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 | Li2MnO2 | data_[Li2Mn1O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.2260]
_cell_length_b [3.2260]
_cell_length_c [5.3340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Li2MnO2]
_chemical_formula_sum '[Li2 Mn1 O2]'
_cell_volume [48.0753]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.3333 0.6667 0.6317 1
Mn Mn1 1 0.0000 0.0000 0.0000 1
O O2 2 0.3333 0.6667 0.2462 1
] | 2.426 | 0.028 | 0.4986 | 0.0345 |
MP | Na4SiSe4 | data_[Na16Si4Se16]
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
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.4459]
_cell_length_b [9.3134]
_cell_length_c [7.2157]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Na4SiSe4]
_chemical_formula_sum '[Na16 Si4 Se16]'
_cell_volume [970.7986]
_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 0.2327 0.0517 0.6403 1
Na Na1 4 0.0000 0.0000 0.0000 1
Na Na2 4 0.0455 0.7500 0.5034 1
Si Si3 4 0.1649 0.2500 0.2201 1
Se Se4 8 0.0955 0.0489 0.3426 1
Se Se5 4 0.1392 0.2500 0.9056 1
Se Se6 4 0.1826 0.7500 0.8153 1
] | 2.592 | 0.0 | 0.5139 | 0.0 |
MP | CsPSO2 | data_[Cs12P12S12O24]
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
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 [13.6610]
_cell_length_b [8.5364]
_cell_length_c [13.2168]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4556]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsPSO2]
_chemical_formula_sum '[Cs12 P12 S12 O24]'
_cell_volume [1540.7881]
_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
[
Cs Cs0 4 0.0337 0.2220 0.6630 1
Cs Cs1 4 0.2553 0.5011 0.4018 1
Cs Cs2 4 0.4239 0.2113 0.1816 1
P P3 4 0.1494 0.6910 0.1204 1
P P4 4 0.2395 0.0476 0.4824 1
P P5 4 0.3646 0.6664 0.1098 1
S S6 4 0.0594 0.6390 0.5802 1
S S7 4 0.2241 0.0501 0.3344 1
S S8 4 0.4624 0.6785 0.5677 1
O O9 4 0.1319 0.6018 0.2164 1
O O10 4 0.1526 0.5682 0.0248 1
O O11 4 0.2404 0.1976 0.5417 1
O O12 4 0.2608 0.7375 0.6192 1
O O13 4 0.3382 0.5553 0.0118 1
O O14 4 0.3851 0.5692 0.2028 1
] | 4.076 | 0.006 | 0.6224 | 0.0101 |
MP | K2ZnS2 | data_[K8Zn4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zn 1.6500 1.3500 0.8800
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [6.7953]
_cell_length_b [12.6693]
_cell_length_c [6.2489]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [K2ZnS2]
_chemical_formula_sum '[K8 Zn4 S8]'
_cell_volume [537.9747]
_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 0.1633 0.3541 0.0000 1
Zn Zn1 4 0.0000 0.0000 0.2500 1
S S2 8 0.1881 0.1019 0.0000 1
] | 2.804 | 0.0 | 0.5323 | 0.0 |
MP | Ba2SmGaSe5 | data_[Ba4Sm2Ga2Se10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sm 1.1700 1.8500 1.2290
Ga 1.8100 1.3000 0.7600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.4332]
_cell_length_b [8.8767]
_cell_length_c [9.6179]
_cell_angle_alpha [103.7125]
_cell_angle_beta [103.0036]
_cell_angle_gamma [107.5234]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ba2SmGaSe5]
_chemical_formula_sum '[Ba4 Sm2 Ga2 Se10]'
_cell_volume [557.0062]
_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 0.3401 0.5096 0.7051 1
Ba Ba1 2 0.3657 0.0216 0.7073 1
Sm Sm2 2 0.0028 0.2693 0.0024 1
Ga Ga3 2 0.1956 0.1289 0.3130 1
Se Se4 2 0.0116 0.3143 0.3187 1
Se Se5 2 0.0171 0.8505 0.3147 1
Se Se6 2 0.2928 0.0939 0.0774 1
Se Se7 2 0.2980 0.5903 0.0549 1
Se Se8 2 0.4888 0.7404 0.4922 1
] | 1.708 | 0.0 | 0.4209 | 0.0 |
MP | Li3Fe5(PO4)6 | data_[Li12Fe20P24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.3727]
_cell_length_b [31.0762]
_cell_length_c [10.9236]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1899]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li3Fe5(PO4)6]
_chemical_formula_sum '[Li12 Fe20 P24 O96]'
_cell_volume [2162.8166]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1559 0.6362 0.5657 1
Li Li1 4 0.0000 0.0300 0.2500 1
Fe Fe2 8 0.2469 0.0505 0.5769 1
Fe Fe3 4 0.0000 0.1863 0.2500 1
Fe Fe4 4 0.0000 0.1917 0.7500 1
Fe Fe5 4 0.2500 0.2500 0.5000 1
P P6 8 0.1434 0.1483 0.5039 1
P P7 8 0.2416 0.0280 0.8706 1
P P8 4 0.0000 0.2794 0.2500 1
P P9 4 0.0000 0.2815 0.7500 1
O O10 8 0.0233 0.1520 0.8941 1
O O11 8 0.0241 0.1426 0.3806 1
O O12 8 0.0339 0.7523 0.1421 1
O O13 8 0.0357 0.2463 0.3582 1
O O14 8 0.0557 0.4474 0.0987 1
O O15 8 0.0620 0.9434 0.4168 1
O O16 8 0.1863 0.3095 0.2242 1
O O17 8 0.1926 0.3094 0.7766 1
O O18 8 0.2047 0.6101 0.9686 1
O O19 8 0.2112 0.3120 0.4968 1
O O20 8 0.2215 0.9827 0.2305 1
O O21 8 0.2291 0.0180 0.4266 1
] | 2.355 | 0.056 | 0.4919 | 0.0594 |
MP | Zn3P2(H2O3)4 | data_[Zn12P8H32O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [Pnma]
_cell_length_a [10.8257]
_cell_length_b [18.6931]
_cell_length_c [5.0806]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Zn3P2(H2O3)4]
_chemical_formula_sum '[Zn12 P8 H32 O48]'
_cell_volume [1028.1501]
_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 0.1444 0.5021 0.2162 1
Zn Zn1 4 0.2338 0.2500 0.5807 1
P P2 8 0.1030 0.0949 0.7300 1
H H3 8 0.1104 0.6418 0.9548 1
H H4 8 0.1105 0.2094 0.1267 1
H H5 8 0.2418 0.6344 0.8269 1
H H6 4 0.0295 0.7500 0.3157 1
H H7 4 0.1302 0.7500 0.5372 1
O O8 8 0.0269 0.5779 0.1558 1
O O9 8 0.1125 0.0821 0.4293 1
O O10 8 0.1354 0.1725 0.7963 1
O O11 8 0.1733 0.6686 0.8520 1
O O12 8 0.1963 0.0404 0.8682 1
O O13 4 0.1031 0.2500 0.2516 1
O O14 4 0.1185 0.7500 0.3468 1
] | 3.754 | 0.024 | 0.6022 | 0.0305 |
MP | MnBr2 | data_[Mn1Br2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.8980]
_cell_length_b [3.8980]
_cell_length_c [7.0835]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [MnBr2]
_chemical_formula_sum '[Mn1 Br2]'
_cell_volume [93.2084]
_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
[
Mn Mn0 1 0.0000 0.0000 0.0000 1
Br Br1 2 0.3333 0.6667 0.2120 1
] | 1.596 | 0.0 | 0.4065 | 0.0 |
MP | LiMnF4 | data_[Li4Mn4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [4.6270]
_cell_length_b [11.3593]
_cell_length_c [5.1108]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [LiMnF4]
_chemical_formula_sum '[Li4 Mn4 F16]'
_cell_volume [268.6229]
_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 0.0582 0.7500 1
Mn Mn1 4 0.0000 0.3222 0.7500 1
F F2 8 0.2193 0.1973 0.9060 1
F F3 8 0.2432 0.4353 0.9015 1
] | 1.969 | 0.003 | 0.4517 | 0.0058 |
MP | YCuSe2 | data_[Y1Cu1Se2]
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
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.0971]
_cell_length_b [4.0971]
_cell_length_c [6.4509]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [YCuSe2]
_chemical_formula_sum '[Y1 Cu1 Se2]'
_cell_volume [93.7775]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 1 0.0000 0.0000 0.4875 1
Cu Cu1 1 0.6667 0.3333 0.8742 1
Se Se2 1 0.3333 0.6667 0.7614 1
Se Se3 1 0.6667 0.3333 0.2509 1
] | 1.07 | 0.013 | 0.3273 | 0.0188 |
MP | KHS | data_[K2H2S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.3949]
_cell_length_b [5.0096]
_cell_length_c [6.6765]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.3477]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KHS]
_chemical_formula_sum '[K2 H2 S2]'
_cell_volume [144.1203]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.2308 0.7500 0.7619 1
H H1 2 0.4704 0.2500 0.6051 1
S S2 2 0.2594 0.7500 0.2561 1
] | 3.236 | 0.0 | 0.5663 | 0.0 |
MP | Bi4(SeS)3 | data_[Bi8Se6S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [4.1093]
_cell_length_b [11.4238]
_cell_length_c [11.8573]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Bi4(SeS)3]
_chemical_formula_sum '[Bi8 Se6 S6]'
_cell_volume [556.6281]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 2 0.0000 0.0797 0.0206 1
Bi Bi1 2 0.0000 0.2850 0.3413 1
Bi Bi2 2 0.5000 0.2093 0.6590 1
Bi Bi3 2 0.5000 0.4146 0.9838 1
Se Se4 2 0.0000 0.3819 0.5540 1
Se Se5 2 0.5000 0.1135 0.4466 1
Se Se6 2 0.5000 0.4481 0.2797 1
S S7 2 0.0000 0.0566 0.7113 1
S S8 2 0.0000 0.3015 0.8826 1
S S9 2 0.5000 0.1946 0.1211 1
] | 1.261 | 0.021 | 0.3587 | 0.0275 |
MP | Gd2P4O13 | data_[Gd8P16O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.0599]
_cell_length_b [6.8551]
_cell_length_c [13.1324]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8736]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Gd2P4O13]
_chemical_formula_sum '[Gd8 P16 O52]'
_cell_volume [1044.2782]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 8 0.1905 0.4977 0.0507 1
