 1
P P6 4 0.0301 0.2881 0.0319 1
P P7 4 0.1709 0.8883 0.4445 1
P P8 4 0.1741 0.8890 0.0420 1
O O9 4 0.0085 0.7081 0.7323 1
O O10 4 0.0091 0.0082 0.2373 1
O O11 4 0.0192 0.6331 0.4151 1
O O12 4 0.0244 0.1685 0.5119 1
O O13 4 0.0263 0.6292 0.0430 1
O O14 4 0.0310 0.1654 0.9632 1
O O15 4 0.1064 0.3380 0.4314 1
O O16 4 0.1091 0.9676 0.5143 1
O O17 4 0.1101 0.3373 0.0454 1
O O18 4 0.1128 0.9671 0.9669 1
O O19 4 0.1467 0.7624 0.4273 1
O O20 4 0.1508 0.7625 0.0561 1
O O21 4 0.1554 0.5461 0.2400 1
O O22 4 0.1950 0.9330 0.2444 1
O O23 4 0.2199 0.2062 0.2470 1
O O24 4 0.2427 0.9068 0.5530 1
O O25 4 0.2478 0.9082 0.9416 1
] | 0.095 | 0.064 | 0.0619 | 0.0659 |
MP | LiCuO2 | data_[Li8Cu8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.5869]
_cell_length_b [7.7920]
_cell_length_c [7.9281]
_cell_angle_alpha [66.0633]
_cell_angle_beta [81.6445]
_cell_angle_gamma [82.9831]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiCuO2]
_chemical_formula_sum '[Li8 Cu8 O16]'
_cell_volume [367.0655]
_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 2 0.0864 0.3807 0.1645 1
Li Li1 2 0.1642 0.4175 0.4675 1
Li Li2 2 0.3260 0.0981 0.0442 1
Li Li3 2 0.4135 0.1529 0.6850 1
Cu Cu4 2 0.1242 0.9166 0.8258 1
Cu Cu5 2 0.1247 0.8377 0.4265 1
Cu Cu6 2 0.3652 0.6718 0.0797 1
Cu Cu7 2 0.3761 0.5786 0.6780 1
O O8 2 0.1163 0.1666 0.6650 1
O O9 2 0.1165 0.5907 0.6011 1
O O10 2 0.1256 0.0851 0.2504 1
O O11 2 0.1349 0.6620 0.9757 1
O O12 2 0.3613 0.4297 0.2546 1
O O13 2 0.3685 0.9228 0.9152 1
O O14 2 0.3706 0.8258 0.5144 1
O O15 2 0.3969 0.3233 0.8261 1
] | 0.33 | 0.037 | 0.1547 | 0.0429 |
MP | Li2V5NiO12 | data_[Li4V10Ni2O24]
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
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [10.8908]
_cell_length_b [8.6104]
_cell_length_c [5.6012]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.7825]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li2V5NiO12]
_chemical_formula_sum '[Li4 V10 Ni2 O24]'
_cell_volume [484.2744]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.2718 0.5000 1
Li Li1 2 0.0000 0.7302 0.0000 1
V V2 4 0.2135 0.4047 0.0089 1
V V3 4 0.2269 0.6083 0.5468 1
V V4 2 0.0000 0.9150 0.5000 1
Ni Ni5 2 0.0000 0.0874 0.0000 1
O O6 4 0.0895 0.0954 0.3973 1
O O7 4 0.1106 0.9100 0.8962 1
O O8 4 0.1191 0.7857 0.4387 1
O O9 4 0.1420 0.4418 0.6743 1
O O10 4 0.1536 0.5351 0.1719 1
O O11 4 0.1714 0.2168 0.0613 1
] | 0.828 | 0.087 | 0.2817 | 0.0835 |
MP | Na2Cu2(B4O7)3 | data_[Na8Cu8B48O84]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cu 1.9000 1.3500 0.8200
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [23.6751]
_cell_length_b [4.7139]
_cell_length_c [17.4160]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.0358]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na2Cu2(B4O7)3]
_chemical_formula_sum '[Na8 Cu8 B48 O84]'
_cell_volume [1591.4421]
_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 0.1395 0.4117 0.9899 1
Cu Cu1 8 0.0480 0.4907 0.6065 1
B B2 8 0.0157 0.0867 0.3277 1
B B3 8 0.0575 0.0508 0.4915 1
B B4 8 0.0870 0.3802 0.2967 1
B B5 8 0.1618 0.0677 0.6534 1
B B6 8 0.1647 0.2598 0.7928 1
B B7 8 0.2466 0.0925 0.3158 1
O O8 8 0.0312 0.0835 0.9069 1
O O9 8 0.0367 0.3175 0.4957 1
O O10 8 0.0483 0.2912 0.2042 1
O O11 8 0.0748 0.2820 0.3593 1
O O12 8 0.1076 0.9109 0.5717 1
O O13 8 0.1318 0.2503 0.6966 1
O O14 8 0.1423 0.4336 0.8335 1
O O15 8 0.1940 0.2639 0.6223 1
O O16 8 0.2097 0.1356 0.2218 1
O O17 8 0.2214 0.0923 0.8532 1
O O18 4 0.0000 0.0806 0.7500 1
] | 0.678 | 0.006 | 0.2493 | 0.0101 |
MP | Er4Zr3O12 | data_[Er8Zr6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.3922]
_cell_length_b [6.4199]
_cell_length_c [12.8347]
_cell_angle_alpha [99.1152]
_cell_angle_beta [99.4590]
_cell_angle_gamma [99.3311]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Er4Zr3O12]
_chemical_formula_sum '[Er8 Zr6 O24]'
_cell_volume [503.3123]
_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
[
Er Er0 2 0.1397 0.3086 0.5541 1
Er Er1 2 0.3031 0.6111 0.3193 1
Er Er2 2 0.3094 0.6099 0.8193 1
Er Er3 2 0.3902 0.8626 0.0968 1
Zr Zr4 2 0.0050 0.0054 0.7524 1
Zr Zr5 2 0.1440 0.3185 0.0549 1
Zr Zr6 2 0.3896 0.8564 0.5934 1
O O7 2 0.0412 0.9056 0.0884 1
O O8 2 0.0728 0.9206 0.5932 1
O O9 2 0.0740 0.3178 0.7219 1
O O10 2 0.0781 0.3113 0.2112 1
O O11 2 0.1724 0.5746 0.9656 1
O O12 2 0.1848 0.5916 0.4686 1
O O13 2 0.3179 0.9443 0.7880 1
O O14 2 0.3217 0.9592 0.2949 1
O O15 2 0.4081 0.5650 0.1582 1
O O16 2 0.4138 0.1810 0.0376 1
O O17 2 0.4233 0.5823 0.6589 1
O O18 2 0.4303 0.1703 0.5366 1
] | 4.167 | 0.004 | 0.6278 | 0.0073 |
MP | LiYSiO4 | data_[Li4Y4Si4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Y 1.2200 1.8000 1.0400
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4520]
_cell_length_b [6.2511]
_cell_length_c [10.9400]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.6231]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiYSiO4]
_chemical_formula_sum '[Li4 Y4 Si4 O16]'
_cell_volume [341.6004]
_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 0.0815 0.6341 0.9299 1
Y Y1 4 0.4458 0.1160 0.1526 1
Si Si2 4 0.0963 0.1522 0.8594 1
O O3 4 0.1853 0.1633 0.4758 1
O O4 4 0.2259 0.5707 0.4447 1
O O5 4 0.2300 0.6415 0.7243 1
O O6 4 0.2424 0.1628 0.7528 1
] | 5.275 | 0.0 | 0.6866 | 0.0 |
MP | TiNbBiO6 | data_[Ti2Nb2Bi2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Nb 1.6000 1.4500 0.8200
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.3733]
_cell_length_b [6.9961]
_cell_length_c [7.6593]
_cell_angle_alpha [67.8077]
_cell_angle_beta [69.6946]
_cell_angle_gamma [81.7221]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TiNbBiO6]
_chemical_formula_sum '[Ti2 Nb2 Bi2 O12]'
_cell_volume [250.0075]
_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 1 0.2865 0.8752 0.4804 1
Ti Ti1 1 0.8014 0.8853 0.9632 1
Nb Nb2 1 0.2063 0.1101 0.0386 1
Nb Nb3 1 0.7101 0.1219 0.5237 1
Bi Bi4 1 0.2763 0.5240 0.2430 1
Bi Bi5 1 0.7402 0.5080 0.7479 1
O O6 1 0.0147 0.0389 0.3264 1
O O7 1 0.0704 0.8081 0.0716 1
O O8 1 0.1563 0.6169 0.5572 1
O O9 1 0.2940 0.3716 0.0194 1
O O10 1 0.4364 0.1845 0.4069 1
O O11 1 0.4735 0.8946 0.1901 1
O O12 1 0.5251 0.0996 0.8085 1
O O13 1 0.5576 0.8143 0.5917 1
O O14 1 0.6951 0.6308 0.9854 1
O O15 1 0.8452 0.3875 0.4331 1
O O16 1 0.9252 0.1831 0.9305 1
O O17 1 0.9858 0.9456 0.6822 1
] | 2.386 | 0.004 | 0.4948 | 0.0073 |
MP | Rb2ZrO3 | data_[Rb16Zr8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [6.4661]
_cell_length_b [12.4617]
_cell_length_c [13.9387]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Rb2ZrO3]
_chemical_formula_sum '[Rb16 Zr8 O24]'
_cell_volume [1123.1660]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.0000 0.0544 0.8665 1
Rb Rb1 8 0.0000 0.1286 0.4272 1
Zr Zr2 8 0.0000 0.2454 0.6670 1
O O3 8 0.0000 0.0928 0.6339 1
O O4 8 0.0000 0.1629 0.0535 1
O O5 8 0.2500 0.2203 0.2500 1
] | 3.284 | 0.059 | 0.5698 | 0.0618 |
MP | Ca3Cu3(PO4)4 | data_[Ca6Cu6P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Cu 1.9000 1.3500 0.8200
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 [9.0264]
_cell_length_b [4.9673]
_cell_length_c [16.6649]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.7750]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca3Cu3(PO4)4]
_chemical_formula_sum '[Ca6 Cu6 P8 O32]'
_cell_volume [661.1135]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.1992 0.5303 0.7347 1
Ca Ca1 2 0.5000 0.0000 0.5000 1
Cu Cu2 4 0.2920 0.0305 0.6201 1
Cu Cu3 2 0.0000 0.0000 0.0000 1
P P4 4 0.0636 0.0088 0.4063 1
P P5 4 0.4624 0.0125 0.8401 1
O O6 4 0.0023 0.7111 0.3996 1
O O7 4 0.0671 0.0935 0.3196 1
O O8 4 0.0714 0.6917 0.0823 1
O O9 4 0.2352 0.0554 0.4909 1
O O10 4 0.3204 0.5410 0.2401 1
O O11 4 0.3639 0.0770 0.1500 1
O O12 4 0.4080 0.6486 0.3996 1
O O13 4 0.4656 0.1788 0.3571 1
] | 0.648 | 0.0 | 0.2423 | 0.0 |
MP | LaNO4 | data_[La4N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.3035]
_cell_length_b [5.6393]
_cell_length_c [9.5785]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LaNO4]
_chemical_formula_sum '[La4 N4 O16]'
_cell_volume [394.5077]
_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 0.1837 0.2500 0.1675 1
N N1 4 0.2053 0.2500 0.8349 1
O O2 8 0.1692 0.0556 0.8958 1
O O3 4 0.0248 0.7500 0.6718 1
O O4 4 0.2204 0.7500 0.2152 1
] | 1.352 | 0.1 | 0.3725 | 0.0929 |