P P1 8 0.0108 0.1457 0.8650 1
P P2 8 0.2327 0.0064 0.6590 1
O O3 8 0.0034 0.3175 0.9373 1
O O4 8 0.0974 0.0040 0.6538 1
O O5 8 0.1115 0.0105 0.8959 1
O O6 8 0.1998 0.4938 0.2260 1
O O7 8 0.2451 0.3200 0.4064 1
O O8 8 0.2497 0.1738 0.0955 1
O O9 4 0.0000 0.2395 0.7500 1
] | 3.299 | 0.024 | 0.5709 | 0.0305 |
MP | Li3Gd(NO3)6 | data_[Li12Gd4N24O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Gd 1.2000 1.8000 1.0750
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 [7.9072]
_cell_length_b [7.6679]
_cell_length_c [25.3546]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8247]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li3Gd(NO3)6]
_chemical_formula_sum '[Li12 Gd4 N24 O72]'
_cell_volume [1471.4787]
_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 0.0724 0.1846 0.3659 1
Li Li1 4 0.2161 0.7105 0.4740 1
Li Li2 4 0.2532 0.0569 0.7544 1
Gd Gd3 4 0.3662 0.1945 0.1094 1
N N4 4 0.0005 0.2018 0.2648 1
N N5 4 0.0402 0.5096 0.5973 1
N N6 4 0.1978 0.5103 0.0533 1
N N7 4 0.3156 0.6124 0.8935 1
N N8 4 0.4656 0.6312 0.5635 1
N N9 4 0.4701 0.1979 0.2311 1
O O10 4 0.0387 0.1343 0.0707 1
O O11 4 0.0410 0.7033 0.2861 1
O O12 4 0.0838 0.6091 0.2087 1
O O13 4 0.0950 0.1006 0.9121 1
O O14 4 0.1295 0.6448 0.0285 1
O O15 4 0.1296 0.2086 0.7949 1
O O16 4 0.1849 0.5517 0.6325 1
O O17 4 0.1887 0.5308 0.9009 1
O O18 4 0.1935 0.0210 0.6023 1
O O19 4 0.2752 0.1021 0.5309 1
O O20 4 0.3410 0.5264 0.5347 1
O O21 4 0.3418 0.2078 0.7012 1
O O22 4 0.3617 0.7415 0.4192 1
O O23 4 0.4054 0.5615 0.8625 1
O O24 4 0.4520 0.6026 0.2969 1
O O25 4 0.4589 0.0853 0.8875 1
O O26 4 0.4876 0.6997 0.2187 1
O O27 4 0.4994 0.2344 0.4577 1
] | 2.623 | 0.0 | 0.5167 | 0.0 |
MP | Ba2SnS4 | data_[Ba16Sn8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [18.0747]
_cell_length_b [7.5182]
_cell_length_c [12.8213]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Ba2SnS4]
_chemical_formula_sum '[Ba16 Sn8 S32]'
_cell_volume [1742.2751]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0554 0.2746 0.7613 1
Ba Ba1 4 0.1251 0.3018 0.3784 1
Ba Ba2 4 0.1262 0.7825 0.0015 1
Ba Ba3 4 0.1883 0.8011 0.6148 1
Sn Sn4 4 0.0241 0.2289 0.1081 1
Sn Sn5 4 0.2335 0.7848 0.2727 1
S S6 4 0.0075 0.4602 0.9832 1
S S7 4 0.0368 0.0393 0.5449 1
S S8 4 0.0425 0.7028 0.7673 1
S S9 4 0.1148 0.6593 0.2364 1
S S10 4 0.1485 0.1456 0.1477 1
S S11 4 0.1987 0.3664 0.6151 1
S S12 4 0.1992 0.0180 0.8251 1
S S13 4 0.2486 0.0000 0.4094 1
] | 2.503 | 0.005 | 0.5058 | 0.0088 |
MP | Li2MnF4 | data_[Li16Mn8F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [8.6142]
_cell_length_b [8.6142]
_cell_length_c [8.6142]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Li2MnF4]
_chemical_formula_sum '[Li16 Mn8 F32]'
_cell_volume [639.2123]
_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 16 0.1250 0.1250 0.1250 1
Mn Mn1 8 0.0000 0.0000 0.5000 1
F F2 32 0.1146 0.1146 0.8854 1
] | 3.904 | 0.054 | 0.6118 | 0.0577 |
MP | K6Mo10O33 | data_[K12Mo20O66]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.8567]
_cell_length_b [12.4042]
_cell_length_c [17.5481]
_cell_angle_alpha [86.5205]
_cell_angle_beta [77.3967]
_cell_angle_gamma [74.3723]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K6Mo10O33]
_chemical_formula_sum '[K12 Mo20 O66]'
_cell_volume [1607.2630]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.0212 0.7325 0.2464 1
K K1 1 0.1279 0.2549 0.5200 1
K K2 1 0.2272 0.7723 0.7617 1
K K3 1 0.2607 0.2373 0.2479 1
K K4 1 0.3523 0.2435 0.0169 1
K K5 1 0.4930 0.7376 0.2679 1
K K6 1 0.4979 0.2714 0.7291 1
K K7 1 0.6559 0.7600 0.9888 1
K K8 1 0.7287 0.7717 0.7551 1
K K9 1 0.7729 0.2362 0.2403 1
K K10 1 0.8851 0.7392 0.4754 1
K K11 1 0.9742 0.2734 0.7521 1
Mo Mo12 1 0.0568 0.5058 0.8927 1
Mo Mo13 1 0.0596 0.9941 0.3940 1
Mo Mo14 1 0.1754 0.9758 0.1090 1
Mo Mo15 1 0.1779 0.6730 0.0054 1
Mo Mo16 1 0.1950 0.5263 0.6173 1
Mo Mo17 1 0.2476 0.9831 0.9209 1
Mo Mo18 1 0.3203 0.8302 0.5090 1
Mo Mo19 1 0.3463 0.5157 0.4124 1
Mo Mo20 1 0.4388 0.0100 0.6074 1
Mo Mo21 1 0.4485 0.4958 0.1071 1
Mo Mo22 1 0.5522 0.5092 0.8921 1
Mo Mo23 1 0.5617 0.9895 0.3926 1
Mo Mo24 1 0.6721 0.4812 0.5778 1
Mo Mo25 1 0.6796 0.1699 0.4909 1
Mo Mo26 1 0.7648 0.0242 0.0878 1
Mo Mo27 1 0.7754 0.4733 0.3902 1
Mo Mo28 1 0.8072 0.0325 0.8831 1
Mo Mo29 1 0.8238 0.3329 0.9936 1
Mo Mo30 1 0.9408 0.0065 0.6060 1
Mo Mo31 1 0.9439 0.5002 0.1066 1
O O32 1 0.0205 0.3733 0.1534 1
O O33 1 0.0261 0.9986 0.0170 1
O O34 1 0.0309 0.6205 0.6816 1
O O35 1 0.0347 0.3911 0.9882 1
O O36 1 0.0568 0.0124 0.8575 1
O O37 1 0.0589 0.8909 0.5114 1
O O38 1 0.0649 0.0925 0.3192 1
O O39 1 0.0873 0.8672 0.3483 1
O O40 1 0.1146 0.7597 0.0871 1
O O41 1 0.1526 0.3943 0.6313 1
O O42 1 0.1537 0.4090 0.8169 1
O O43 1 0.1613 0.7690 0.9282 1
O O44 1 0.1778 0.5718 0.5155 1
O O45 1 0.2087 0.5177 0.0863 1
O O46 1 0.2133 0.1043 0.1239 1
O O47 1 0.2141 0.6080 0.3556 1
O O48 1 0.2209 0.9891 0.5827 1
O O49 1 0.2763 0.8808 0.1740 1
O O50 1 0.2765 0.5248 0.9164 1
O O51 1 0.2958 0.3886 0.4091 1
O O52 1 0.2999 0.9744 0.4144 1
O O53 1 0.3026 0.1105 0.9083 1
O O54 1 0.3126 0.7488 0.5936 1
O O55 1 0.3356 0.1254 0.6690 1
O O56 1 0.3517 0.9257 0.0115 1
O O57 1 0.3860 0.7322 0.4329 1
O O58 1 0.4088 0.8917 0.8529 1
O O59 1 0.4118 0.6118 0.1658 1
O O60 1 0.4202 0.5081 0.6415 1
O O61 1 0.4384 0.6147 0.9969 1
O O62 1 0.4497 0.3836 0.1720 1
O O63 1 0.4691 0.1114 0.4996 1
O O64 1 0.4886 0.8962 0.6697 1
O O65 1 0.5089 0.1031 0.3305 1
O O66 1 0.5326 0.8868 0.5005 1
O O67 1 0.5411 0.4942 0.4818 1
O O68 1 0.5483 0.6212 0.8268 1
O O69 1 0.5627 0.3920 0.0020 1
O O70 1 0.5736 0.4957 0.3371 1
O O71 1 0.5800 0.1192 0.1436 1
O O72 1 0.5891 0.3929 0.8337 1
O O73 1 0.6108 0.2693 0.5662 1
O O74 1 0.6640 0.8740 0.3310 1
O O75 1 0.6812 0.2523 0.4069 1
O O76 1 0.6926 0.0791 0.9850 1
O O77 1 0.7002 0.0256 0.5868 1
O O78 1 0.7070 0.1224 0.8159 1
O O79 1 0.7084 0.8976 0.0939 1
O O80 1 0.7126 0.6102 0.5870 1
O O81 1 0.7252 0.4800 0.0828 1
O O82 1 0.7688 0.3950 0.6479 1
O O83 1 0.7760 0.9004 0.8728 1
O O84 1 0.7801 0.0111 0.4167 1
O O85 1 0.7926 0.4885 0.9125 1
O O86 1 0.8276 0.6018 0.3722 1
O O87 1 0.8371 0.2365 0.0708 1
O O88 1 0.8469 0.5996 0.1805 1
O O89 1 0.8619 0.4240 0.4870 1
O O90 1 0.8830 0.2483 0.9109 1
O O91 1 0.9160 0.1341 0.6500 1
O O92 1 0.9213 0.0024 0.1624 1
O O93 1 0.9381 0.3744 0.3276 1
O O94 1 0.9383 0.9096 0.6822 1
O O95 1 0.9395 0.1104 0.4886 1
O O96 1 0.9679 0.6132 0.0107 1
O O97 1 0.9811 0.6342 0.8477 1
] | 3.051 | 0.013 | 0.5522 | 0.0188 |
MP | LiSn(PO3)4 | data_[Li4Sn4P16O48]
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 [P2_1/c]
_cell_length_a [7.4382]
_cell_length_b [13.3148]
_cell_length_c [11.9357]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.4410]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiSn(PO3)4]
_chemical_formula_sum '[Li4 Sn4 P16 O48]'
_cell_volume [974.8848]
_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 0.1247 0.2051 0.0350 1
Sn Sn1 4 0.4742 0.2076 0.9334 1
P P2 4 0.0491 0.0929 0.7716 1
P P3 4 0.1567 0.6217 0.2521 1
P P4 4 0.4173 0.6280 0.8006 1
P P5 4 0.4902 0.0881 0.2961 1
O O6 4 0.0156 0.5210 0.2181 1
O O7 4 0.0357 0.6936 0.1387 1
O O8 4 0.1404 0.1562 0.7093 1
O O9 4 0.1814 0.1014 0.9254 1
O O10 4 0.2004 0.6203 0.7959 1
O O11 4 0.2295 0.6530 0.3956 1
O O12 4 0.2586 0.1115 0.1921 1
O O13 4 0.3658 0.6384 0.6591 1
O O14 4 0.3778 0.5796 0.2730 1
O O15 4 0.3859 0.6570 0.0797 1
O O16 4 0.4432 0.2088 0.5970 1
O O17 4 0.4686 0.0218 0.6356 1
] | 0.088 | 0.092 | 0.0584 | 0.0871 |
MP | NaSb3O8 | data_[Na4Sb12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [7.1838]
_cell_length_b [10.3961]
_cell_length_c [7.4862]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [NaSb3O8]
_chemical_formula_sum '[Na4 Sb12 O32]'
_cell_volume [559.0951]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.2500 1
Sb Sb1 8 0.2389 0.2529 0.5000 1
Sb Sb2 4 0.0000 0.5000 0.2500 1
O O3 16 0.2022 0.3630 0.2049 1
O O4 8 0.0118 0.8365 0.5000 1
O O5 8 0.1158 0.4234 0.5000 1
] | 0.281 | 0.089 | 0.1382 | 0.0849 |
MP | SiO2 | data_[Si18O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [8.3960]
_cell_length_b [8.3960]
_cell_length_c [10.8248]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si18 O36]'
_cell_volume [660.8428]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 18 0.0074 0.3783 0.8819 1
O O1 18 0.0142 0.5063 0.2337 1
O O2 9 0.0000 0.5000 0.0000 1
O O3 9 0.0000 0.5000 0.5000 1
] | 4.383 | 0.258 | 0.6403 | 0.1876 |
MP | Hg6P4PbCl6 | data_[Hg24P16Pb4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
P 2.1900 1.0000 0.5500
Pb 2.3300 1.8000 1.1225
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [12.1309]
_cell_length_b [12.1309]
_cell_length_c [12.1309]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Hg6P4PbCl6]
_chemical_formula_sum '[Hg24 P16 Pb4 Cl24]'
_cell_volume [1785.1560]
_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
[
Hg Hg0 12 0.0140 0.2298 0.7165 1
Hg Hg1 12 0.0155 0.2764 0.2153 1
P P2 4 0.1833 0.6833 0.8167 1
P P3 4 0.1847 0.8153 0.3153 1
P P4 4 0.2104 0.2896 0.7104 1
P P5 4 0.2115 0.2115 0.2115 1
Pb Pb6 4 0.0221 0.0221 0.0221 1
Cl Cl7 12 0.0143 0.2957 0.4579 1
Cl Cl8 12 0.0200 0.2686 0.9536 1
] | 2.108 | 0.0 | 0.4668 | 0.0 |
MP | TeC2S2(IN2)2 | data_[Te2C4S4I4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.3964]
_cell_length_b [9.4619]
_cell_length_c [10.5901]
_cell_angle_alpha [71.9148]
_cell_angle_beta [68.7428]
_cell_angle_gamma [69.0407]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TeC2S2(IN2)2]
_chemical_formula_sum '[Te2 C4 S4 I4 N8]'
_cell_volume [716.2606]
_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
[
Te Te0 1 0.1231 0.2139 0.7501 1
Te Te1 1 0.8910 0.7804 0.2209 1
C C2 1 0.2360 0.2324 0.0356 1
C C3 1 0.4881 0.2988 0.4264 1
C C4 1 0.4971 0.7605 0.5221 1
C C5 1 0.7802 0.8327 0.8385 1
S S6 1 0.2802 0.3410 0.8862 1
S S7 1 0.4514 0.1792 0.6057 1
S S8 1 0.4840 0.8954 0.3880 1
S S9 1 0.8418 0.5529 0.2499 1
I I10 1 0.2608 0.7127 0.0771 1
I I11 1 0.7936 0.3153 0.9573 1
I I12 1 0.9229 0.7794 0.4844 1
I I13 1 0.9894 0.1675 0.5660 1
N N14 1 0.1572 0.1183 0.1292 1
N N15 1 0.2478 0.1734 0.1705 1
N N16 1 0.3690 0.4318 0.4156 1
N N17 1 0.4270 0.6905 0.6578 1
N N18 1 0.5919 0.6257 0.5942 1
N N19 1 0.6346 0.2329 0.3423 1
N N20 1 0.7466 0.9215 0.9136 1
N N21 1 0.8132 0.7344 0.7700 1
] | 0.228 | 0.813 | 0.119 | 0.4019 |
MP | LiPO3 | data_[Li12P12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4113]
_cell_length_b [17.3041]
_cell_length_c [9.0039]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.9940]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiPO3]
_chemical_formula_sum '[Li12 P12 O36]'
_cell_volume [751.2537]
_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 0.0751 0.5210 0.3710 1
Li Li1 4 0.0824 0.1897 0.2745 1
Li Li2 4 0.1758 0.1566 0.9375 1
P P3 4 0.3924 0.6893 0.9105 1
P P4 4 0.3958 0.5984 0.1938 1
P P5 4 0.4948 0.5632 0.7203 1
O O6 4 0.1406 0.7177 0.7613 1
O O7 4 0.1698 0.6035 0.2466 1
O O8 4 0.1878 0.5597 0.6047 1
O O9 4 0.2767 0.6321 0.0075 1
O O10 4 0.3081 0.0668 0.8546 1
O O11 4 0.3203 0.1304 0.1940 1
O O12 4 0.3980 0.2436 0.4679 1
O O13 4 0.4259 0.5088 0.1513 1
O O14 4 0.4303 0.1325 0.6480 1
] | 5.722 | 0.0 | 0.7071 | 0.0 |
MP | NdRe3(H2O5)3 | data_[Nd4Re12H24O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Re 1.9000 1.3500 0.7125
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7021]
_cell_length_b [13.8907]
_cell_length_c [13.2449]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.6563]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NdRe3(H2O5)3]
_chemical_formula_sum '[Nd4 Re12 H24 O60]'
_cell_volume [1376.9756]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.3181 0.6351 0.6740 1
Re Re1 4 0.2013 0.0127 0.8838 1
Re Re2 4 0.2824 0.0559 0.5595 1
Re Re3 4 0.3163 0.1610 0.1990 1
H H4 4 0.0214 0.2269 0.3981 1
H H5 4 0.0803 0.7075 0.8187 1
H H6 4 0.1497 0.6641 0.1072 1
H H7 4 0.2278 0.6440 0.8923 1
H H8 4 0.4113 0.7037 0.0295 1
H H9 4 0.4360 0.7020 0.4688 1
O O10 4 0.0110 0.0870 0.8630 1
O O11 4 0.0856 0.0629 0.6017 1
O O12 4 0.1074 0.7302 0.1087 1
O O13 4 0.1409 0.2243 0.2301 1
O O14 4 0.1608 0.5804 0.2950 1
O O15 4 0.1999 0.6792 0.8264 1
O O16 4 0.2421 0.5394 0.5086 1
O O17 4 0.2579 0.1259 0.4477 1
O O18 4 0.2995 0.1732 0.0662 1
O O19 4 0.3059 0.0368 0.2255 1
O O20 4 0.3238 0.5654 0.0325 1
O O21 4 0.3909 0.0746 0.8653 1
O O22 4 0.3946 0.7265 0.5278 1
O O23 4 0.4579 0.1038 0.6583 1
O O24 4 0.4771 0.7102 0.2342 1
] | 3.782 | 0.0 | 0.604 | 0.0 |
MP | LiCoBP2H2O11 | data_[Li6Co6B6P12H12O66]
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
B 2.0400 0.8500 0.4100
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 [P6_122]
_cell_length_a [9.9060]
_cell_length_b [9.9060]
_cell_length_c [16.3928]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [178]
_chemical_formula_structural [LiCoBP2H2O11]
_chemical_formula_sum '[Li6 Co6 B6 P12 H12 O66]'
_cell_volume [1393.0989]
_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
[
Li Li0 6 0.2259 0.4519 0.2500 1
Co Co1 6 0.0362 0.5181 0.0833 1
B B2 6 0.1504 0.8496 0.4167 1
P P3 12 0.1778 0.3558 0.9116 1
H H4 12 0.0399 0.5164 0.7371 1
O O5 12 0.0054 0.3096 0.5796 1
O O6 12 0.0171 0.2147 0.9320 1
O O7 12 0.0477 0.4870 0.2071 1
O O8 12 0.1762 0.4063 0.8200 1
O O9 12 0.2293 0.4991 0.9673 1
O O10 6 0.1109 0.2218 0.2500 1
] | 0.001 | 0.408 | 0.0017 | 0.2582 |
MP | NaSbS2 | data_[Na4Sb4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [5.5815]
_cell_length_b [5.5815]
_cell_length_c [11.5387]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [NaSbS2]
_chemical_formula_sum '[Na4 Sb4 S8]'
_cell_volume [359.4714]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.5000 1
Sb Sb1 4 0.0000 0.0000 0.0000 1
S S2 8 0.0000 0.0000 0.2390 1
] | 0.116 | 0.047 | 0.0721 | 0.0518 |
MP | LiY(PO3)4 | data_[Li4Y4P16O48]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.4483]
_cell_length_b [7.1321]
_cell_length_c [9.6906]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.0597]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiY(PO3)4]
_chemical_formula_sum '[Li4 Y4 P16 O48]'
_cell_volume [918.9996]
_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 0.2058 0.7500 1
Y Y1 4 0.0000 0.2969 0.2500 1
P P2 8 0.1373 0.0513 0.1159 1
P P3 8 0.1460 0.3493 0.6945 1
O O4 8 0.0661 0.0033 0.9285 1
O O5 8 0.0716 0.4158 0.7260 1
O O6 8 0.1122 0.7871 0.6838 1
O O7 8 0.1265 0.3831 0.5247 1
O O8 8 0.1566 0.1263 0.7336 1
O O9 8 0.2451 0.0792 0.1504 1
] | 6.027 | 0.005 | 0.7202 | 0.0088 |
MP | Ba2SrI6 | data_[Ba8Sr4I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.8763]
_cell_length_b [9.7750]
_cell_length_c [18.5545]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.7548]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba2SrI6]
_chemical_formula_sum '[Ba8 Sr4 I24]'
_cell_volume [1640.0934]
_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 0.2965 0.2112 0.4088 1
Ba Ba1 4 0.3577 0.6015 0.2134 1
Sr Sr2 4 0.0709 0.6503 0.4267 1
I I3 4 0.0276 0.6712 0.5891 1
I I4 4 0.1012 0.5403 0.2733 1
I I5 4 0.1757 0.5437 0.9888 1
I I6 4 0.2813 0.2373 0.2073 1
I I7 4 0.4159 0.5561 0.5742 1
I I8 4 0.4236 0.6116 0.8643 1
] | 3.523 | 0.039 | 0.5868 | 0.0447 |
MP | BaCu2(HgO2)2 | data_[Ba2Cu4Hg4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cu 1.9000 1.3500 0.8200
Hg 2.0000 1.5000 1.2450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nbm]
_cell_length_a [6.9623]
_cell_length_b [6.9623]
_cell_length_c [6.6372]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [125]
_chemical_formula_structural [BaCu2(HgO2)2]
_chemical_formula_sum '[Ba2 Cu4 Hg4 O8]'
_cell_volume [321.7254]
_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 0.0000 0.0000 0.0000 1
Cu Cu1 4 0.2500 0.2500 0.5000 1
Hg Hg2 4 0.0000 0.5000 0.2406 1
O O3 8 0.2109 0.2891 0.2284 1
] | 1.195 | 0.055 | 0.3483 | 0.0585 |
MP | NiP2O7 | data_[Ni2P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [6.7286]
_cell_length_b [8.1766]
_cell_length_c [4.6195]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.6106]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [NiP2O7]
_chemical_formula_sum '[Ni2 P4 O14]'
_cell_volume [248.0190]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 2 0.0000 0.1160 0.0000 1
P P1 4 0.2020 0.4626 0.4125 1
O O2 4 0.1355 0.9458 0.3007 1
O O3 4 0.1591 0.2970 0.2609 1
O O4 4 0.2443 0.0928 0.7972 1
O O5 2 0.0000 0.5322 0.5000 1
] | 0.161 | 0.18 | 0.0922 | 0.1444 |
MP | Ho2Sn2O7 | data_[Ho16Sn16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.4721]
_cell_length_b [10.4721]
_cell_length_c [10.4721]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Ho2Sn2O7]
_chemical_formula_sum '[Ho16 Sn16 O56]'