MP | SrCdP2O7 | data_[Sr4Cd4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cd 1.6900 1.5500 1.0900
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 [5.5084]
_cell_length_b [8.6723]
_cell_length_c [14.2484]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.5722]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SrCdP2O7]
_chemical_formula_sum '[Sr4 Cd4 P8 O28]'
_cell_volume [628.5067]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.4871 0.6758 0.7701 1
Cd Cd1 4 0.2196 0.1446 0.4064 1
P P2 4 0.0669 0.5312 0.3249 1
P P3 4 0.1761 0.7164 0.9733 1
O O4 4 0.0100 0.1370 0.8410 1
O O5 4 0.1092 0.1745 0.5435 1
O O6 4 0.1821 0.6067 0.4381 1
O O7 4 0.1960 0.1117 0.2369 1
O O8 4 0.2731 0.5534 0.2785 1
O O9 4 0.2803 0.6164 0.9066 1
O O10 4 0.3682 0.7133 0.0845 1
] | 3.905 | 0.0 | 0.6119 | 0.0 |
MP | CsCS(OF)3 | data_[Cs2C2S2O6F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.5847]
_cell_length_b [6.2426]
_cell_length_c [9.9952]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.8604]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [CsCS(OF)3]
_chemical_formula_sum '[Cs2 C2 S2 O6 F6]'
_cell_volume [336.8102]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.0501 0.9896 0.1649 1
C C1 2 0.3490 0.0532 0.6344 1
S S2 2 0.4072 0.9544 0.8165 1
O O3 2 0.1761 0.0040 0.8535 1
O O4 2 0.3778 0.5795 0.1113 1
O O5 2 0.4520 0.7257 0.8027 1
F F6 2 0.1521 0.9528 0.5487 1
F F7 2 0.3008 0.2676 0.6280 1
F F8 2 0.4503 0.5200 0.4161 1
] | 5.607 | 0.127 | 0.7019 | 0.1113 |
MP | NdClO | data_[Nd2Cl2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.0730]
_cell_length_b [4.0730]
_cell_length_c [6.8435]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [NdClO]
_chemical_formula_sum '[Nd2 Cl2 O2]'
_cell_volume [113.5275]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 2 0.0000 0.5000 0.8274 1
Cl Cl1 2 0.0000 0.5000 0.3721 1
O O2 2 0.0000 0.0000 0.0000 1
] | 4.766 | 0.0 | 0.6612 | 0.0 |
MP | Dy14(PbS8)3 | data_[Dy28Pb6S48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [11.9607]
_cell_length_b [8.3891]
_cell_length_c [18.8699]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3612]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Dy14(PbS8)3]
_chemical_formula_sum '[Dy28 Pb6 S48]'
_cell_volume [1797.0022]
_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
[
Dy Dy0 4 0.0059 0.5021 0.6294 1
Dy Dy1 4 0.0415 0.7489 0.1968 1
Dy Dy2 4 0.1240 0.2574 0.1214 1
Dy Dy3 4 0.1683 0.9960 0.7134 1
Dy Dy4 4 0.1691 0.3737 0.8375 1
Dy Dy5 4 0.1788 0.9929 0.9627 1
Dy Dy6 4 0.2104 0.2483 0.5395 1
Pb Pb7 4 0.1637 0.1222 0.3314 1
Pb Pb8 2 0.0000 0.8768 0.5000 1
S S9 4 0.0059 0.1904 0.4169 1
S S10 4 0.0290 0.0667 0.8035 1
S S11 4 0.0602 0.8098 0.3636 1
S S12 4 0.0624 0.4367 0.2442 1
S S13 4 0.1016 0.9409 0.0851 1
S S14 4 0.1097 0.3068 0.9622 1
S S15 4 0.1404 0.5596 0.5325 1
S S16 4 0.1597 0.6771 0.9174 1
S S17 4 0.1780 0.6802 0.7546 1
S S18 4 0.1949 0.5723 0.1340 1
S S19 4 0.2248 0.3114 0.7067 1
S S20 4 0.2452 0.9388 0.5889 1
] | 2.11 | 0.049 | 0.467 | 0.0535 |
MP | K4BaU3O12 | data_[K8Ba2U6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ba 0.8900 2.1500 1.4900
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [8.9119]
_cell_length_b [8.9119]
_cell_length_c [8.9119]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [K4BaU3O12]
_chemical_formula_sum '[K8 Ba2 U6 O24]'
_cell_volume [707.8044]
_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 0.2500 0.2500 0.2500 1
Ba Ba1 2 0.0000 0.0000 0.0000 1
U U2 6 0.0000 0.0000 0.5000 1
O O3 12 0.0000 0.0000 0.2840 1
O O4 12 0.0000 0.2500 0.5000 1
] | 1.99 | 0.036 | 0.454 | 0.042 |
MP | LiSnPO4 | data_[Li12Sn12P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [25.1424]
_cell_length_b [8.6847]
_cell_length_c [5.3967]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [LiSnPO4]
_chemical_formula_sum '[Li12 Sn12 P12 O48]'
_cell_volume [1178.3912]
_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
[
Li Li0 4 0.0737 0.5822 0.7247 1
Li Li1 4 0.0905 0.0708 0.2417 1
Li Li2 4 0.2405 0.9170 0.7348 1
Sn Sn3 4 0.0179 0.2579 0.7413 1
Sn Sn4 4 0.1493 0.7506 0.2573 1
Sn Sn5 4 0.1839 0.2431 0.7168 1
P P6 4 0.0616 0.4180 0.2247 1
P P7 4 0.1042 0.9159 0.7551 1
P P8 4 0.2267 0.0764 0.2275 1
O O9 4 0.0023 0.4596 0.1964 1
O O10 4 0.0658 0.2655 0.3809 1
O O11 4 0.0702 0.0430 0.8782 1
O O12 4 0.0840 0.8813 0.4857 1
O O13 4 0.0847 0.3905 0.9573 1
O O14 4 0.0939 0.5437 0.3628 1
O O15 4 0.0980 0.7638 0.9143 1
O O16 4 0.1639 0.9572 0.7482 1
O O17 4 0.1675 0.0322 0.2420 1
O O18 4 0.2310 0.2305 0.0728 1
O O19 4 0.2393 0.4516 0.5963 1
O O20 4 0.2486 0.1070 0.4953 1
] | 3.654 | 0.052 | 0.5956 | 0.056 |
MP | Ge3(Te3As)2 | data_[Ge9Te18As6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Te 2.1000 1.4000 1.2933
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.1796]
_cell_length_b [4.1796]
_cell_length_c [61.3322]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ge3(Te3As)2]
_chemical_formula_sum '[Ge9 Te18 As6]'
_cell_volume [927.8626]
_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
[
Ge Ge0 6 0.0000 0.0000 0.2747 1
Ge Ge1 3 0.0000 0.0000 0.0000 1
Te Te2 6 0.0000 0.0000 0.0860 1
Te Te3 6 0.0000 0.0000 0.1918 1
Te Te4 6 0.0000 0.0000 0.3619 1
As As5 6 0.0000 0.0000 0.4504 1
] | 0.343 | 0.0 | 0.1589 | 0.0 |
MP | K2Dy4Cu4Se9 | data_[K4Dy8Cu8Se18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Dy 1.2200 1.7500 1.1310
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.3313]
_cell_length_b [4.1149]
_cell_length_c [16.5198]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3702]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K2Dy4Cu4Se9]
_chemical_formula_sum '[K4 Dy8 Cu8 Se18]'
_cell_volume [919.0577]
_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 0.0327 0.0000 0.2694 1
Dy Dy1 4 0.1550 0.5000 0.5563 1
Dy Dy2 4 0.2318 0.0000 0.1032 1
Cu Cu3 4 0.0756 0.5000 0.9713 1
Cu Cu4 4 0.2402 0.0000 0.7286 1
Se Se5 4 0.1071 0.5000 0.1297 1
Se Se6 4 0.1352 0.0000 0.9220 1
Se Se7 4 0.1443 0.5000 0.7229 1
Se Se8 4 0.1986 0.5000 0.3957 1
Se Se9 2 0.0000 0.0000 0.5000 1
] | 0.729 | 0.0 | 0.2607 | 0.0 |
MP | Li2VPHO5 | data_[Li4V2P2H2O10]
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
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3954]
_cell_length_b [5.5980]
_cell_length_c [7.7275]
_cell_angle_alpha [108.3946]
_cell_angle_beta [108.8447]
_cell_angle_gamma [94.1220]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2VPHO5]
_chemical_formula_sum '[Li4 V2 P2 H2 O10]'
_cell_volume [205.6375]
_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 0.2063 0.5742 0.1991 1
Li Li1 2 0.4659 0.1304 0.8324 1
V V2 1 0.0000 0.0000 0.0000 1
V V3 1 0.0000 0.0000 0.5000 1
P P4 2 0.3311 0.6252 0.7712 1
H H5 2 0.3395 0.0769 0.3587 1
O O6 2 0.1385 0.6488 0.8865 1
O O7 2 0.1837 0.9386 0.2758 1
O O8 2 0.2697 0.7784 0.6325 1
O O9 2 0.3329 0.3381 0.6688 1
O O10 2 0.3794 0.2531 0.0728 1
] | 2.832 | 0.079 | 0.5346 | 0.0775 |
MP | NaAlGeO4 | data_[Na12Al12Ge12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
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 [8.9083]
_cell_length_b [8.3850]
_cell_length_c [17.9790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.5966]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaAlGeO4]
_chemical_formula_sum '[Na12 Al12 Ge12 O48]'
_cell_volume [1167.7315]
_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
[
Na Na0 4 0.0029 0.5520 0.7467 1
Na Na1 4 0.2868 0.0237 0.0654 1
Na Na2 4 0.3593 0.0311 0.5897 1
Al Al3 4 0.0228 0.1694 0.4225 1
Al Al4 4 0.3146 0.1701 0.2369 1
Al Al5 4 0.3478 0.6661 0.4080 1
Ge Ge6 4 0.0300 0.7164 0.9215 1
Ge Ge7 4 0.3153 0.7171 0.7337 1
Ge Ge8 4 0.3483 0.2213 0.9100 1
O O9 4 0.0766 0.2328 0.0206 1
O O10 4 0.1173 0.5226 0.9495 1
O O11 4 0.1174 0.2230 0.6897 1
O O12 4 0.1230 0.2277 0.8724 1
O O13 4 0.2038 0.6515 0.4491 1
O O14 4 0.2040 0.6532 0.1457 1
O O15 4 0.2390 0.7377 0.8075 1
O O16 4 0.2622 0.5225 0.6904 1
O O17 4 0.4008 0.1489 0.3488 1
O O18 4 0.4080 0.0282 0.8943 1
O O19 4 0.4580 0.2322 0.5205 1
O O20 4 0.4590 0.2422 0.7081 1
] | 3.968 | 0.0 | 0.6158 | 0.0 |
MP | CsPF6 | data_[Cs3P3F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
P 2.1900 1.0000 0.5500
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.8838]
_cell_length_b [5.8838]