_cell_volume [1148.4189]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 16 0.1250 0.1250 0.6250 1
Sn Sn1 16 0.1250 0.1250 0.1250 1
O O2 48 0.0000 0.0000 0.2149 1
O O3 8 0.0000 0.0000 0.5000 1
] | 2.701 | 0.0 | 0.5235 | 0.0 |
MP | BaTbAgS3 | data_[Ba4Tb4Ag4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Tb 1.1000 1.7500 0.9815
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.7019]
_cell_length_b [4.0943]
_cell_length_c [8.6337]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.0524]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaTbAgS3]
_chemical_formula_sum '[Ba4 Tb4 Ag4 S12]'
_cell_volume [609.5831]
_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 0.1351 0.0000 0.5693 1
Tb Tb1 4 0.1639 0.0000 0.0817 1
Ag Ag2 4 0.0163 0.5000 0.2086 1
S S3 4 0.1746 0.5000 0.8697 1
S S4 4 0.1759 0.5000 0.3020 1
S S5 2 0.0000 0.0000 0.0000 1
S S6 2 0.0000 0.5000 0.5000 1
] | 1.002 | 0.001 | 0.3152 | 0.0024 |
MP | Zn3Si4(SnO7)2 | data_[Zn12Si16Sn8O56]
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
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.5580]
_cell_length_b [8.6454]
_cell_length_c [10.2461]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.9031]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Zn3Si4(SnO7)2]
_chemical_formula_sum '[Zn12 Si16 Sn8 O56]'
_cell_volume [1217.3747]
_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 0.1717 0.1229 0.4077 1
Zn Zn1 4 0.0000 0.4059 0.2500 1
Si Si2 8 0.1246 0.3633 0.1084 1
Si Si3 8 0.1872 0.3049 0.7043 1
Sn Sn4 4 0.0000 0.0000 0.0000 1
Sn Sn5 4 0.0000 0.2145 0.7500 1
O O6 8 0.0595 0.4052 0.9167 1
O O7 8 0.0677 0.2715 0.1780 1
O O8 8 0.0908 0.0393 0.9000 1
O O9 8 0.0939 0.2062 0.6717 1
O O10 8 0.1723 0.5126 0.2278 1
O O11 8 0.2026 0.2978 0.5593 1
O O12 8 0.2146 0.2585 0.1347 1
] | 1.369 | 0.164 | 0.375 | 0.1348 |
MP | Na3AlH10C6O17 | data_[Na24Al8H80C48O136]
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
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 [C2/c]
_cell_length_a [17.3812]
_cell_length_b [12.5667]
_cell_length_c [15.3658]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.6508]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na3AlH10C6O17]
_chemical_formula_sum '[Na24 Al8 H80 C48 O136]'
_cell_volume [3308.7527]
_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 8 0.0442 0.1161 0.0008 1
Na Na1 8 0.1172 0.3753 0.0127 1
Na Na2 4 0.0000 0.2309 0.7500 1
Na Na3 4 0.0000 0.4927 0.2500 1
Al Al4 8 0.1923 0.1296 0.2308 1
H H5 8 0.0357 0.3147 0.4508 1
H H6 8 0.0430 0.3148 0.5558 1
H H7 8 0.0906 0.0981 0.4064 1
H H8 8 0.1263 0.1022 0.5052 1
H H9 8 0.1643 0.1805 0.9162 1
H H10 8 0.2121 0.1695 0.0118 1
H H11 8 0.2198 0.2170 0.6051 1
H H12 8 0.2224 0.0935 0.6210 1
H H13 8 0.2309 0.4438 0.4992 1
H H14 8 0.2415 0.4945 0.5938 1
C C15 8 0.0864 0.0314 0.6836 1
C C16 8 0.1040 0.2817 0.2952 1
C C17 8 0.1272 0.3259 0.2089 1
C C18 8 0.1410 0.0680 0.7685 1
C C19 8 0.1500 0.3496 0.7161 1
C C20 8 0.1623 0.3927 0.8122 1
O O21 8 0.0067 0.3026 0.4999 1
O O22 8 0.0312 0.0882 0.6497 1
O O23 8 0.0656 0.3366 0.3397 1
O O24 8 0.0831 0.3389 0.6733 1
O O25 8 0.0852 0.0659 0.4634 1
O O26 8 0.1040 0.4137 0.1788 1
O O27 8 0.1058 0.4050 0.8508 1
O O28 8 0.1067 0.0601 0.1550 1
O O29 8 0.1280 0.1845 0.3115 1
O O30 8 0.1281 0.1521 0.8057 1
O O31 8 0.1663 0.2044 0.9781 1
O O32 8 0.1705 0.2606 0.1727 1
O O33 8 0.1985 0.0031 0.7926 1
O O34 8 0.2141 0.4970 0.0330 1
O O35 8 0.2151 0.3260 0.6898 1
O O36 8 0.2188 0.1473 0.5749 1
O O37 8 0.2354 0.4104 0.8439 1
] | 3.281 | 0.055 | 0.5696 | 0.0585 |
MP | Nd2Th3O9 | data_[Nd4Th6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Th 1.3000 1.8000 1.0800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [3.9799]
_cell_length_b [3.9799]
_cell_length_c [28.2979]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [Nd2Th3O9]
_chemical_formula_sum '[Nd4 Th6 O18]'
_cell_volume [448.2326]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.0000 0.5000 0.5562 1
Th Th1 4 0.0000 0.5000 0.1504 1
Th Th2 2 0.0000 0.5000 0.7500 1
O O3 4 0.0000 0.0000 0.1060 1
O O4 4 0.0000 0.0000 0.2034 1
O O5 4 0.0000 0.0000 0.3028 1
O O6 4 0.0000 0.0000 0.4050 1
O O7 2 0.0000 0.0000 0.0000 1
] | 2.483 | 0.051 | 0.504 | 0.0552 |
MP | InAg(WO4)2 | data_[In2Ag2W4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
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 [P2/c]
_cell_length_a [10.4125]
_cell_length_b [5.9410]
_cell_length_c [5.1693]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9941]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [InAg(WO4)2]
_chemical_formula_sum '[In2 Ag2 W4 O16]'
_cell_volume [319.7290]
_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
[
In In0 2 0.5000 0.3203 0.2500 1
Ag Ag1 2 0.0000 0.3216 0.2500 1
W W2 4 0.2611 0.1701 0.7569 1
O O3 4 0.1475 0.3641 0.6278 1
O O4 4 0.1729 0.0969 0.0704 1
O O5 4 0.3695 0.1051 0.4492 1
O O6 4 0.3861 0.3745 0.8988 1
] | 2.37 | 0.022 | 0.4933 | 0.0285 |
MP | Li4Mn3(NiO4)3 | data_[Li4Mn3Ni3O12]
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
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 [5.8596]
_cell_length_b [5.9402]
_cell_length_c [6.5345]
_cell_angle_alpha [104.0693]
_cell_angle_beta [102.8020]
_cell_angle_gamma [91.6518]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li4Mn3(NiO4)3]
_chemical_formula_sum '[Li4 Mn3 Ni3 O12]'
_cell_volume [214.3172]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.1760 0.6587 0.6540 1
Li Li1 1 0.0000 0.0000 0.0000 1
Li Li2 1 0.5000 0.0000 0.0000 1
Mn Mn3 2 0.1640 0.1717 0.6595 1
Mn Mn4 1 0.5000 0.5000 0.0000 1
Ni Ni5 2 0.3369 0.8311 0.3369 1
Ni Ni6 1 0.0000 0.5000 0.0000 1
O O7 2 0.0648 0.0691 0.3450 1
O O8 2 0.0761 0.6204 0.3311 1
O O9 2 0.2545 0.2570 0.9715 1
O O10 2 0.2743 0.7347 0.0236 1
O O11 2 0.4017 0.4121 0.6901 1
O O12 2 0.4028 0.9524 0.6466 1
] | 0.153 | 0.034 | 0.0888 | 0.0402 |
MP | Ba6Dy2Ga4O15 | data_[Ba12Dy4Ga8O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Dy 1.2200 1.7500 1.1310
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [8.0473]
_cell_length_b [6.0364]
_cell_length_c [18.6403]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3076]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Ba6Dy2Ga4O15]
_chemical_formula_sum '[Ba12 Dy4 Ga8 O30]'
_cell_volume [905.2402]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0275 0.2539 0.0901 1
Ba Ba1 4 0.4988 0.2439 0.4214 1
Ba Ba2 2 0.0000 0.2756 0.7500 1
Ba Ba3 2 0.5000 0.3331 0.7500 1
Dy Dy4 4 0.2475 0.2529 0.9101 1
Ga Ga5 4 0.2300 0.2259 0.2663 1
Ga Ga6 4 0.2455 0.2518 0.5586 1
O O7 4 0.0464 0.2364 0.6086 1
O O8 4 0.2335 0.4916 0.0013 1
O O9 4 0.2345 0.0098 0.4934 1
O O10 4 0.2505 0.4506 0.3364 1
O O11 4 0.2762 0.0438 0.8097 1
O O12 4 0.3111 0.3290 0.1821 1
O O13 4 0.4674 0.2439 0.5911 1
O O14 2 0.0000 0.2024 0.2500 1
] | 3.59 | 0.0 | 0.5913 | 0.0 |
MP | HoBiO3 | data_[Ho6Bi6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [5.9976]
_cell_length_b [5.9976]
_cell_length_c [15.1826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [HoBiO3]
_chemical_formula_sum '[Ho6 Bi6 O18]'
_cell_volume [472.9753]
_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
[
Ho Ho0 6 0.0000 0.0000 0.2767 1
Bi Bi1 6 0.0000 0.0000 0.4905 1
O O2 18 0.0373 0.2954 0.8848 1
] | 3.134 | 0.032 | 0.5586 | 0.0383 |
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 [Imma]
_cell_length_a [5.9336]
_cell_length_b [5.9830]
_cell_length_c [8.4545]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [LiTiCoO4]
_chemical_formula_sum '[Li4 Ti4 Co4 O16]'
_cell_volume [300.1399]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.2500 0.8764 1
Ti Ti1 4 0.2500 0.2500 0.2500 1
Co Co2 4 0.0000 0.0000 0.5000 1
O O3 8 0.0000 0.0307 0.2536 1
O O4 8 0.2234 0.2500 0.4838 1
] | 0.629 | 0.062 | 0.2378 | 0.0643 |
MP | Sb4F15 | data_[Sb32F120]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [11.4124]
_cell_length_b [11.1820]
_cell_length_c [19.6575]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Sb4F15]
_chemical_formula_sum '[Sb32 F120]'
_cell_volume [2508.5735]
_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
[
Sb Sb0 4 0.0709 0.9150 0.8856 1
Sb Sb1 4 0.0719 0.8842 0.2206 1
Sb Sb2 4 0.0837 0.6403 0.0539 1
Sb Sb3 4 0.0852 0.6486 0.7210 1
Sb Sb4 4 0.0999 0.6180 0.4053 1
Sb Sb5 4 0.1576 0.8959 0.5560 1
Sb Sb6 4 0.2418 0.2578 0.0567 1
Sb Sb7 4 0.2452 0.2151 0.3096 1
F F8 4 0.0090 0.9861 0.3096 1
F F9 4 0.0168 0.0043 0.6670 1
F F10 4 0.0189 0.9907 0.4489 1
F F11 4 0.0198 0.5020 0.4615 1
F F12 4 0.0324 0.5084 0.6745 1
F F13 4 0.0462 0.7588 0.1305 1
F F14 4 0.0474 0.3397 0.8652 1
F F15 4 0.0481 0.7560 0.9821 1
F F16 4 0.0600 0.7417 0.6393 1
F F17 4 0.0707 0.7376 0.4750 1
F F18 4 0.0757 0.3147 0.2461 1
F F19 4 0.0786 0.1995 0.7473 1
F F20 4 0.0891 0.1814 0.3663 1
F F21 4 0.1101 0.5651 0.8035 1
F F22 4 0.1121 0.1524 0.0529 1
F F23 4 0.1164 0.3608 0.5598 1
F F24 4 0.1297 0.7972 0.7653 1
F F25 4 0.1336 0.4991 0.3393 1
F F26 4 0.1496 0.4001 0.0632 1
F F27 4 0.1528 0.1208 0.5516 1
F F28 4 0.1727 0.7412 0.3515 1
F F29 4 0.1853 0.0861 0.8697 1
F F30 4 0.2004 0.0807 0.2520 1
F F31 4 0.2279 0.9369 0.1284 1
F F32 4 0.2286 0.9313 0.9829 1
F F33 4 0.2444 0.6239 0.6931 1
F F34 4 0.2447 0.7334 0.0601 1
F F35 4 0.2463 0.5830 0.4504 1
F F36 4 0.2483 0.2754 0.9604 1
F F37 4 0.2483 0.2530 0.6529 1
] | 3.75 | 0.001 | 0.602 | 0.0024 |
MP | CrTe(WO6)2 | data_[Cr1Te1W2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Te 2.1000 1.4000 1.2933
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1317]
_cell_length_b [5.3333]
_cell_length_c [7.4149]
_cell_angle_alpha [92.6881]
_cell_angle_beta [90.0379]
_cell_angle_gamma [90.1483]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CrTe(WO6)2]
_chemical_formula_sum '[Cr1 Te1 W2 O12]'
_cell_volume [202.7158]
_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
[
Cr Cr0 1 0.0016 0.0563 0.9683 1
Te Te1 1 0.4998 0.4972 0.5038 1
W W2 1 0.5103 0.5542 0.0028 1
W W3 1 0.9880 0.9978 0.4692 1
O O4 1 0.1020 0.0099 0.7576 1
O O5 1 0.1924 0.2925 0.0439 1
O O6 1 0.1989 0.6988 0.4520 1
O O7 1 0.2946 0.8114 0.0493 1
O O8 1 0.3006 0.1972 0.4476 1
O O9 1 0.3935 0.4909 0.7537 1
O O10 1 0.5989 0.4915 0.2510 1
O O11 1 0.6971 0.8003 0.5554 1
O O12 1 0.7167 0.1999 0.9442 1
O O13 1 0.8036 0.2982 0.5556 1
O O14 1 0.8083 0.7142 0.9516 1
O O15 1 0.8937 0.9995 0.2393 1
] | 1.634 | 0.103 | 0.4115 | 0.095 |
MP | P(H2I)2 | data_[P4H16I8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [20.5865]
_cell_length_b [20.5865]
_cell_length_c [12.6561]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [P(H2I)2]
_chemical_formula_sum '[P4 H16 I8]'
_cell_volume [5363.7070]
_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
[
P P0 4 0.2500 0.2500 0.5000 1
H H1 16 0.0855 0.2499 0.3232 1
I I2 8 0.2497 0.2502 0.1060 1
] | 1.638 | 2.019 | 0.412 | 0.6595 |
MP | Cs2NaAlH6 | data_[Cs8Na4Al4H24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.6259]
_cell_length_b [8.6259]
_cell_length_c [8.6259]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2NaAlH6]
_chemical_formula_sum '[Cs8 Na4 Al4 H24]'
_cell_volume [641.8240]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Na Na1 4 0.0000 0.0000 0.5000 1
Al Al2 4 0.0000 0.0000 0.0000 1
H H3 24 0.0000 0.0000 0.2088 1
] | 1.889 | 0.0 | 0.4426 | 0.0 |
MP | Na4Sr2SiAs4 | data_[Na16Sr8Si4As16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sr 0.9500 2.0000 1.3200
Si 1.9000 1.1000 0.5400
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [9.6368]
_cell_length_b [16.6240]
_cell_length_c [7.4937]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8086]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Na4Sr2SiAs4]
_chemical_formula_sum '[Na16 Sr8 Si4 As16]'
_cell_volume [1200.4014]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0062 0.1469 0.7034 1
Na Na1 4 0.2109 0.0725 0.1868 1
Na Na2 4 0.2864 0.4225 0.7127 1
Na Na3 4 0.2886 0.2368 0.8828 1
Sr Sr4 4 0.2117 0.2605 0.3797 1
Sr Sr5 4 0.4947 0.0256 0.8795 1
Si Si6 4 0.0050 0.3325 0.9969 1
As As7 4 0.2094 0.4046 0.1023 1
As As8 4 0.2917 0.0980 0.5888 1
As As9 4 0.4970 0.3051 0.5943 1
As As10 4 0.4984 0.1633 0.1720 1
] | 0.589 | 0.0 | 0.228 | 0.0 |
MP | SiO2 | data_[Si32O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [8.7625]
_cell_length_b [20.1960]
_cell_length_c [10.2248]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si32 O64]'
_cell_volume [1809.4662]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 16 0.1821 0.0551 0.8891 1
Si Si1 16 0.1840 0.6988 0.8932 1
O O2 16 0.2359 0.1240 0.5680 1
O O3 8 0.0000 0.0679 0.8738 1
O O4 8 0.0000 0.2031 0.6088 1
O O5 8 0.2160 0.0000 0.0000 1
O O6 8 0.2500 0.0289 0.7500 1
O O7 8 0.2500 0.2190 0.7500 1
O O8 8 0.2500 0.2500 0.0000 1
] | 5.464 | 0.021 | 0.6954 | 0.0275 |
MP | Nd7V(Se2O)4 | data_[Nd14V2Se16O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
V 1.6300 1.3500 0.7775
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [14.4829]
_cell_length_b [15.8476]
_cell_length_c [4.0479]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Nd7V(Se2O)4]
_chemical_formula_sum '[Nd14 V2 Se16 O8]'
_cell_volume [929.0805]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.0068 0.1890 0.5000 1
Nd Nd1 4 0.2092 0.1184 0.0000 1
Nd Nd2 4 0.2197 0.3362 0.5000 1
Nd Nd3 2 0.0000 0.5000 0.0000 1
V V4 2 0.0000 0.0000 0.0000 1
Se Se5 4 0.0698 0.3274 0.0000 1
Se Se6 4 0.1182 0.9685 0.5000 1
Se Se7 4 0.1458 0.5282 0.5000 1
Se Se8 4 0.1560 0.7644 0.0000 1
O O9 4 0.0447 0.1179 0.0000 1
O O10 4 0.1725 0.1880 0.5000 1
] | 1.535 | 0.017 | 0.3984 | 0.0232 |
MP | Cd3(GaN2)2 | data_[Cd12Ga8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Ga 1.8100 1.3000 0.7600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnna]
_cell_length_a [5.7557]
_cell_length_b [10.8764]
_cell_length_c [8.8462]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [52]
_chemical_formula_structural [Cd3(GaN2)2]
_chemical_formula_sum '[Cd12 Ga8 N16]'
_cell_volume [553.7837]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 8 0.2204 0.1539 0.6201 1
Cd Cd1 4 0.2500 0.0000 0.9496 1
Ga Ga2 4 0.2313 0.7500 0.2500 1
Ga Ga3 4 0.2500 0.0000 0.2929 1
N N4 8 0.0306 0.6074 0.3267 1
N N5 8 0.0999 0.1418 0.3838 1
] | 0.074 | 0.377 | 0.0511 | 0.2447 |
MP | LiCu2PO4 | data_[Li2Cu4P2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [6.1390]
_cell_length_b [5.5319]
_cell_length_c [5.1790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [LiCu2PO4]
_chemical_formula_sum '[Li2 Cu4 P2 O8]'
_cell_volume [175.8820]
_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 0.3384 0.8763 1
Cu Cu1 4 0.2478 0.8458 0.8701 1
P P2 2 0.0000 0.6620 0.3750 1
O O3 4 0.2097 0.7988 0.4682 1
O O4 2 0.0000 0.4043 0.4972 1
O O5 2 0.0000 0.6459 0.0749 1
] | 0.64 | 0.123 | 0.2404 | 0.1087 |
MP | KH(IF6)2 | data_[K4H4I8F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
H 2.2000 0.2500 0.0000
I 2.6600 1.4000 1.2733
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [9.9302]
_cell_length_b [9.9302]
_cell_length_c [10.6977]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [KH(IF6)2]
_chemical_formula_sum '[K4 H4 I8 F48]'
_cell_volume [1054.8748]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0000 0.2500 1
H H1 4 0.0000 0.5000 0.2500 1
I I2 8 0.1596 0.3404 0.5000 1
F F3 32 0.0843 0.2198 0.3747 1
F F4 8 0.0000 0.5000 0.1410 1
F F5 8 0.2067 0.2933 0.0000 1
] | 4.428 | 0.0 | 0.6428 | 0.0 |
MP | Ba4Zn4B14Pb2O31 | data_[Ba12Zn12B42Pb6O93]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zn 1.6500 1.3500 0.8800
B 2.0400 0.8500 0.4100
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_2]
_cell_length_a [7.1850]
_cell_length_b [7.1850]
_cell_length_c [47.8286]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [145]
_chemical_formula_structural [Ba4Zn4B14Pb2O31]
_chemical_formula_sum '[Ba12 Zn12 B42 Pb6 O93]'
_cell_volume [2138.3139]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 3 0.0767 0.2410 0.2229 1
Ba Ba1 3 0.0819 0.2690 0.6921 1
Ba Ba2 3 0.1858 0.5959 0.9430 1
Ba Ba3 3 0.4871 0.2383 0.4130 1
Zn Zn4 3 0.0691 0.9250 0.6340 1
Zn Zn5 3 0.0878 0.1854 0.7653 1
Zn Zn6 3 0.1108 0.5082 0.8695 1
Zn Zn7 3 0.4008 0.1450 0.3344 1
B B8 3 0.0501 0.3200 0.5528 1
B B9 3 0.1056 0.2884 0.3606 1
B B10 3 0.1073 0.3339 0.4153 1
B B11 3 0.2140 0.7587 0.1489 1
B B12 3 0.2232 0.6750 0.3482 1
B B13 3 0.2665 0.6439 0.0814 1
B B14 3 0.3235 0.1049 0.9530 1
B B15 3 0.3802 0.3741 0.0805 1
B B16 3 0.3854 0.3333 0.8884 1
B B17 3 0.3885 0.0410 0.4828 1
B B18 3 0.5093 0.0911 0.6154 1
B B19 3 0.5136 0.2900 0.2739 1
B B20 3 0.5504 0.3298 0.2193 1
B B21 3 0.5781 0.1608 0.6866 1
Pb Pb22 3 0.1055 0.8650 0.8184 1
Pb Pb23 3 0.4393 0.2880 0.1526 1