_cell_length_c [14.4071]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CsPF6]
_chemical_formula_sum '[Cs3 P3 F18]'
_cell_volume [431.9436]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 3 -0.0000 -0.0000 0.5000 1
P P1 3 0.0000 0.0000 0.0000 1
F F2 18 0.0698 0.5349 0.6009 1
] | 7.141 | 0.0 | 0.7634 | 0.0 |
MP | NaSn2F5 | data_[Na8Sn16F40]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_2/nbc]
_cell_length_a [9.2269]
_cell_length_b [9.2269]
_cell_length_c [14.0337]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [133]
_chemical_formula_structural [NaSn2F5]
_chemical_formula_sum '[Na8 Sn16 F40]'
_cell_volume [1194.7722]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.5000 0.0000 1
Na Na1 4 0.0000 0.5000 0.2500 1
Sn Sn2 16 0.1681 0.1852 0.1327 1
F F3 16 0.0892 0.3500 0.8850 1
F F4 16 0.1298 0.2810 0.2990 1
F F5 8 0.1935 0.3065 0.5000 1
] | 3.784 | 0.0 | 0.6042 | 0.0 |
MP | Mo3(SeS2)2 | data_[Mo3Se2S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.2331]
_cell_length_b [3.2331]
_cell_length_c [29.6368]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Mo3(SeS2)2]
_chemical_formula_sum '[Mo3 Se2 S4]'
_cell_volume [268.2918]
_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
[
Mo Mo0 1 0.0000 0.0000 0.1156 1
Mo Mo1 1 0.0000 0.0000 0.5783 1
Mo Mo2 1 0.3333 0.6667 0.3470 1
Se Se3 1 0.3333 0.6667 0.5208 1
Se Se4 1 0.3333 0.6667 0.6359 1
S S5 1 0.0000 0.0000 0.2947 1
S S6 1 0.0000 0.0000 0.3992 1
S S7 1 0.3333 0.6667 0.0633 1
S S8 1 0.3333 0.6667 0.1679 1
] | 0.78 | 0.017 | 0.2718 | 0.0232 |
MP | Li3Cr(FeO3)2 | data_[Li6Cr2Fe4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.0372]
_cell_length_b [2.9833]
_cell_length_c [5.9865]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.5755]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3Cr(FeO3)2]
_chemical_formula_sum '[Li6 Cr2 Fe4 O12]'
_cell_volume [226.3281]
_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 0.1658 0.5000 0.3338 1
Li Li1 2 0.0000 0.0000 0.0000 1
Cr Cr2 2 0.0000 0.0000 0.5000 1
Fe Fe3 4 0.1667 0.5000 0.8329 1
O O4 4 0.0051 0.5000 0.7348 1
O O5 4 0.1610 0.0000 0.5951 1
O O6 4 0.1712 0.0000 0.0717 1
] | 1.717 | 0.005 | 0.422 | 0.0088 |
MP | Li5VO3F2 | data_[Li10V2O6F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.0254]
_cell_length_b [3.9206]
_cell_length_c [6.0660]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.1543]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li5VO3F2]
_chemical_formula_sum '[Li10 V2 O6 F4]'
_cell_volume [219.2183]
_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 0.1799 0.5000 0.8473 1
Li Li1 2 0.1890 0.5000 0.3451 1
Li Li2 2 0.2817 0.0000 0.6855 1
Li Li3 2 0.3135 0.0000 0.1262 1
Li Li4 2 0.4628 0.5000 0.5396 1
V V5 2 0.4970 0.5000 0.9924 1
O O6 2 0.1332 0.0000 0.8219 1
O O7 2 0.3264 0.5000 0.6904 1
O O8 2 0.4968 0.0000 0.0675 1
F F9 2 0.1910 0.0000 0.3273 1
F F10 2 0.3462 0.5000 0.2016 1
] | 1.763 | 0.088 | 0.4277 | 0.0842 |
MP | Sn2(SO4)3 | data_[Sn8S12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
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 [8.8531]
_cell_length_b [9.2323]
_cell_length_c [15.0269]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.9602]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sn2(SO4)3]
_chemical_formula_sum '[Sn8 S12 O48]'
_cell_volume [1018.7070]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.1430 0.5388 0.3902 1
Sn Sn1 4 0.3692 0.5299 0.1223 1
S S2 4 0.0308 0.1295 0.6564 1
S S3 4 0.2335 0.6111 0.6394 1
S S4 4 0.4575 0.2272 0.9936 1
O O5 4 0.0001 0.2274 0.1959 1
O O6 4 0.1023 0.5614 0.6681 1
O O7 4 0.1236 0.0281 0.7523 1
O O8 4 0.1288 0.6157 0.5171 1
O O9 4 0.1450 0.5688 0.9281 1
O O10 4 0.1583 0.1504 0.6246 1
O O11 4 0.2794 0.1570 0.9646 1
O O12 4 0.2848 0.7415 0.1811 1
O O13 4 0.3845 0.5090 0.6823 1
O O14 4 0.3955 0.6155 0.4378 1
O O15 4 0.4535 0.2373 0.3975 1
O O16 4 0.4895 0.1477 0.5613 1
] | 2.368 | 0.007 | 0.4931 | 0.0115 |
MP | TaGaFe2 | data_[Ta4Ga4Fe8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Ga 1.8100 1.3000 0.7600
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.8866]
_cell_length_b [5.8866]
_cell_length_c [5.8866]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [TaGaFe2]
_chemical_formula_sum '[Ta4 Ga4 Fe8]'
_cell_volume [203.9805]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 4 0.0000 0.0000 0.0000 1
Ga Ga1 4 0.0000 0.0000 0.5000 1
Fe Fe2 8 0.2500 0.2500 0.2500 1
] | 0.06 | 0.0 | 0.0434 | 0.0 |
MP | WN3F5 | data_[W4N12F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4795]
_cell_length_b [10.0261]
_cell_length_c [11.3140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.6978]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [WN3F5]
_chemical_formula_sum '[W4 N12 F20]'
_cell_volume [606.3676]
_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
[
W W0 4 0.1505 0.5362 0.7874 1
N N1 4 0.3522 0.6557 0.9020 1
N N2 4 0.4030 0.1632 0.0068 1
N N3 4 0.4776 0.7495 0.9479 1
F F4 4 0.0477 0.5762 0.3312 1
F F5 4 0.0858 0.0790 0.4099 1
F F6 4 0.1464 0.1315 0.7085 1
F F7 4 0.2058 0.6406 0.6563 1
F F8 4 0.4285 0.0740 0.2796 1
] | 3.291 | 0.252 | 0.5703 | 0.1845 |
MP | CsSmGeS4 | data_[Cs4Sm4Ge4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sm 1.1700 1.8500 1.2290
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.5907]
_cell_length_b [6.8614]
_cell_length_c [18.0861]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [CsSmGeS4]
_chemical_formula_sum '[Cs4 Sm4 Ge4 S16]'
_cell_volume [817.8785]
_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 0.0053 0.0061 0.0323 1
Sm Sm1 4 0.2069 0.0198 0.7725 1
Ge Ge2 4 0.2083 0.5151 0.1667 1
S S3 4 0.0595 0.0114 0.4064 1
S S4 4 0.0623 0.2494 0.6470 1
S S5 4 0.1004 0.7535 0.6553 1
S S6 4 0.1013 0.5808 0.2810 1
] | 2.463 | 0.0 | 0.5021 | 0.0 |
MP | LaH4C4NO8 | data_[La4H16C16N4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8852]
_cell_length_b [15.9565]
_cell_length_c [8.8904]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0928]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LaH4C4NO8]
_chemical_formula_sum '[La4 H16 C16 N4 O32]'
_cell_volume [834.3023]
_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 0.0757 0.0996 0.3214 1
H H1 4 0.3171 0.5910 0.6737 1
H H2 4 0.3793 0.6911 0.6347 1
H H3 4 0.4495 0.1111 0.9241 1
H H4 4 0.4534 0.1368 0.7388 1
C C5 4 0.0594 0.7373 0.4528 1
C C6 4 0.0952 0.0251 0.9613 1
C C7 4 0.1631 0.2271 0.6221 1
C C8 4 0.4193 0.5283 0.0445 1
N N9 4 0.4478 0.6327 0.6619 1
O O10 4 0.0891 0.0257 0.8186 1
O O11 4 0.1390 0.6716 0.3951 1
O O12 4 0.1442 0.7242 0.0665 1
O O13 4 0.2125 0.5303 0.9957 1
O O14 4 0.2410 0.0616 0.0472 1
O O15 4 0.2424 0.1594 0.5697 1
O O16 4 0.2509 0.2321 0.2313 1
O O17 4 0.4996 0.5673 0.1573 1
] | 3.28 | 0.012 | 0.5695 | 0.0176 |
MP | NiH4SeO5 | data_[Ni4H16Se4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
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 [P2_1/c]
_cell_length_a [6.5022]
_cell_length_b [8.8356]
_cell_length_c [9.1774]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.7982]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiH4SeO5]
_chemical_formula_sum '[Ni4 H16 Se4 O20]'
_cell_volume [432.9613]
_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
[
Ni Ni0 4 0.3326 0.1379 0.4818 1
H H1 4 0.0709 0.1467 0.1278 1
H H2 4 0.1973 0.5171 0.7063 1
H H3 4 0.1974 0.0773 0.8687 1
H H4 4 0.4259 0.1347 0.8583 1
Se Se5 4 0.2609 0.6550 0.1624 1
O O6 4 0.0434 0.2041 0.5026 1
O O7 4 0.0928 0.0631 0.2105 1
O O8 4 0.3473 0.1419 0.9251 1
O O9 4 0.3620 0.5915 0.0333 1
O O10 4 0.4080 0.6692 0.7340 1
] | 3.89 | 0.006 | 0.6109 | 0.0101 |
MP | LiSm6B3O14 | data_[Li4Sm24B12O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sm 1.1700 1.8500 1.2290
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.6130]
_cell_length_b [15.9113]
_cell_length_c [12.2829]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.1310]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiSm6B3O14]
_chemical_formula_sum '[Li4 Sm24 B12 O56]'
_cell_volume [1248.3561]
_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 0.1196 0.6037 0.4399 1
Sm Sm1 4 0.0142 0.1748 0.5543 1
Sm Sm2 4 0.1517 0.1437 0.9241 1
Sm Sm3 4 0.2375 0.0043 0.4379 1
Sm Sm4 4 0.3351 0.5138 0.2832 1
Sm Sm5 4 0.4114 0.1657 0.3334 1
Sm Sm6 4 0.4479 0.6780 0.8062 1
B B7 4 0.0416 0.6931 0.2213 1
B B8 4 0.2080 0.5007 0.6445 1
B B9 4 0.4558 0.6731 0.5269 1
O O10 4 0.0520 0.6084 0.2012 1
O O11 4 0.0526 0.2246 0.2297 1
O O12 4 0.0657 0.0790 0.7205 1
O O13 4 0.1159 0.7495 0.6783 1
O O14 4 0.1477 0.5842 0.6178 1
O O15 4 0.1763 0.0504 0.2187 1
O O16 4 0.2762 0.2322 0.1214 1
O O17 4 0.2858 0.0857 0.6235 1
O O18 4 0.2978 0.5982 0.1055 1
O O19 4 0.3024 0.0326 0.0953 1
O O20 4 0.3592 0.7036 0.5744 1
O O21 4 0.4485 0.2314 0.9961 1
O O22 4 0.4729 0.5894 0.9641 1
O O23 4 0.4752 0.5891 0.5098 1
] | 4.511 | 0.0 | 0.6475 | 0.0 |
MP | Li2CoP2O7 | data_[Li8Co4P8O28]
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 [P1]
_cell_length_a [7.1930]
_cell_length_b [8.7888]
_cell_length_c [9.9922]
_cell_angle_alpha [89.9573]
_cell_angle_beta [70.3238]
_cell_angle_gamma [66.2698]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2CoP2O7]
_chemical_formula_sum '[Li8 Co4 P8 O28]'
_cell_volume [537.8141]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.2018 0.0103 0.1165 1
Li Li1 1 0.2272 0.7587 0.6620 1
Li Li2 1 0.2747 0.2457 0.8395 1
Li Li3 1 0.2929 0.9894 0.3857 1
Li Li4 1 0.7016 0.0105 0.6150 1
Li Li5 1 0.7257 0.7539 0.1609 1
Li Li6 1 0.7670 0.2474 0.3526 1
Li Li7 1 0.7994 0.9900 0.8826 1
Co Co8 1 0.1847 0.6614 0.9900 1
Co Co9 1 0.3146 0.3352 0.4984 1
Co Co10 1 0.6819 0.6642 0.4922 1
Co Co11 1 0.8175 0.3330 0.0088 1
P P12 1 0.0130 0.1482 0.6830 1
P P13 1 0.0509 0.3925 0.2058 1
P P14 1 0.4457 0.6070 0.2959 1
P P15 1 0.4890 0.8549 0.8165 1
P P16 1 0.5120 0.1442 0.1867 1
P P17 1 0.5520 0.3929 0.7034 1
P P18 1 0.9531 0.6034 0.7925 1
P P19 1 0.9843 0.8563 0.3138 1
O O20 1 0.0229 0.5454 0.1309 1
O O21 1 0.0247 0.2546 0.1264 1
O O22 1 0.0282 0.0090 0.3387 1
O O23 1 0.0436 0.1544 0.8271 1
O O24 1 0.0988 0.5523 0.6324 1
O O25 1 0.1938 0.1626 0.5547 1
O O26 1 0.2030 0.6866 0.2967 1
O O27 1 0.2955 0.3144 0.2033 1
O O28 1 0.3110 0.8384 0.9454 1
O O29 1 0.4049 0.4345 0.8637 1
O O30 1 0.4552 0.8497 0.6734 1
O O31 1 0.4680 0.9913 0.1639 1
O O32 1 0.4715 0.4577 0.3757 1
O O33 1 0.4766 0.7453 0.3720 1
O O34 1 0.5184 0.5465 0.6288 1
O O35 1 0.5266 0.2539 0.6256 1
O O36 1 0.5323 0.0079 0.8411 1
O O37 1 0.5435 0.1532 0.3310 1
O O38 1 0.5997 0.5598 0.1376 1
O O39 1 0.6910 0.1583 0.0574 1
O O40 1 0.7061 0.6850 0.8001 1
O O41 1 0.7987 0.3186 0.6972 1
O O42 1 0.8081 0.8393 0.4435 1
O O43 1 0.8987 0.4348 0.3647 1
O O44 1 0.9505 0.8502 0.1709 1
O O45 1 0.9710 0.9948 0.6573 1
O O46 1 0.9793 0.4586 0.8773 1
O O47 1 0.9896 0.7437 0.8616 1
] | 0.065 | 0.063 | 0.0462 | 0.0651 |
MP | Li6AsS5I | data_[Li6As1S5I1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.2182]
_cell_length_b [7.2905]
_cell_length_c [7.2956]
_cell_angle_alpha [61.1837]
_cell_angle_beta [61.0541]
_cell_angle_gamma [60.3859]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li6AsS5I]
_chemical_formula_sum '[Li6 As1 S5 I1]'
_cell_volume [276.7986]
_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 0.4548 0.9882 0.5914 1
Li Li1 1 0.4555 0.5919 0.9828 1
Li Li2 1 0.5936 0.9733 0.9879 1
Li Li3 1 0.9668 0.6088 0.4528 1
Li Li4 1 0.9705 0.4432 0.9744 1
Li Li5 1 0.9786 0.9747 0.5914 1
As As6 1 0.5008 0.4990 0.5023 1
S S7 1 0.3726 0.3811 0.3762 1
S S8 1 0.3786 0.8639 0.3811 1
S S9 1 0.3791 0.3787 0.8630 1
S S10 1 0.7449 0.7546 0.7552 1
S S11 1 0.8696 0.3763 0.3772 1
I I12 1 0.0146 0.9862 0.9844 1
] | 1.54 | 0.0 | 0.3991 | 0.0 |
MP | ZrPbS3 | data_[Zr4Pb4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.2253]
_cell_length_b [3.8166]
_cell_length_c [14.1711]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ZrPbS3]
_chemical_formula_sum '[Zr4 Pb4 S12]'
_cell_volume [498.9555]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.1658 0.2500 0.0487 1
Pb Pb1 4 0.0228 0.2500 0.6726 1
S S2 4 0.0094 0.2500 0.8953 1
S S3 4 0.1690 0.2500 0.4904 1
S S4 4 0.2274 0.7500 0.7136 1
] | 1.247 | 0.003 | 0.3565 | 0.0058 |
MP | Li2MnO3 | data_[Li8Mn4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.0102]
_cell_length_b [8.6600]
_cell_length_c [5.0897]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4532]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li2MnO3]
_chemical_formula_sum '[Li8 Mn4 O12]'
_cell_volume [208.2291]
_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 0.3386 0.5000 1
Li Li1 2 0.0000 0.0000 0.5000 1
Li Li2 2 0.0000 0.5000 0.0000 1
Mn Mn3 4 0.0000 0.1669 0.0000 1
O O4 8 0.2461 0.1786 0.7763 1
O O5 4 0.2190 0.0000 0.2275 1
] | 1.368 | 0.0 | 0.3749 | 0.0 |
MP | Sr2NiTeO6 | data_[Sr8Ni4Te4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ni 1.9100 1.3500 0.7400
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.0060]
_cell_length_b [8.0060]
_cell_length_c [8.0060]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Sr2NiTeO6]
_chemical_formula_sum '[Sr8 Ni4 Te4 O24]'
_cell_volume [513.1471]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.2500 0.2500 0.2500 1
Ni Ni1 4 0.0000 0.0000 0.5000 1
Te Te2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2420 1
] | 1.708 | 0.015 | 0.4209 | 0.021 |
MP | Sr2Ni(SeO3)3 | data_[Sr4Ni2Se6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ni 1.9100 1.3500 0.7400
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.4441]
_cell_length_b [7.7208]
_cell_length_c [8.8496]
_cell_angle_alpha [103.0205]
_cell_angle_beta [105.4910]
_cell_angle_gamma [95.3936]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sr2Ni(SeO3)3]
_chemical_formula_sum '[Sr4 Ni2 Se6 O18]'
_cell_volume [471.0617]
_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 0.1283 0.4817 0.3068 1
Sr Sr1 2 0.2523 0.9126 0.1114 1
Ni Ni2 2 0.4064 0.6647 0.7480 1
Se Se3 2 0.1408 0.9160 0.7062 1
Se Se4 2 0.2649 0.3646 0.9126 1
Se Se5 2 0.4054 0.2127 0.5451 1
O O6 2 0.0071 0.1224 0.1799 1
O O7 2 0.0243 0.2993 0.8521 1
O O8 2 0.1361 0.6964 0.5989 1
O O9 2 0.2734 0.5925 0.9125 1
O O10 2 0.3248 0.3603 0.1147 1
O O11 2 0.3343 0.4223 0.5749 1
O O12 2 0.3591 0.9433 0.8509 1
O O13 2 0.3695 0.7501 0.3278 1
O O14 2 0.4343 0.1870 0.3549 1
] | 3.077 | 0.0 | 0.5543 | 0.0 |
MP | Nb4Pb3(O6F)2 | data_[Nb32Pb24O96F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
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 [Amm2]
_cell_length_a [7.5842]
_cell_length_b [18.2541]
_cell_length_c [18.2855]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Nb4Pb3(O6F)2]
_chemical_formula_sum '[Nb32 Pb24 O96 F16]'
_cell_volume [2531.5070]
_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
[
Nb Nb0 8 0.2492 0.1987 0.0007 1
Nb Nb1 4 0.0000 0.1522 0.4044 1
Nb Nb2 4 0.0000 0.1580 0.6143 1
Nb Nb3 4 0.2499 0.0000 0.6972 1
Nb Nb4 4 0.2507 0.0000 0.3011 1
Nb Nb5 4 0.5000 0.1007 0.8465 1
Nb Nb6 4 0.5000 0.1071 0.1563 1
Pb Pb7 4 0.0000 0.1141 0.8264 1
Pb Pb8 4 0.0000 0.1158 0.1783 1
Pb Pb9 4 0.2399 0.0000 0.5014 1
Pb Pb10 4 0.2622 0.0000 0.0090 1
Pb Pb11 4 0.5000 0.1738 0.3874 1
Pb Pb12 4 0.5000 0.1810 0.6188 1
O O13 8 0.1902 0.0755 0.6269 1
O O14 8 0.1903 0.2227 0.5777 1
O O15 8 0.1908 0.0762 0.3706 1
O O16 8 0.1909 0.2207 0.4208 1
O O17 8 0.3037 0.1257 0.0733 1
O O18 8 0.3077 0.0779 0.2211 1
O O19 8 0.3107 0.0780 0.7780 1
O O20 8 0.3139 0.1310 0.9220 1
O O21 4 0.0000 0.1052 0.4981 1
O O22 4 0.0000 0.1721 0.9970 1
O O23 4 0.0000 0.1795 0.7107 1
O O24 4 0.5000 0.2065 0.1733 1
O O25 4 0.5000 0.2463 0.9999 1
O O26 2 0.0000 0.0000 0.2536 1
O O27 2 0.0000 0.0000 0.7444 1
O O28 2 0.5000 0.0000 0.1009 1
O O29 2 0.5000 0.0000 0.3277 1
O O30 2 0.5000 0.0000 0.6709 1
O O31 2 0.5000 0.0000 0.8895 1
F F32 4 0.0000 0.1772 0.2920 1
F F33 4 0.5000 0.0870 0.4951 1
F F34 4 0.5000 0.2088 0.8173 1
F F35 2 0.0000 0.0000 0.0909 1
F F36 2 0.0000 0.0000 0.9089 1
] | 2.798 | 0.0 | 0.5318 | 0.0 |
MP | K3GeS3 | data_[K12Ge4S12]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.7965]
_cell_length_b [12.5772]
_cell_length_c [8.3249]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.6690]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K3GeS3]
_chemical_formula_sum '[K12 Ge4 S12]'
_cell_volume [823.0493]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.3319 0.5000 1
K K1 4 0.2161 0.0000 0.6856 1
K K2 4 0.2500 0.2500 0.0000 1
Ge Ge3 4 0.1184 0.0000 0.1564 1
S S4 8 0.0966 0.1462 0.2998 1
S S5 4 0.1316 0.5000 0.8571 1
] | 2.416 | 0.0 | 0.4977 | 0.0 |
MP | CsCdAuS2 | data_[Cs4Cd4Au4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cd 1.6900 1.5500 1.0900