O O24 3 0.0010 0.4780 0.5475 1
O O25 3 0.0093 0.6325 0.3507 1
O O26 3 0.0127 0.8706 0.6752 1
O O27 3 0.0301 0.5627 0.1424 1
O O28 3 0.0599 0.1923 0.6288 1
O O29 3 0.0619 0.2703 0.8055 1
O O30 3 0.0679 0.1826 0.4384 1
O O31 3 0.0729 0.2694 0.1635 1
O O32 3 0.0813 0.3865 0.2807 1
O O33 3 0.0997 0.6793 0.0769 1
O O34 3 0.1001 0.7466 0.8888 1
O O35 3 0.1094 0.2225 0.3897 1
O O36 3 0.1345 0.5212 0.0054 1
O O37 3 0.1556 0.6621 0.2242 1
O O38 3 0.1983 0.6715 0.7535 1
O O39 3 0.2106 0.7846 0.4137 1
O O40 3 0.2201 0.1166 0.8885 1
O O41 3 0.2275 0.6075 0.8310 1
O O42 3 0.2469 0.7289 0.6888 1
O O43 3 0.3346 0.1663 0.0801 1
O O44 3 0.3460 0.1458 0.2930 1
O O45 3 0.3676 0.3198 0.9518 1
O O46 3 0.3701 0.1155 0.6873 1
O O47 3 0.4323 0.1755 0.1964 1
O O48 3 0.4401 0.2210 0.2450 1
O O49 3 0.4518 0.2480 0.4734 1
O O50 3 0.4628 0.0548 0.7481 1
O O51 3 0.4796 0.0579 0.9450 1
O O52 3 0.5541 0.2983 0.6133 1
O O53 3 0.5965 0.3821 0.8857 1
O O54 3 0.6159 0.2507 0.0218 1
] | 3.683 | 0.0 | 0.5976 | 0.0 |
MP | ScRe4H8NO20 | data_[Sc2Re8H16N2O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Re 1.9000 1.3500 0.7125
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-4n2]
_cell_length_a [12.2247]
_cell_length_b [12.2247]
_cell_length_c [6.2053]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [118]
_chemical_formula_structural [ScRe4H8NO20]
_chemical_formula_sum '[Sc2 Re8 H16 N2 O40]'
_cell_volume [927.3471]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 2 0.0000 0.5000 0.7500 1
Re Re1 8 0.0949 0.7756 0.4787 1
H H2 8 0.0112 0.2858 0.9306 1
H H3 8 0.1321 0.3327 0.9623 1
N N4 2 0.0000 0.0000 0.0000 1
O O5 8 0.0216 0.8591 0.6558 1
O O6 8 0.0546 0.3538 0.9302 1
O O7 8 0.0555 0.7984 0.2128 1
O O8 8 0.0608 0.6389 0.5460 1
O O9 8 0.2038 0.2362 0.4883 1
] | 3.156 | 0.202 | 0.5603 | 0.1572 |
MP | Ba4Ti3PtO12 | data_[Ba12Ti9Pt3O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ti 1.5400 1.4000 0.8517
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [5.7864]
_cell_length_b [5.7864]
_cell_length_c [28.4584]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Ba4Ti3PtO12]
_chemical_formula_sum '[Ba12 Ti9 Pt3 O36]'
_cell_volume [825.2098]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.0000 0.0000 0.0478 1
Ba Ba1 1 0.0000 0.0000 0.2062 1
Ba Ba2 1 0.0000 0.0000 0.5484 1
Ba Ba3 1 0.0000 0.0000 0.7026 1
Ba Ba4 1 0.3333 0.6667 0.1284 1
Ba Ba5 1 0.3333 0.6667 0.3736 1
Ba Ba6 1 0.3333 0.6667 0.6253 1
Ba Ba7 1 0.3333 0.6667 0.8737 1
Ba Ba8 1 0.6667 0.3333 0.2952 1
Ba Ba9 1 0.6667 0.3333 0.4533 1
Ba Ba10 1 0.6667 0.3333 0.7960 1
Ba Ba11 1 0.6667 0.3333 0.9530 1
Ti Ti12 1 0.0000 0.0000 0.4257 1
Ti Ti13 1 0.0000 0.0000 0.9255 1
Ti Ti14 1 0.3333 0.6667 0.0015 1
Ti Ti15 1 0.3333 0.6667 0.2514 1
Ti Ti16 1 0.3333 0.6667 0.5014 1
Ti Ti17 1 0.3333 0.6667 0.7508 1
Ti Ti18 1 0.6667 0.3333 0.0770 1
Ti Ti19 1 0.6667 0.3333 0.5786 1
Ti Ti20 1 0.6667 0.3333 0.6740 1
Pt Pt21 1 0.0000 0.0000 0.3299 1
Pt Pt22 1 0.0000 0.0000 0.8292 1
Pt Pt23 1 0.6667 0.3333 0.1699 1
O O24 3 0.0008 0.5004 0.7088 1
O O25 3 0.0026 0.5013 0.0391 1
O O26 3 0.0037 0.5018 0.5396 1
O O27 3 0.0062 0.5031 0.2099 1
O O28 3 0.1668 0.3335 0.9599 1
O O29 3 0.1669 0.3338 0.4599 1
O O30 3 0.1706 0.3411 0.7885 1
O O31 3 0.1710 0.3419 0.2891 1
O O32 3 0.3035 0.1518 0.8761 1
O O33 3 0.3040 0.1520 0.3763 1
O O34 3 0.3610 0.1805 0.1225 1
O O35 3 0.3697 0.1848 0.6242 1
] | 0.992 | 0.004 | 0.3134 | 0.0073 |
MP | CsMg6BO7 | data_[Cs2Mg12B2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [5.9812]
_cell_length_b [6.0917]
_cell_length_c [12.1991]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8230]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CsMg6BO7]
_chemical_formula_sum '[Cs2 Mg12 B2 O14]'
_cell_volume [444.2562]
_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 0.0043 0.0000 0.0335 1
Mg Mg1 4 0.2406 0.2520 0.3595 1
Mg Mg2 4 0.2643 0.2400 0.7241 1
Mg Mg3 2 0.0003 0.0000 0.5442 1
Mg Mg4 2 0.0032 0.5000 0.5343 1
B B5 2 0.1140 0.5000 0.8469 1
O O6 4 0.1682 0.3005 0.8822 1
O O7 4 0.2513 0.2500 0.5347 1
O O8 2 0.0068 0.0000 0.7047 1
O O9 2 0.0114 0.5000 0.7254 1
O O10 2 0.4906 0.0000 0.3595 1
] | 1.583 | 0.278 | 0.4048 | 0.1978 |
MP | NaTeF5 | data_[Na4Te4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Te 2.1000 1.4000 1.2933
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.3953]
_cell_length_b [6.0409]
_cell_length_c [7.4047]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaTeF5]
_chemical_formula_sum '[Na4 Te4 F20]'
_cell_volume [464.9940]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0045 0.7500 0.6842 1
Te Te1 4 0.2349 0.7500 0.1508 1
F F2 8 0.0995 0.5189 0.1517 1
F F3 8 0.1361 0.0252 0.5568 1
F F4 4 0.1919 0.7500 0.8981 1
] | 5.251 | 0.0 | 0.6854 | 0.0 |
MP | Li3Sn(BO3)2 | data_[Li12Sn4B8O24]
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
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 [8.8490]
_cell_length_b [6.4553]
_cell_length_c [10.1064]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.8603]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li3Sn(BO3)2]
_chemical_formula_sum '[Li12 Sn4 B8 O24]'
_cell_volume [515.0221]
_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 0.1593 0.2216 0.4559 1
Li Li1 4 0.2909 0.0622 0.8312 1
Li Li2 4 0.3942 0.7441 0.5207 1
Sn Sn3 4 0.1910 0.5317 0.6999 1
B B4 4 0.0521 0.6730 0.8882 1
B B5 4 0.4603 0.1635 0.1776 1
O O6 4 0.0096 0.7084 0.4819 1
O O7 4 0.0586 0.1697 0.7606 1
O O8 4 0.2045 0.5676 0.9391 1
O O9 4 0.3418 0.0595 0.0525 1
O O10 4 0.3824 0.7130 0.3142 1
O O11 4 0.4130 0.2057 0.2887 1
] | 0.089 | 0.109 | 0.0589 | 0.0992 |
MP | NaHNO2 | data_[Na8H8N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [6.3587]
_cell_length_b [9.8871]
_cell_length_c [6.8084]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [NaHNO2]
_chemical_formula_sum '[Na8 H8 N8 O16]'
_cell_volume [428.0380]
_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 0.0000 0.0000 1
Na Na1 4 0.3412 0.2500 0.0000 1
H H2 8 0.1616 0.7241 0.1065 1
N N3 4 0.3898 0.5245 0.7500 1
N N4 4 0.4207 0.5249 0.2500 1
O O5 4 0.0629 0.7500 0.0000 1
O O6 4 0.2408 0.0716 0.2500 1
O O7 4 0.2607 0.0601 0.7500 1
O O8 4 0.3818 0.6570 0.2500 1
] | 2.979 | 0.144 | 0.5466 | 0.1224 |
MP | NaH3C4S4(OF)12 | data_[Na8H24C32S32O96F96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
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 [I2_13]
_cell_length_a [16.5485]
_cell_length_b [16.5485]
_cell_length_c [16.5485]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [199]
_chemical_formula_structural [NaH3C4S4(OF)12]
_chemical_formula_sum '[Na8 H24 C32 S32 O96 F96]'
_cell_volume [4531.8243]
_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 8 0.1129 0.3871 0.6129 1
H H1 24 0.0184 0.1311 0.9167 1
C C2 24 0.1058 0.3343 0.3270 1
C C3 8 0.1276 0.1276 0.1276 1
S S4 24 0.0882 0.3900 0.8408 1
S S5 8 0.0620 0.0620 0.0620 1
O O6 24 0.0106 0.3448 0.8664 1
O O7 24 0.0190 0.4279 0.0960 1
O O8 24 0.0301 0.1249 0.5930 1
O O9 24 0.1005 0.3783 0.7559 1
F F10 24 0.0257 0.3503 0.3272 1
F F11 24 0.1029 0.7947 0.3768 1
F F12 24 0.1185 0.2600 0.3577 1
F F13 24 0.1336 0.3369 0.2506 1
] | 6.293 | 0.173 | 0.7312 | 0.1403 |
MP | KNaMnO2 | data_[K8Na8Mn8O16]
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
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cccm]
_cell_length_a [9.4520]
_cell_length_b [9.8123]
_cell_length_c [7.0559]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [66]
_chemical_formula_structural [KNaMnO2]
_chemical_formula_sum '[K8 Na8 Mn8 O16]'
_cell_volume [654.4035]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.5000 0.2500 1
K K1 4 0.2500 0.2500 0.0000 1
Na Na2 8 0.1497 0.0000 0.2500 1
Mn Mn3 8 0.1073 0.2319 0.5000 1
O O4 8 0.0000 0.1971 0.2500 1
O O5 8 0.2215 0.4142 0.5000 1
] | 0.274 | 0.0 | 0.1358 | 0.0 |
MP | ScMn2O5 | data_[Sc4Mn8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [7.1070]
_cell_length_b [8.3083]
_cell_length_c [5.7206]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [ScMn2O5]
_chemical_formula_sum '[Sc4 Mn8 O20]'
_cell_volume [337.7827]
_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
[
Sc Sc0 4 0.1405 0.1665 0.0000 1
Mn Mn1 4 0.0000 0.5000 0.2505 1
Mn Mn2 4 0.0862 0.8452 0.5000 1
O O3 8 0.1214 0.7050 0.2334 1
O O4 4 0.0000 0.0000 0.2605 1
O O5 4 0.1478 0.4220 0.5000 1