Au 2.5400 1.3500 1.0700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmme]
_cell_length_a [6.8398]
_cell_length_b [14.1946]
_cell_length_c [6.2247]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [67]
_chemical_formula_structural [CsCdAuS2]
_chemical_formula_sum '[Cs4 Cd4 Au4 S8]'
_cell_volume [604.3465]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.2500 0.2305 1
Cd Cd1 4 0.2500 0.0000 0.5000 1
Au Au2 4 0.0000 0.0000 0.0000 1
S S3 8 0.0000 0.1052 0.7099 1
] | 2.07 | 0.001 | 0.4628 | 0.0024 |
MP | Ba2NaReO6 | data_[Ba8Na4Re4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
Re 1.9000 1.3500 0.7125
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.4213]
_cell_length_b [8.4213]
_cell_length_c [8.4213]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2NaReO6]
_chemical_formula_sum '[Ba8 Na4 Re4 O24]'
_cell_volume [597.2255]
_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
Na Na1 4 0.0000 0.0000 0.0000 1
Re Re2 4 0.0000 0.0000 0.5000 1
O O3 24 0.0000 0.0000 0.2739 1
] | 1.869 | 0.0 | 0.4403 | 0.0 |
MP | Pd(SN)4 | data_[Pd4S16N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pd 2.2000 1.4000 0.8462
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.1262]
_cell_length_b [13.4377]
_cell_length_c [8.4718]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.7755]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Pd(SN)4]
_chemical_formula_sum '[Pd4 S16 N16]'
_cell_volume [957.9339]
_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
[
Pd Pd0 4 0.2234 0.6434 0.7743 1
S S1 4 0.1155 0.0956 0.7660 1
S S2 4 0.1465 0.0160 0.2698 1
S S3 4 0.4659 0.6953 0.2984 1
S S4 4 0.4707 0.6009 0.8045 1
N N5 4 0.0012 0.6806 0.7450 1
N N6 4 0.0386 0.5146 0.2532 1
N N7 4 0.2936 0.7142 0.2794 1
N N8 4 0.4318 0.2040 0.6874 1
] | 0.829 | 0.599 | 0.282 | 0.3325 |
MP | InSnBr3 | data_[In16Sn16Br48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Sn 1.9600 1.4500 0.8300
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [12.0597]
_cell_length_b [12.2280]
_cell_length_c [18.0364]
_cell_angle_alpha [89.6131]
_cell_angle_beta [89.9811]
_cell_angle_gamma [85.0240]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [InSnBr3]
_chemical_formula_sum '[In16 Sn16 Br48]'
_cell_volume [2649.6547]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 1 0.0592 0.4434 0.0868 1
In In1 1 0.0994 0.7206 0.2519 1
In In2 1 0.2237 0.6006 0.7486 1
In In3 1 0.2755 0.8935 0.7447 1
In In4 1 0.3923 0.7704 0.2471 1
In In5 1 0.4404 0.0577 0.4187 1
In In6 1 0.4915 0.4994 0.5008 1
In In7 1 0.4988 0.5014 0.9986 1
In In8 1 0.5555 0.9404 0.9163 1
In In9 1 0.6044 0.2281 0.7479 1
In In10 1 0.7247 0.1099 0.2463 1
In In11 1 0.7800 0.4011 0.2500 1
In In12 1 0.9001 0.2779 0.7505 1
In In13 1 0.9451 0.5567 0.5860 1
In In14 1 0.9971 0.0051 0.4999 1
In In15 1 0.9987 0.0006 0.9990 1
Sn Sn16 1 0.0946 0.4225 0.4051 1
Sn Sn17 1 0.1006 0.0855 0.2429 1
Sn Sn18 1 0.2223 0.7629 0.5007 1
Sn Sn19 1 0.2287 0.7178 0.9922 1
Sn Sn20 1 0.2603 0.2507 0.6086 1
Sn Sn21 1 0.2687 0.2287 0.8881 1
Sn Sn22 1 0.4100 0.4023 0.2508 1
Sn Sn23 1 0.4145 0.0933 0.0950 1
Sn Sn24 1 0.5846 0.9057 0.5935 1
Sn Sn25 1 0.5923 0.5936 0.7465 1
Sn Sn26 1 0.7296 0.7736 0.1100 1
Sn Sn27 1 0.7335 0.7698 0.3891 1
Sn Sn28 1 0.7716 0.2798 0.4886 1
Sn Sn29 1 0.7740 0.2774 0.9979 1
Sn Sn30 1 0.8859 0.9220 0.7483 1
Sn Sn31 1 0.9211 0.5920 0.9058 1
Br Br32 1 0.0194 0.7194 0.0667 1
Br Br33 1 0.0197 0.7185 0.4334 1
Br Br34 1 0.0579 0.0588 0.7460 1
Br Br35 1 0.0677 0.7823 0.8734 1
Br Br36 1 0.0801 0.7902 0.6249 1
Br Br37 1 0.1151 0.3765 0.2574 1
Br Br38 1 0.1306 0.3689 0.7484 1
Br Br39 1 0.2071 0.9322 0.3704 1
Br Br40 1 0.2092 0.9518 0.1318 1
Br Br41 1 0.2137 0.5131 0.9336 1
Br Br42 1 0.2304 0.4972 0.5687 1
Br Br43 1 0.2438 0.2480 0.4377 1
Br Br44 1 0.2508 0.2521 0.0641 1
Br Br45 1 0.2669 0.0086 0.9290 1
Br Br46 1 0.2816 0.9903 0.5686 1
Br Br47 1 0.2870 0.5510 0.3688 1
Br Br48 1 0.2993 0.5664 0.1310 1
Br Br49 1 0.3622 0.1356 0.7512 1
Br Br50 1 0.3825 0.1178 0.2451 1
Br Br51 1 0.4323 0.7054 0.8685 1
Br Br52 1 0.4375 0.4406 0.7525 1
Br Br53 1 0.4484 0.7095 0.6313 1
Br Br54 1 0.4879 0.2293 0.5746 1
Br Br55 1 0.4949 0.2259 0.9278 1
Br Br56 1 0.5051 0.7771 0.0740 1
Br Br57 1 0.5063 0.7716 0.4285 1
Br Br58 1 0.5567 0.2824 0.1292 1
Br Br59 1 0.5615 0.5587 0.2507 1
Br Br60 1 0.5631 0.2952 0.3652 1
Br Br61 1 0.6162 0.8805 0.7442 1
Br Br62 1 0.6353 0.8651 0.2515 1
Br Br63 1 0.6992 0.4391 0.6361 1
Br Br64 1 0.7141 0.4323 0.8730 1
Br Br65 1 0.7238 0.9934 0.0714 1
Br Br66 1 0.7305 0.9905 0.4292 1
Br Br67 1 0.7513 0.7458 0.9373 1
Br Br68 1 0.7521 0.7490 0.5644 1
Br Br69 1 0.7778 0.4775 0.0670 1
Br Br70 1 0.7851 0.4863 0.4345 1
Br Br71 1 0.7859 0.0517 0.6308 1
Br Br72 1 0.7962 0.0554 0.8624 1
Br Br73 1 0.8716 0.6280 0.2510 1
Br Br74 1 0.8837 0.6193 0.7579 1
Br Br75 1 0.9255 0.2126 0.3740 1
Br Br76 1 0.9334 0.1987 0.1323 1
Br Br77 1 0.9412 0.9378 0.2495 1
Br Br78 1 0.9771 0.2780 0.5670 1
Br Br79 1 0.9832 0.2792 0.9342 1
] | 2.044 | 0.044 | 0.46 | 0.0492 |
MP | CuAg5As3O11 | data_[Cu2Ag10As6O22]
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
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.9910]
_cell_length_b [9.1494]
_cell_length_c [10.5402]
_cell_angle_alpha [96.9251]
_cell_angle_beta [91.2271]
_cell_angle_gamma [92.1042]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuAg5As3O11]
_chemical_formula_sum '[Cu2 Ag10 As6 O22]'
_cell_volume [572.9539]
_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 1 0.0000 0.0000 0.0000 1
Cu Cu1 1 0.5000 0.0000 0.5000 1
Ag Ag2 2 0.2083 0.6767 0.3444 1
Ag Ag3 2 0.2531 0.3544 0.1301 1
Ag Ag4 2 0.2543 0.3238 0.8316 1
Ag Ag5 2 0.2887 0.6589 0.6895 1
Ag Ag6 2 0.4502 0.9909 0.8317 1
As As7 2 0.0455 0.0341 0.3093 1
As As8 2 0.2551 0.7046 0.0122 1
As As9 2 0.2717 0.3174 0.4772 1
O O10 2 0.0312 0.1972 0.4236 1
O O11 2 0.0338 0.8118 0.0710 1
O O12 2 0.0756 0.1085 0.1671 1
O O13 2 0.1584 0.5884 0.8799 1
O O14 2 0.1800 0.3997 0.6188 1
O O15 2 0.2045 0.0545 0.6750 1
O O16 2 0.2822 0.9455 0.3493 1
O O17 2 0.3220 0.4310 0.3639 1
O O18 2 0.3516 0.6100 0.1330 1
O O19 2 0.4738 0.8213 0.9755 1
O O20 2 0.4953 0.7897 0.5189 1
] | 0.009 | 0.002 | 0.0097 | 0.0042 |
MP | LiNi5O3F5 | data_[Li3Ni15O9F15]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [6.0480]
_cell_length_b [6.0480]
_cell_length_c [15.0008]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [LiNi5O3F5]
_chemical_formula_sum '[Li3 Ni15 O9 F15]'
_cell_volume [475.1890]
_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 0.2458 1
Ni Ni1 9 0.1700 0.3399 0.4522 1
Ni Ni2 3 0.0000 0.0000 0.0165 1
Ni Ni3 3 0.0000 0.0000 0.6325 1
O O4 9 0.0234 0.5117 0.3809 1
F F5 9 0.1804 0.8196 0.2036 1
F F6 3 0.0000 0.0000 0.3789 1
F F7 3 0.0000 0.0000 0.8682 1
] | 2.661 | 0.08 | 0.52 | 0.0783 |
MP | KTiNbO5 | data_[K4Ti4Nb4O20]
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
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.5435]
_cell_length_b [3.8220]
_cell_length_c [18.7384]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KTiNbO5]
_chemical_formula_sum '[K4 Ti4 Nb4 O20]'
_cell_volume [468.6297]
_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 0.2123 0.7500 0.1937 1
Ti Ti1 4 0.1828 0.7500 0.5347 1
Nb Nb2 4 0.2290 0.7500 0.8897 1
O O3 4 0.0334 0.7500 0.6199 1
O O4 4 0.0697 0.2500 0.0760 1
O O5 4 0.1460 0.2500 0.5103 1
O O6 4 0.1668 0.7500 0.7957 1
O O7 4 0.2336 0.2500 0.9217 1
] | 2.707 | 0.001 | 0.524 | 0.0024 |
MP | SrCaMn2O6 | data_[Sr2Ca2Mn4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [7.6830]
_cell_length_b [5.4677]
_cell_length_c [5.4295]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [SrCaMn2O6]
_chemical_formula_sum '[Sr2 Ca2 Mn4 O12]'
_cell_volume [228.0872]
_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 0.5000 0.2459 0.0115 1
Ca Ca1 2 0.0000 0.2495 0.9942 1
Mn Mn2 4 0.2457 0.2504 0.5013 1
O O3 4 0.2148 0.4807 0.2294 1
O O4 4 0.2674 0.0200 0.7688 1
O O5 2 0.0000 0.1880 0.4980 1
O O6 2 0.5000 0.2918 0.4971 1
] | 0.561 | 0.063 | 0.221 | 0.0651 |
MP | Zn2SiO4 | data_[Zn8Si4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [7.0960]
_cell_length_b [7.0960]
_cell_length_c [6.5521]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Zn2SiO4]
_chemical_formula_sum '[Zn8 Si4 O16]'
_cell_volume [329.9218]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 8 0.1577 0.2500 0.1250 1
Si Si1 4 0.0000 0.0000 0.5000 1
O O2 16 0.0124 0.6934 0.8905 1
] | 2.686 | 0.026 | 0.5222 | 0.0325 |
MP | Lu20Os5I24 | data_[Lu20Os5I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Os 2.2000 1.3000 0.6730
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [11.9183]
_cell_length_b [12.7115]
_cell_length_c [14.3106]
_cell_angle_alpha [99.7731]
_cell_angle_beta [107.7251]
_cell_angle_gamma [109.1049]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Lu20Os5I24]
_chemical_formula_sum '[Lu20 Os5 I24]'
_cell_volume [1861.9292]
_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
[
Lu Lu0 2 0.0256 0.7105 0.2385 1
Lu Lu1 2 0.1148 0.5874 0.9043 1
Lu Lu2 2 0.1262 0.3868 0.0310 1
Lu Lu3 2 0.1859 0.8334 0.1021 1
Lu Lu4 2 0.2030 0.5523 0.2845 1
Lu Lu5 2 0.2655 0.0010 0.3576 1
Lu Lu6 2 0.2785 0.8038 0.4858 1
Lu Lu7 2 0.3637 0.6750 0.1492 1
Lu Lu8 2 0.4824 0.2204 0.5767 1
Lu Lu9 2 0.4956 0.0242 0.7056 1
Os Os10 2 0.0962 0.5946 0.0957 1
Os Os11 2 0.2922 0.7901 0.2908 1
Os Os12 1 0.5000 0.0000 0.5000 1
I I13 2 0.0044 0.2376 0.1539 1
I I14 2 0.0277 0.4784 0.6484 1
I I15 2 0.0498 0.8818 0.4343 1
I I16 2 0.0527 0.1230 0.8810 1
I I17 2 0.2383 0.2279 0.4329 1
I I18 2 0.2626 0.8226 0.6969 1
I I19 2 0.3055 0.4670 0.9133 1
I I20 2 0.3379 0.1040 0.1871 1
I I21 2 0.3393 0.1796 0.7273 1
I I22 2 0.3691 0.6015 0.5163 1
I I23 2 0.3922 0.8345 0.0088 1
I I24 2 0.4012 0.4695 0.2298 1
] | 0.016 | 0.0 | 0.0153 | 0.0 |
MP | Hf2N2O | data_[Hf12N12O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.7024]
_cell_length_b [3.2572]
_cell_length_c [8.1768]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.4559]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hf2N2O]
_chemical_formula_sum '[Hf12 N12 O6]'
_cell_volume [358.8863]
_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
[
Hf Hf0 4 0.0303 0.0000 0.8089 1
Hf Hf1 4 0.1292 0.5000 0.4746 1
Hf Hf2 4 0.1961 0.5000 0.1323 1
N N3 4 0.0352 0.5000 0.6566 1
N N4 4 0.1266 0.0000 0.2855 1
N N5 4 0.1718 0.0000 0.9643 1
O O6 4 0.2098 0.0000 0.6174 1
O O7 2 0.0000 0.5000 0.0000 1
] | 2.018 | 0.073 | 0.4571 | 0.0729 |
MP | RbPrF4 | data_[Rb4Pr4F16]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.4954]
_cell_length_b [3.8415]
_cell_length_c [16.3487]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [RbPrF4]
_chemical_formula_sum '[Rb4 Pr4 F16]'
_cell_volume [407.9336]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.2257 0.2500 0.2002 1
Pr Pr1 4 0.2487 0.7500 0.4415 1
F F2 4 0.0002 0.2500 0.0547 1
F F3 4 0.0967 0.2500 0.8129 1
F F4 4 0.1129 0.2500 0.3698 1
F F5 4 0.1305 0.2500 0.5346 1
] | 6.859 | 0.0 | 0.7531 | 0.0 |
MP | RbInAs2O7 | data_[Rb4In4As8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
In 1.7800 1.5500 0.9400
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.9986]
_cell_length_b [8.8637]
_cell_length_c [10.6958]
_cell_angle_alpha [88.8365]
_cell_angle_beta [89.9437]
_cell_angle_gamma [74.2691]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [RbInAs2O7]
_chemical_formula_sum '[Rb4 In4 As8 O28]'
_cell_volume [729.7440]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.3096 0.0557 0.1874 1
Rb Rb1 2 0.3394 0.5389 0.3171 1
In In2 2 0.2621 0.2611 0.5958 1
In In3 2 0.2647 0.7676 0.8979 1
As As4 2 0.0512 0.2009 0.8676 1
As As5 2 0.0684 0.6734 0.6407 1
As As6 2 0.3447 0.8500 0.5735 1
As As7 2 0.3710 0.3312 0.9002 1
O O8 2 0.0435 0.7476 0.7885 1
O O9 2 0.0435 0.2347 0.7092 1
O O10 2 0.1284 0.3342 0.4142 1
O O11 2 0.1380 0.8123 0.5433 1
O O12 2 0.1490 0.3407 0.9383 1
O O13 2 0.1599 0.7427 0.0831 1
O O14 2 0.1677 0.0237 0.9244 1
O O15 2 0.2318 0.5068 0.6271 1
O O16 2 0.3101 0.0348 0.5142 1
O O17 2 0.3915 0.5152 0.8841 1
O O18 2 0.3976 0.8193 0.7282 1
O O19 2 0.4218 0.2246 0.7667 1
O O20 2 0.4911 0.2212 0.0188 1
O O21 2 0.4929 0.7166 0.4888 1
] | 2.551 | 0.0 | 0.5102 | 0.0 |
MP | K2TcBr6 | data_[K8Tc4Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Tc 1.9000 1.3500 0.7417
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.6149]
_cell_length_b [10.6149]
_cell_length_c [10.6149]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2TcBr6]
_chemical_formula_sum '[K8 Tc4 Br24]'
_cell_volume [1196.0564]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
Tc Tc1 4 0.0000 0.0000 0.0000 1
Br Br2 24 0.0000 0.0000 0.2387 1
] | 1.037 | 0.0 | 0.3215 | 0.0 |
MP | KNaS | data_[K4Na4S4]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.8450]
_cell_length_b [4.6632]
_cell_length_c [8.4338]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KNaS]
_chemical_formula_sum '[K4 Na4 S4]'
_cell_volume [308.5336]
_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 0.0144 0.2500 0.1839 1
Na Na1 4 0.1462 0.2500 0.5751 1
S S2 4 0.2193 0.7500 0.3950 1
] | 2.485 | 0.0 | 0.5042 | 0.0 |
MP | LuCuS2 | data_[Lu4Cu4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [3.9320]
_cell_length_b [6.1962]
_cell_length_c [13.1821]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [LuCuS2]
_chemical_formula_sum '[Lu4 Cu4 S8]'
_cell_volume [321.1627]
_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 4 0.2179 0.2462 0.1342 1
Cu Cu1 4 0.2065 0.1518 0.4436 1
S S2 4 0.2160 0.4843 0.9600 1
S S3 4 0.2217 0.0190 0.7927 1
] | 1.763 | 0.012 | 0.4277 | 0.0176 |
MP | Ca5(PtN3)2 | data_[Ca20Pt8N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Pt 2.2800 1.3500 0.8050
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.0953]
_cell_length_b [6.8950]
_cell_length_c [12.1223]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.4241]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca5(PtN3)2]
_chemical_formula_sum '[Ca20 Pt8 N24]'
_cell_volume [813.4120]
_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 0.0603 0.2535 0.5010 1
Ca Ca1 8 0.1657 0.1264 0.2315 1
Ca Ca2 4 0.0000 0.3849 0.7500 1
Pt Pt3 8 0.2356 0.0564 0.9573 1
N N4 8 0.0444 0.0485 0.8747 1
N N5 8 0.1280 0.4518 0.1295 1
N N6 8 0.2103 0.4638 0.3880 1
] | 0.154 | 0.299 | 0.0892 | 0.2083 |
MP | Co2As2O7 | data_[Co4As4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.8725]
_cell_length_b [6.5201]
_cell_length_c [8.7109]
_cell_angle_alpha [90.2385]
_cell_angle_beta [90.0579]
_cell_angle_gamma [102.0612]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Co2As2O7]
_chemical_formula_sum '[Co4 As4 O14]'
_cell_volume [270.6266]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 1 0.5052 0.4977 0.8112 1
Co Co1 1 0.5064 0.0018 0.3164 1
Co Co2 1 0.5083 0.4990 0.1927 1
Co Co3 1 0.5096 0.9935 0.6962 1
As As4 1 0.0994 0.2764 0.4999 1
As As5 1 0.1000 0.7749 0.0013 1
As As6 1 0.8999 0.2512 0.0003 1
As As7 1 0.9007 0.7525 0.4991 1
O O8 1 0.2444 0.3858 0.0030 1
O O9 1 0.2467 0.8848 0.5041 1
O O10 1 0.2905 0.2663 0.3359 1
O O11 1 0.2907 0.2771 0.6637 1
O O12 1 0.2925 0.7744 0.1645 1
O O13 1 0.2946 0.7671 0.8385 1
O O14 1 0.7108 0.2439 0.8316 1
O O15 1 0.7124 0.2398 0.1682 1
O O16 1 0.7144 0.7383 0.6680 1
O O17 1 0.7187 0.7493 0.3280 1
O O18 1 0.7957 0.5799 0.0010 1
O O19 1 0.7966 0.0790 0.5048 1
O O20 1 0.9289 0.4834 0.4846 1
O O21 1 0.9337 0.9840 0.9870 1
] | 1.993 | 0.017 | 0.4544 | 0.0232 |
MP | Rb2LuCl5 | data_[Rb8Lu4Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Lu 1.2700 1.7500 1.0010
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.4606]
_cell_length_b [7.3495]
_cell_length_c [14.8808]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Rb2LuCl5]
_chemical_formula_sum '[Rb8 Lu4 Cl20]'
_cell_volume [1034.6825]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0238 0.7500 0.2120 1
Rb Rb1 4 0.1638 0.2500 0.4171 1
Lu Lu2 4 0.1789 0.2500 0.0651 1
Cl Cl3 8 0.1655 0.0058 0.6182 1
Cl Cl4 4 0.0000 0.0000 0.0000 1
Cl Cl5 4 0.0205 0.2500 0.2035 1
Cl Cl6 4 0.2124 0.7500 0.4039 1
] | 5.03 | 0.0 | 0.6746 | 0.0 |
MP | MgH2(CO2)2 | data_[Mg12H24C24O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.5100]
_cell_length_b [10.0630]
_cell_length_c [18.5754]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.8530]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MgH2(CO2)2]
_chemical_formula_sum '[Mg12 H24 C24 O48]'
_cell_volume [1721.5709]
_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
[
Mg Mg0 4 0.3788 0.0779 0.1348 1
Mg Mg1 4 0.4312 0.1132 0.6912 1
Mg Mg2 2 0.0000 0.0000 0.0000 1
Mg Mg3 2 0.5000 0.0000 0.0000 1