O O6 4 0.1667 0.4333 0.0000 1
] | 1.111 | 0.023 | 0.3344 | 0.0295 |
MP | P2HNF4 | data_[P8H4N4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
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 [8.8951]
_cell_length_b [4.8148]
_cell_length_c [14.0243]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.6223]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [P2HNF4]
_chemical_formula_sum '[P8 H4 N4 F16]'
_cell_volume [516.8757]
_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
[
P P0 4 0.2830 0.1407 0.3395 1
P P1 4 0.3029 0.5869 0.6511 1
H H2 4 0.0817 0.1963 0.1468 1
N N3 4 0.1981 0.1018 0.2010 1
F F4 4 0.1105 0.0693 0.3457 1
F F5 4 0.1370 0.7495 0.0530 1
F F6 4 0.2618 0.0252 0.8426 1
F F7 4 0.3148 0.1395 0.0700 1
] | 4.894 | 0.045 | 0.6678 | 0.0501 |
MP | La2P4O13 | data_[La8P16O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
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 [9.2592]
_cell_length_b [10.1628]
_cell_length_c [14.3337]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.1363]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [La2P4O13]
_chemical_formula_sum '[La8 P16 O52]'
_cell_volume [1288.9068]
_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 0.0166 0.5048 0.2220 1
La La1 4 0.4526 0.5001 0.2376 1
P P2 4 0.1565 0.7391 0.4400 1
P P3 4 0.2177 0.7098 0.6548 1
P P4 4 0.2912 0.2336 0.3486 1
P P5 4 0.4901 0.7487 0.4432 1
O O6 4 0.0614 0.6384 0.9143 1
O O7 4 0.1194 0.6284 0.3671 1
O O8 4 0.1214 0.6345 0.7060 1
O O9 4 0.1387 0.6817 0.5395 1
O O10 4 0.1508 0.1712 0.3638 1
O O11 4 0.2161 0.6392 0.1712 1
O O12 4 0.2550 0.1397 0.7853 1
O O13 4 0.3314 0.7153 0.9649 1
O O14 4 0.3782 0.6576 0.6763 1
O O15 4 0.3832 0.1350 0.3096 1
O O16 4 0.4005 0.2109 0.9519 1
O O17 4 0.4550 0.1298 0.5957 1
O O18 4 0.4702 0.6261 0.3817 1
] | 4.757 | 0.039 | 0.6607 | 0.0447 |
MP | Cs2O | data_[Cs6O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.2615]
_cell_length_b [4.2615]
_cell_length_c [22.0509]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Cs2O]
_chemical_formula_sum '[Cs6 O3]'
_cell_volume [346.8088]
_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 6 0.0000 0.0000 0.2643 1
O O1 3 0.0000 0.0000 0.0000 1
] | 0.583 | 0.0 | 0.2266 | 0.0 |
MP | SiO2 | data_[Si32O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mmc]
_cell_length_a [12.7738]
_cell_length_b [12.7738]
_cell_length_c [13.3544]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [131]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si32 O64]'
_cell_volume [2179.0612]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 16 0.1246 0.3777 0.3854 1
Si Si1 8 0.0000 0.1265 0.1181 1
Si Si2 8 0.1942 0.1942 0.2500 1
O O3 16 0.1031 0.1805 0.1663 1
O O4 16 0.1885 0.3071 0.3055 1
O O5 8 0.0000 0.3538 0.3730 1
O O6 8 0.1491 0.5000 0.3612 1
O O7 8 0.1603 0.3498 0.5000 1
O O8 4 0.0000 0.0000 0.1364 1
O O9 4 0.0000 0.1521 0.0000 1
] | 5.606 | 0.023 | 0.7019 | 0.0295 |
MP | VCu3O4 | data_[V2Cu6O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [4.5912]
_cell_length_b [4.5912]
_cell_length_c [9.0376]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [VCu3O4]
_chemical_formula_sum '[V2 Cu6 O8]'
_cell_volume [190.5048]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.0000 0.0000 0.0000 1
Cu Cu1 4 0.0000 0.5000 0.2500 1
Cu Cu2 2 0.0000 0.0000 0.5000 1
O O3 8 0.2261 0.2261 0.1145 1
] | 0.11 | 0.107 | 0.0692 | 0.0978 |
MP | Sn5Ge2(SbTe5)2 | data_[Sn15Ge6Sb6Te30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Ge 2.0100 1.2500 0.7700
Sb 2.0500 1.4500 0.8300
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.4025]
_cell_length_b [4.4025]
_cell_length_c [112.6697]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Sn5Ge2(SbTe5)2]
_chemical_formula_sum '[Sn15 Ge6 Sb6 Te30]'
_cell_volume [1891.2288]
_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
[
Sn Sn0 3 0.0000 0.0000 0.2512 1
Sn Sn1 3 0.0000 0.0000 0.5510 1
Sn Sn2 3 0.0000 0.0000 0.6529 1
Sn Sn3 3 0.0000 0.0000 0.8502 1
Sn Sn4 3 0.0000 0.0000 0.9516 1
Ge Ge5 3 0.0000 0.0000 0.1506 1
Ge Ge6 3 0.0000 0.0000 0.4522 1
Sb Sb7 3 0.0000 0.0000 0.0482 1
Sb Sb8 3 0.0000 0.0000 0.7511 1
Te Te9 3 0.0000 0.0000 0.0003 1
Te Te10 3 0.0000 0.0000 0.1001 1
Te Te11 3 0.0000 0.0000 0.1982 1
Te Te12 3 0.0000 0.0000 0.2992 1
Te Te13 3 0.0000 0.0000 0.4007 1
Te Te14 3 0.0000 0.0000 0.4965 1
Te Te15 3 0.0000 0.0000 0.5988 1
Te Te16 3 0.0000 0.0000 0.7004 1
Te Te17 3 0.0000 0.0000 0.7983 1
Te Te18 3 0.0000 0.0000 0.8987 1
] | 0.186 | 0.029 | 0.1026 | 0.0354 |
MP | TiGeOs2 | data_[Ti2Ge2Os4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Ge 2.0100 1.2500 0.7700
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [8.9619]
_cell_length_b [10.6215]
_cell_length_c [15.0529]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [TiGeOs2]
_chemical_formula_sum '[Ti2 Ge2 Os4]'
_cell_volume [1432.8783]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.0000 0.0000 0.0000 1
Ge Ge1 2 0.0000 0.5000 0.5000 1
Os Os2 4 0.2381 0.0000 0.0000 1
] | 0.203 | 3.825 | 0.1094 | 0.8752 |
MP | C | data_[C58]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [8.9636]
_cell_length_b [8.9636]
_cell_length_c [8.9636]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [C]
_chemical_formula_sum '[C58]'
_cell_volume [720.1838]
_cell_formula_units_Z [58]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 24 0.0499 0.0499 0.6730 1
C C1 24 0.1481 0.1481 0.7377 1
C C2 8 0.0954 0.0954 0.0954 1
C C3 2 0.0000 0.0000 0.0000 1
] | 0.067 | 1.92 | 0.0473 | 0.6435 |
MP | K2Nb3Cl7O5 | data_[K8Nb12Cl28O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nb 1.6000 1.4500 0.8200
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.0885]
_cell_length_b [8.9994]
_cell_length_c [11.3173]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.8407]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K2Nb3Cl7O5]
_chemical_formula_sum '[K8 Nb12 Cl28 O20]'
_cell_volume [1603.9781]
_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 0.2045 0.0343 0.3567 1
Nb Nb1 8 0.0029 0.2116 0.9729 1
Nb Nb2 4 0.0000 0.4630 0.2500 1
Cl Cl3 8 0.1520 0.4249 0.3387 1
Cl Cl4 8 0.1522 0.2139 0.6340 1
Cl Cl5 8 0.1568 0.2063 0.0462 1
Cl Cl6 4 0.0000 0.0902 0.7500 1
O O7 8 0.0023 0.2866 0.1210 1
O O8 8 0.0023 0.3989 0.8746 1
O O9 4 0.0000 0.0000 0.0000 1
] | 2.314 | 0.0 | 0.4879 | 0.0 |
MP | FeCo(PO4)2 | data_[Fe2Co2P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
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 [P2_1/m]
_cell_length_a [4.8217]
_cell_length_b [5.8480]
_cell_length_c [9.9042]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5190]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [FeCo(PO4)2]
_chemical_formula_sum '[Fe2 Co2 P4 O16]'
_cell_volume [279.2577]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.4628 0.2500 0.2249 1
Co Co1 2 0.0613 0.2500 0.7181 1
P P2 2 0.0764 0.7500 0.5923 1
P P3 2 0.4108 0.7500 0.1009 1
O O4 4 0.2273 0.5469 0.6713 1
O O5 4 0.2683 0.5441 0.1741 1
O O6 2 0.1611 0.7500 0.4434 1
O O7 2 0.2349 0.2500 0.3888 1
O O8 2 0.2694 0.2500 0.8822 1
O O9 2 0.3492 0.7500 0.9491 1
] | 0.688 | 0.056 | 0.2516 | 0.0594 |
MP | Li8B2O7 | data_[Li32B8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2637]
_cell_length_b [9.2274]
_cell_length_c [8.4108]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8279]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li8B2O7]
_chemical_formula_sum '[Li32 B8 O28]'
_cell_volume [536.6555]
_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 0.0842 0.0414 0.1410 1
Li Li1 4 0.1083 0.7398 0.5332 1
Li Li2 4 0.1212 0.0255 0.4315 1
Li Li3 4 0.2550 0.5595 0.2153 1
Li Li4 4 0.2834 0.2500 0.5692 1
Li Li5 4 0.3445 0.5051 0.5238 1
Li Li6 4 0.4228 0.0305 0.3600 1
Li Li7 4 0.4983 0.7343 0.6229 1
B B8 4 0.0928 0.1994 0.7741 1
B B9 4 0.3082 0.7111 0.8455 1
O O10 4 0.1061 0.1105 0.9256 1
O O11 4 0.1063 0.7156 0.2844 1
O O12 4 0.1065 0.1100 0.6322 1
O O13 4 0.2392 0.1815 0.3143 1
O O14 4 0.3283 0.6167 0.9972 1
O O15 4 0.3322 0.6211 0.7076 1
O O16 4 0.4492 0.6603 0.3914 1
] | 5.622 | 0.067 | 0.7026 | 0.0682 |
MP | Cd(AgI2)2 | data_[Cd2Ag4I8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Ag 1.9300 1.6000 1.0867
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [6.5803]
_cell_length_b [6.5803]
_cell_length_c [12.9622]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Cd(AgI2)2]