H H4 4 0.0099 0.2049 0.5097 1
H H5 4 0.2014 0.0404 0.7300 1
H H6 4 0.2336 0.6630 0.4250 1
H H7 4 0.2520 0.7024 0.7349 1
H H8 4 0.4771 0.1074 0.5409 1
H H9 4 0.4925 0.7464 0.1271 1
C C10 4 0.1275 0.2253 0.5566 1
C C11 4 0.2282 0.5991 0.4712 1
C C12 4 0.2318 0.6302 0.6834 1
C C13 4 0.3113 0.0166 0.7914 1
C C14 4 0.4713 0.2151 0.5506 1
C C15 4 0.4999 0.6671 0.1709 1
O O16 4 0.1032 0.6046 0.6198 1
O O17 4 0.1167 0.6044 0.4680 1
O O18 4 0.1659 0.1523 0.0634 1
O O19 4 0.2112 0.1289 0.5982 1
O O20 4 0.3278 0.5005 0.3637 1
O O21 4 0.3407 0.5258 0.5250 1
O O22 4 0.3459 0.5812 0.6958 1
O O23 4 0.4124 0.0090 0.7813 1
O O24 4 0.4415 0.1986 0.2468 1
O O25 4 0.4514 0.5544 0.1366 1
O O26 4 0.4549 0.2459 0.6114 1
O O27 4 0.4815 0.2047 0.0032 1
] | 4.894 | 0.12 | 0.6678 | 0.1067 |
MP | Pr2NiPtO6 | data_[Pr4Ni2Pt2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Ni 1.9100 1.3500 0.7400
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5160]
_cell_length_b [5.8050]
_cell_length_c [9.6297]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.0093]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Pr2NiPtO6]
_chemical_formula_sum '[Pr4 Ni2 Pt2 O12]'
_cell_volume [252.5561]
_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 4 0.2329 0.0648 0.7506 1
Ni Ni1 2 0.5000 0.0000 0.5000 1
Pt Pt2 2 0.0000 0.0000 0.0000 1
O O3 4 0.1419 0.2048 0.4478 1
O O4 4 0.2503 0.6994 0.4496 1
O O5 4 0.3485 0.0305 0.2492 1
] | 1.826 | 0.0 | 0.4352 | 0.0 |
MP | MgTiO3 | data_[Mg6Ti6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.1032]
_cell_length_b [5.1032]
_cell_length_c [14.0440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [MgTiO3]
_chemical_formula_sum '[Mg6 Ti6 O18]'
_cell_volume [316.7412]
_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
[
Mg Mg0 6 0.0000 0.0000 0.3547 1
Ti Ti1 6 0.0000 0.0000 0.1436 1
O O2 18 0.0170 0.3718 0.4200 1
] | 3.529 | 0.0 | 0.5872 | 0.0 |
MP | AgSbS2 | data_[Ag3Sb3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.9762]
_cell_length_b [3.9762]
_cell_length_c [18.9339]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [AgSbS2]
_chemical_formula_sum '[Ag3 Sb3 S6]'
_cell_volume [259.2460]
_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
[
Ag Ag0 3 0.0000 0.0000 0.0000 1
Sb Sb1 3 -0.0000 -0.0000 0.5000 1
S S2 6 0.0000 0.0000 0.2501 1
] | 0.076 | 0.057 | 0.0522 | 0.0602 |
MP | Na2Si4O9 | data_[Na24Si48O108]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.9948]
_cell_length_b [9.4372]
_cell_length_c [22.2772]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.3363]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2Si4O9]
_chemical_formula_sum '[Na24 Si48 O108]'
_cell_volume [2015.0510]
_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
[
Na Na0 4 0.0503 0.0447 0.6139 1
Na Na1 4 0.0996 0.0366 0.1159 1
Na Na2 4 0.2578 0.0419 0.4275 1
Na Na3 4 0.3176 0.0262 0.9227 1
Na Na4 4 0.3448 0.5234 0.2722 1
Na Na5 4 0.3574 0.5514 0.7956 1
Si Si6 4 0.0046 0.7419 0.6554 1
Si Si7 4 0.0307 0.0027 0.7584 1
Si Si8 4 0.1061 0.2392 0.0097 1
Si Si9 4 0.1760 0.7387 0.4826 1
Si Si10 4 0.1835 0.7408 0.8468 1
Si Si11 4 0.1958 0.2245 0.2544 1
Si Si12 4 0.2845 0.7433 0.6605 1
Si Si13 4 0.3059 0.0052 0.5870 1
Si Si14 4 0.3613 0.0006 0.0790 1
Si Si15 4 0.4157 0.2354 0.1967 1
Si Si16 4 0.4607 0.2252 0.3933 1
Si Si17 4 0.4838 0.2278 0.5435 1
O O18 4 0.0075 0.1026 0.3168 1
O O19 4 0.0367 0.6897 0.4876 1
O O20 4 0.0710 0.2319 0.4294 1
O O21 4 0.0750 0.1066 0.2204 1
O O22 4 0.0764 0.1104 0.8330 1
O O23 4 0.1138 0.7416 0.8978 1
O O24 4 0.1183 0.6100 0.7941 1
O O25 4 0.1451 0.1113 0.7380 1
O O26 4 0.1549 0.1147 0.5531 1
O O27 4 0.1679 0.6911 0.6838 1
O O28 4 0.1832 0.6062 0.3131 1
O O29 4 0.2075 0.1055 0.0425 1
O O30 4 0.2264 0.6012 0.0097 1
O O31 4 0.2287 0.6026 0.1260 1
O O32 4 0.2840 0.6123 0.6148 1
O O33 4 0.2899 0.6119 0.5042 1
O O34 4 0.2938 0.1874 0.3372 1
O O35 4 0.2960 0.1905 0.2185 1
O O36 4 0.3522 0.6938 0.8957 1
O O37 4 0.3811 0.1139 0.5487 1
O O38 4 0.3903 0.1063 0.6661 1
O O39 4 0.4278 0.7463 0.2348 1
O O40 4 0.4360 0.1075 0.1545 1
O O41 4 0.4435 0.1062 0.0414 1
O O42 4 0.4540 0.6098 0.1243 1
O O43 4 0.4679 0.1910 0.4672 1
O O44 4 0.4792 0.1081 0.8813 1
] | 4.637 | 0.063 | 0.6543 | 0.0651 |
MP | Ba2V2FeO9 | data_[Ba4V4Fe2O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.2723]
_cell_length_b [6.0636]
_cell_length_c [9.3363]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.3119]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ba2V2FeO9]
_chemical_formula_sum '[Ba4 V4 Fe2 O18]'
_cell_volume [430.0735]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.2741 0.7500 0.7628 1
Ba Ba1 2 0.3172 0.2500 0.4103 1
V V2 2 0.0446 0.7500 0.3318 1
V V3 2 0.4309 0.7500 0.1766 1
Fe Fe4 2 0.0000 0.0000 0.0000 1
O O5 4 0.0029 0.5065 0.2141 1
O O6 4 0.4983 0.5224 0.2978 1
O O7 2 0.0774 0.2500 0.5579 1
O O8 2 0.1455 0.2500 0.0577 1
O O9 2 0.1922 0.7500 0.0532 1
O O10 2 0.2612 0.7500 0.4547 1
O O11 2 0.4597 0.2500 0.9429 1
] | 0.3 | 0.047 | 0.1447 | 0.0518 |
MP | Fe4P3(HO5)3 | data_[Fe16P12H12O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [19.8784]
_cell_length_b [7.5050]
_cell_length_c [7.5641]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.4643]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Fe4P3(HO5)3]
_chemical_formula_sum '[Fe16 P12 H12 O60]'
_cell_volume [1101.8679]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 8 0.0760 0.2758 0.1557 1
Fe Fe1 8 0.1690 0.0106 0.8518 1
P P2 8 0.1688 0.3641 0.5865 1
P P3 4 0.0000 0.1132 0.7500 1
H H4 8 0.2035 0.2082 0.1237 1
H H5 4 0.0000 0.4918 0.7500 1
O O6 8 0.0197 0.2328 0.9165 1
O O7 8 0.0627 0.0096 0.2398 1
O O8 8 0.1128 0.4981 0.6050 1
O O9 8 0.1419 0.2456 0.4149 1
O O10 8 0.1633 0.1278 0.0992 1
O O11 8 0.1862 0.2402 0.7533 1
O O12 8 0.2342 0.4632 0.5636 1
O O13 4 0.0000 0.3776 0.2500 1
] | 1.453 | 0.003 | 0.3871 | 0.0058 |
MP | ErBi2ClO4 | data_[Er1Bi2Cl1O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Bi 2.0200 1.6000 1.0350
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.8799]
_cell_length_b [3.8799]
_cell_length_c [8.9999]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [ErBi2ClO4]
_chemical_formula_sum '[Er1 Bi2 Cl1 O4]'
_cell_volume [135.4824]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 1 0.0000 0.0000 0.0000 1
Bi Bi1 2 0.5000 0.5000 0.2780 1
Cl Cl2 1 0.0000 0.0000 0.5000 1
O O3 4 0.0000 0.5000 0.1520 1
] | 1.377 | 0.0 | 0.3762 | 0.0 |
MP | SmAg(WO4)2 | data_[Sm4Ag4W8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Ag 1.9300 1.6000 1.0867
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.2326]
_cell_length_b [10.9644]
_cell_length_c [7.4046]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.4300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SmAg(WO4)2]
_chemical_formula_sum '[Sm4 Ag4 W8 O32]'
_cell_volume [659.7044]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.0000 0.3015 0.0000 1
Ag Ag1 4 0.1857 0.5000 0.5164 1
W W2 4 0.0000 0.1631 0.5000 1
W W3 4 0.2112 0.0000 0.9685 1
O O4 8 0.0497 0.2643 0.3566 1
O O5 8 0.1735 0.1280 0.0883 1
O O6 8 0.2247 0.1241 0.7566 1
O O7 4 0.0203 0.0000 0.3407 1
O O8 4 0.0579 0.5000 0.8646 1
] | 3.139 | 0.0 | 0.559 | 0.0 |
MP | PtS | data_[Pt8S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pt 2.2800 1.3500 0.8050
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P4_2/m]
_cell_length_a [6.4994]
_cell_length_b [6.4994]
_cell_length_c [6.6625]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [84]
_chemical_formula_structural [PtS]
_chemical_formula_sum '[Pt8 S8]'
_cell_volume [281.4367]
_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
[
Pt Pt0 4 0.2565 0.4707 0.0000 1
Pt Pt1 2 0.0000 0.0000 0.2500 1
Pt Pt2 2 0.0000 0.5000 0.5000 1
S S3 8 0.1932 0.6924 0.2733 1
] | 0.188 | 0.035 | 0.1034 | 0.0411 |
MP | AlGa3N4 | data_[Al1Ga3N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Ga 1.8100 1.3000 0.7600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-43m]
_cell_length_a [4.5070]
_cell_length_b [4.5070]
_cell_length_c [4.5070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [215]
_chemical_formula_structural [AlGa3N4]
_chemical_formula_sum '[Al1 Ga3 N4]'
_cell_volume [91.5482]
_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 0.0000 0.0000 0.0000 1
Ga Ga1 3 0.0000 0.5000 0.5000 1
N N2 4 0.2444 0.2444 0.2444 1
] | 2.181 | 0.011 | 0.4745 | 0.0164 |
MP | SrHfS3 | data_[Sr4Hf4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Hf 1.3000 1.5500 0.8500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.1141]
_cell_length_b [9.7782]
_cell_length_c [6.7838]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SrHfS3]
_chemical_formula_sum '[Sr4 Hf4 S12]'
_cell_volume [471.8995]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0736 0.7500 0.5226 1
Hf Hf1 4 0.0000 0.0000 0.0000 1
S S2 8 0.2013 0.0480 0.3022 1
S S3 4 0.0201 0.2500 0.9066 1
] | 1.496 | 0.0 | 0.3931 | 0.0 |
MP | Al(C2N3)3 | data_[Al4C24N36]
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 [Cmcm]
_cell_length_a [6.9349]
_cell_length_b [13.4879]
_cell_length_c [11.6230]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Al(C2N3)3]
_chemical_formula_sum '[Al4 C24 N36]'
_cell_volume [1087.1791]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.0000 0.2775 0.2500 1
C C1 16 0.1619 0.1460 0.5947 1
C C2 8 0.1619 0.3767 0.7500 1
N N3 16 0.1874 0.6658 0.6352 1
N N4 8 0.0000 0.1228 0.5469 1
N N5 8 0.1875 0.1634 0.2500 1
N N6 4 0.0000 0.4242 0.7500 1
] | 3.983 | 0.202 | 0.6167 | 0.1572 |
MP | Na3MnS2(O4F)2 | data_[Na12Mn4S8O32F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [9.1934]
_cell_length_b [13.9179]
_cell_length_c [6.7882]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Na3MnS2(O4F)2]
_chemical_formula_sum '[Na12 Mn4 S8 O32 F8]'
_cell_volume [868.5757]
_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 0.1637 0.4060 0.9688 1
Na Na1 4 0.0000 0.0611 0.7500 1
Mn Mn2 4 0.0000 0.1931 0.2500 1
S S3 8 0.1910 0.3543 0.4813 1
O O4 8 0.0543 0.2950 0.4371 1
O O5 8 0.1381 0.4306 0.6152 1
O O6 8 0.2038 0.2104 0.0808 1
O O7 8 0.2469 0.1056 0.7998 1
F F8 8 0.0755 0.0936 0.4163 1
] | 1.418 | 0.0 | 0.3821 | 0.0 |
MP | Al2OsPd | data_[Al4Os2Pd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Os 2.2000 1.3000 0.6730
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.5131]
_cell_length_b [10.4040]
_cell_length_c [14.8036]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Al2OsPd]
_chemical_formula_sum '[Al4 Os2 Pd2]'
_cell_volume [1465.1718]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.2495 0.5000 0.5000 1
Pd Pd1 2 0.0000 0.0000 0.0000 1
Os Os2 2 0.0000 0.5000 0.5000 1
] | 0.573 | 2.953 | 0.224 | 0.7854 |
MP | Ag3PS4 | data_[Ag6P2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [7.7580]
_cell_length_b [6.9192]
_cell_length_c [6.6161]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Ag3PS4]
_chemical_formula_sum '[Ag6 P2 S8]'
_cell_volume [355.1525]
_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
[
Ag Ag0 4 0.2348 0.1901 0.4245 1
Ag Ag1 2 0.0000 0.3594 0.8925 1
P P2 2 0.0000 0.6877 0.4042 1
S S3 4 0.2199 0.8329 0.3038 1
S S4 2 0.0000 0.4107 0.2836 1
S S5 2 0.0000 0.6907 0.7161 1
] | 0.991 | 0.0 | 0.3132 | 0.0 |
MP | Li3CoNi3O8 | data_[Li9Co3Ni9O24]
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
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.6444]
_cell_length_b [5.7746]
_cell_length_c [14.3258]
_cell_angle_alpha [89.0680]
_cell_angle_beta [89.9360]
_cell_angle_gamma [60.9513]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3CoNi3O8]
_chemical_formula_sum '[Li9 Co3 Ni9 O24]'
_cell_volume [408.1382]
_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 2 0.1660 0.6671 0.6669 1
Li Li1 2 0.3308 0.8369 0.3340 1
Li Li2 2 0.3337 0.3331 0.3318 1
Li Li3 1 0.0000 0.0000 0.0000 1
Li Li4 1 0.5000 0.0000 0.0000 1
Li Li5 1 0.5000 0.5000 0.0000 1
Co Co6 2 0.1670 0.1682 0.1633 1
Co Co7 1 0.5000 0.5000 0.5000 1
Ni Ni8 2 0.1650 0.6675 0.1666 1
Ni Ni9 2 0.3313 0.3329 0.8335 1
Ni Ni10 2 0.3317 0.8339 0.8306 1
Ni Ni11 1 0.0000 0.0000 0.5000 1
Ni Ni12 1 0.0000 0.5000 0.5000 1
Ni Ni13 1 0.5000 0.0000 0.5000 1
O O14 2 0.0074 0.9732 0.7590 1
O O15 2 0.0283 0.4717 0.2343 1
O O16 2 0.1634 0.6879 0.9051 1
O O17 2 0.1670 0.1417 0.9011 1
O O18 2 0.1718 0.1484 0.4279 1
O O19 2 0.1830 0.6576 0.4281 1
O O20 2 0.3101 0.8540 0.0940 1
O O21 2 0.3225 0.3596 0.5735 1
O O22 2 0.3567 0.8126 0.5703 1
O O23 2 0.3602 0.3082 0.0917 1
O O24 2 0.4801 0.0218 0.2374 1
O O25 2 0.4943 0.4863 0.2387 1
] | 0.095 | 0.015 | 0.0619 | 0.021 |
MP | RbBrF4 | data_[Rb4Br4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Br 2.9600 1.1500 0.8825
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [7.1513]
_cell_length_b [7.1513]
_cell_length_c [11.1273]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [RbBrF4]
_chemical_formula_sum '[Rb4 Br4 F16]'
_cell_volume [569.0708]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.0000 0.0000 1
Br Br1 4 0.0000 0.5000 0.0000 1
F F2 16 0.1402 0.3598 0.3819 1
] | 3.097 | 0.0 | 0.5558 | 0.0 |
MP | RbZn2P2HO8 | data_[Rb2Zn4P4H2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3287]
_cell_length_b [8.9817]
_cell_length_c [9.8879]
_cell_angle_alpha [75.2785]
_cell_angle_beta [77.5748]
_cell_angle_gamma [73.5592]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [RbZn2P2HO8]
_chemical_formula_sum '[Rb2 Zn4 P4 H2 O16]'
_cell_volume [433.7224]
_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 0.2915 0.2951 0.1771 1
Zn Zn1 2 0.1909 0.1121 0.6114 1
Zn Zn2 2 0.3893 0.3831 0.7271 1
P P3 2 0.1053 0.7538 0.1125 1
P P4 2 0.3307 0.7562 0.5501 1
H H5 2 0.0596 0.9245 0.9024 1
O O6 2 0.0246 0.3860 0.8249 1
O O7 2 0.0323 0.1017 0.8160 1
O O8 2 0.0478 0.7750 0.5239 1
O O9 2 0.0668 0.8088 0.9498 1
O O10 2 0.3561 0.8888 0.6164 1
O O11 2 0.4051 0.7015 0.1146 1
O O12 2 0.4260 0.5975 0.6501 1
O O13 2 0.4699 0.2342 0.5956 1
] | 3.929 | 0.0 | 0.6134 | 0.0 |
MP | K4MoC5N6O | data_[K32Mo8C40N48O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mo 2.1600 1.4500 0.7750
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.6012]
_cell_length_b [14.4079]
_cell_length_c [21.4294]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [K4MoC5N6O]
_chemical_formula_sum '[K32 Mo8 C40 N48 O8]'
_cell_volume [2655.6383]
_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 0.1250 0.1131 0.9518 1
K K1 8 0.1251 0.5976 0.7497 1
K K2 8 0.1254 0.1160 0.5458 1
K K3 8 0.1255 0.6509 0.1400 1
Mo Mo4 8 0.1254 0.6653 0.3811 1
C C5 8 0.0504 0.0654 0.0936 1
C C6 8 0.0523 0.2443 0.6577 1
C C7 8 0.1251 0.5855 0.2897 1
C C8 8 0.1972 0.2442 0.8425 1
C C9 8 0.1975 0.0663 0.4062 1
N N10 8 0.0988 0.1912 0.8280 1
N N11 8 0.1014 0.0132 0.4233 1
N N12 8 0.1249 0.5396 0.2441 1
N N13 8 0.1251 0.7213 0.4578 1
N N14 8 0.1443 0.0113 0.0760 1
N N15 8 0.1511 0.1915 0.6722 1
O O16 8 0.1248 0.7426 0.0115 1
] | 2.46 | 0.229 | 0.5018 | 0.1722 |
MP | LiTiCoO4 | data_[Li4Ti4Co4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
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 [8.2491]
_cell_length_b [8.5260]
_cell_length_c [5.9295]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.0258]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiTiCoO4]
_chemical_formula_sum '[Li4 Ti4 Co4 O16]'
_cell_volume [299.8561]
_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 0.1219 0.7500 1
Ti Ti1 4 0.2500 0.2500 0.5000 1
Co Co2 4 0.0000 0.5000 0.0000 1
O O3 8 0.0066 0.2546 0.0348 1
O O4 8 0.2266 0.4824 0.4865 1
] | 1.824 | 0.07 | 0.435 | 0.0706 |
MP | Y2SeO2 | data_[Y2Se1O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.8579]
_cell_length_b [3.8579]
_cell_length_c [6.8556]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Y2SeO2]
_chemical_formula_sum '[Y2 Se1 O2]'
_cell_volume [88.3643]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 2 0.3333 0.6667 0.2907 1
Se Se1 1 0.0000 0.0000 0.0000 1
O O2 2 0.3333 0.6667 0.6260 1
] | 2.161 | 0.0 | 0.4724 | 0.0 |
MP | Y3CuGeS7 | data_[Y6Cu2Ge2S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Cu 1.9000 1.3500 0.8200
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [9.8924]
_cell_length_b [9.8924]
_cell_length_c [5.8253]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Y3CuGeS7]
_chemical_formula_sum '[Y6 Cu2 Ge2 S14]'
_cell_volume [493.6862]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 6 0.1338 0.7763 0.7514 1
Cu Cu1 2 0.0000 0.0000 0.1931 1
Ge Ge2 2 0.3333 0.6667 0.3326 1
S S3 6 0.0979 0.5201 0.4940 1
S S4 6 0.0996 0.8405 0.2153 1
S S5 2 0.3333 0.6667 0.9537 1
] | 1.788 | 0.0 | 0.4307 | 0.0 |
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