_chemical_formula_sum '[Cd2 Ag4 I8]'
_cell_volume [561.2641]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 2 0.0000 0.0000 0.0000 1
Ag Ag1 4 0.0000 0.5000 0.2500 1
I I2 8 0.2414 0.2414 0.3808 1
] | 1.774 | 0.0 | 0.429 | 0.0 |
MP | SrLaCl5 | data_[Sr2La2Cl10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
La 1.1000 1.9500 1.1720
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.5432]
_cell_length_b [7.0393]
_cell_length_c [10.1224]
_cell_angle_alpha [89.0560]
_cell_angle_beta [74.2280]
_cell_angle_gamma [85.2472]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SrLaCl5]
_chemical_formula_sum '[Sr2 La2 Cl10]'
_cell_volume [378.7903]
_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 0.3268 0.7486 0.3558 1
La La1 2 0.0813 0.7492 0.8421 1
Cl Cl2 2 0.1955 0.0036 0.6080 1
Cl Cl3 2 0.1994 0.4901 0.6075 1
Cl Cl4 2 0.2107 0.8901 0.0802 1
Cl Cl5 2 0.2899 0.3894 0.9203 1
Cl Cl6 2 0.3733 0.2558 0.2591 1
] | 3.808 | 0.051 | 0.6057 | 0.0552 |
MP | K4Ge9O20 | data_[K16Ge36O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [15.9811]
_cell_length_b [15.9811]
_cell_length_c [7.6399]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [K4Ge9O20]
_chemical_formula_sum '[K16 Ge36 O80]'
_cell_volume [1951.1995]
_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 16 0.0862 0.3070 0.2827 1
Ge Ge1 16 0.0237 0.0921 0.3666 1
Ge Ge2 16 0.1412 0.3071 0.8081 1
Ge Ge3 4 0.0000 0.0000 0.0000 1
O O4 16 0.0212 0.0788 0.6192 1
O O5 16 0.0285 0.0893 0.1232 1
O O6 16 0.0378 0.3065 0.8883 1
O O7 16 0.1274 0.1515 0.3736 1
O O8 16 0.1735 0.2037 0.7498 1
] | 3.067 | 0.0 | 0.5535 | 0.0 |
MP | MoBr5N2O | data_[Mo4Br20N8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [15.2567]
_cell_length_b [10.5093]
_cell_length_c [7.2144]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [MoBr5N2O]
_chemical_formula_sum '[Mo4 Br20 N8 O4]'
_cell_volume [1156.7341]
_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
[
Mo Mo0 4 0.0844 0.2500 0.1829 1
Br Br1 8 0.1047 0.0158 0.1901 1
Br Br2 4 0.0062 0.2500 0.4771 1
Br Br3 4 0.2270 0.2500 0.9765 1
Br Br4 4 0.2472 0.7500 0.8706 1
N N5 8 0.1442 0.0020 0.6560 1
O O6 4 0.0054 0.2500 0.0168 1
] | 0.377 | 1.17 | 0.1696 | 0.4965 |
MP | Bi8Se9 | data_[Bi24Se27]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.2463]
_cell_length_b [4.2463]
_cell_length_c [101.9014]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Bi8Se9]
_chemical_formula_sum '[Bi24 Se27]'
_cell_volume [1591.2147]
_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
[
Bi Bi0 6 0.0000 0.0000 0.1166 1
Bi Bi1 6 0.0000 0.0000 0.1756 1
Bi Bi2 6 0.0000 0.0000 0.3522 1
Bi Bi3 6 0.0000 0.0000 0.4122 1
Se Se4 6 0.0000 0.0000 0.0639 1
Se Se5 6 0.0000 0.0000 0.2352 1
Se Se6 6 0.0000 0.0000 0.2994 1
Se Se7 6 0.0000 0.0000 0.4654 1
Se Se8 3 0.0000 0.0000 0.0000 1
] | 0.003 | 0.002 | 0.004 | 0.0042 |
MP | K2WO8 | data_[K36W18O144]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [11.8813]
_cell_length_b [11.8813]
_cell_length_c [26.4365]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [K2WO8]
_chemical_formula_sum '[K36 W18 O144]'
_cell_volume [3231.9573]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 18 0.0000 0.3565 0.7500 1
K K1 12 0.0000 0.0000 0.3326 1
K K2 6 0.0000 0.0000 0.0000 1
W W3 18 0.0000 0.3174 0.2500 1
O O4 36 0.0198 0.1856 0.9036 1
O O5 36 0.0268 0.2491 0.3153 1
O O6 36 0.0533 0.2293 0.5485 1
O O7 36 0.0879 0.5165 0.8778 1
] | 2.697 | 0.126 | 0.5232 | 0.1107 |
MP | Li4V2Cr3Sn3O16 | data_[Li8V4Cr6Sn6O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.5457]
_cell_length_b [6.1327]
_cell_length_c [9.6392]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5870]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4V2Cr3Sn3O16]
_chemical_formula_sum '[Li8 V4 Cr6 Sn6 O32]'
_cell_volume [623.3691]
_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 0.0070 0.0000 0.5013 1
Li Li1 2 0.0129 0.0000 0.9907 1
Li Li2 2 0.1650 0.5000 0.3987 1
Li Li3 2 0.3294 0.0000 0.8875 1
V V4 2 0.1613 0.5000 0.9847 1
V V5 2 0.3229 0.0000 0.4971 1
Cr Cr6 4 0.0833 0.2607 0.7150 1
Cr Cr7 2 0.1696 0.0000 0.2145 1
Sn Sn8 4 0.4156 0.2462 0.2136 1
Sn Sn9 2 0.3296 0.5000 0.7140 1
O O10 4 0.0829 0.2448 0.1000 1
O O11 4 0.2362 0.2766 0.8421 1
O O12 4 0.2582 0.2146 0.3453 1
O O13 4 0.4184 0.2475 0.5937 1
O O14 2 0.0052 0.0000 0.3162 1
O O15 2 0.0055 0.0000 0.8053 1
O O16 2 0.0200 0.5000 0.8355 1
O O17 2 0.1614 0.5000 0.6034 1
O O18 2 0.1766 0.0000 0.5968 1
O O19 2 0.3284 0.0000 0.0987 1
O O20 2 0.3375 0.5000 0.0945 1
O O21 2 0.4785 0.0000 0.3494 1
] | 1.241 | 0.045 | 0.3556 | 0.0501 |
MP | Mg5H8O9 | data_[Mg5H8O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.1408]
_cell_length_b [3.1408]
_cell_length_c [22.1613]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Mg5H8O9]
_chemical_formula_sum '[Mg5 H8 O9]'
_cell_volume [189.3190]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.0000 0.2791 1
Mg Mg1 2 0.3333 0.6667 0.0553 1
Mg Mg2 1 0.0000 0.0000 0.5000 1
H H3 2 0.3333 0.6667 0.1878 1
H H4 2 0.3333 0.6667 0.4085 1
H H5 2 0.3333 0.6667 0.6294 1
H H6 2 0.3333 0.6667 0.8537 1
O O7 2 0.3333 0.6667 0.2315 1
O O8 2 0.3333 0.6667 0.4523 1
O O9 2 0.3333 0.6667 0.6732 1
O O10 2 0.3333 0.6667 0.8975 1
O O11 1 0.0000 0.0000 0.0000 1
] | 3.567 | 0.0 | 0.5898 | 0.0 |
MP | Ba4NaGe3S10Cl | data_[Ba8Na2Ge6S20Cl2]
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
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [9.9726]
_cell_length_b [9.9726]
_cell_length_c [12.3271]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Ba4NaGe3S10Cl]
_chemical_formula_sum '[Ba8 Na2 Ge6 S20 Cl2]'
_cell_volume [1061.7235]
_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 6 0.0898 0.3523 0.6354 1
Ba Ba1 2 0.3333 0.6667 0.9452 1
Na Na2 2 0.0000 0.0000 0.3883 1
Ge Ge3 6 0.1182 0.4475 0.2975 1
S S4 6 0.0607 0.7501 0.8900 1
S S5 6 0.0894 0.4223 0.1223 1
S S6 6 0.1155 0.6620 0.3618 1
S S7 2 0.3333 0.6667 0.6991 1
Cl Cl8 2 0.0000 0.0000 0.1411 1
] | 1.842 | 0.006 | 0.4371 | 0.0101 |
MP | Na2TiSi4H2O13 | data_[Na8Ti4Si16H8O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [8.7870]
_cell_length_b [7.4464]
_cell_length_c [16.5303]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Na2TiSi4H2O13]
_chemical_formula_sum '[Na8 Ti4 Si16 H8 O52]'
_cell_volume [1081.6063]
_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 0.1924 0.1204 0.3975 1
Ti Ti1 4 0.0000 0.5000 0.0000 1
Si Si2 8 0.0598 0.2416 0.6572 1
Si Si3 8 0.1597 0.1225 0.0804 1
H H4 8 0.1819 0.3439 0.2554 1
O O5 8 0.0359 0.2695 0.0512 1
O O6 8 0.0411 0.3850 0.8935 1
O O7 8 0.0504 0.0410 0.6162 1
O O8 8 0.2123 0.3749 0.3113 1
O O9 8 0.2207 0.4417 0.5111 1
O O10 8 0.2412 0.2999 0.6593 1
O O11 4 0.0000 0.2270 0.7500 1
] | 0.347 | 0.118 | 0.1602 | 0.1053 |
MP | K2SrCl4 | data_[K8Sr4Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sr 0.9500 2.0000 1.3200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [9.5270]
_cell_length_b [12.9905]
_cell_length_c [7.9044]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.1960]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [K2SrCl4]
_chemical_formula_sum '[K8 Sr4 Cl16]'
_cell_volume [809.1345]
_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 0.0532 0.2997 0.6092 1
K K1 4 0.1933 0.0564 0.3827 1
Sr Sr2 4 0.2390 0.3799 0.2424 1
Cl Cl3 4 0.0159 0.4968 0.3667 1
Cl Cl4 4 0.1844 0.1884 0.0152 1
Cl Cl5 4 0.3842 0.2530 0.6154 1
Cl Cl6 4 0.4156 0.4376 0.0041 1
] | 5.006 | 0.028 | 0.6734 | 0.0345 |
MP | K2HfO2F5 | data_[K16Hf8O16F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Hf 1.3000 1.5500 0.8500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.6467]
_cell_length_b [13.8761]
_cell_length_c [11.6817]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [K2HfO2F5]
_chemical_formula_sum '[K16 Hf8 O16 F40]'
_cell_volume [1401.6038]
_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 0.0970 0.0976 0.4145 1
K K1 8 0.1661 0.6793 0.7660 1
Hf Hf2 8 0.0955 0.1371 0.0433 1
O O3 8 0.0265 0.5185 0.5534 1
O O4 8 0.1130 0.0359 0.7097 1
F F5 8 0.0606 0.2058 0.8901 1
F F6 8 0.1159 0.6646 0.4001 1
F F7 8 0.1516 0.2276 0.5901 1
F F8 8 0.1821 0.1082 0.1984 1
F F9 8 0.2009 0.5915 0.9763 1
] | 0.125 | 0.264 | 0.0763 | 0.1907 |
MP | CaCO3 | data_[Ca2C2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.8300]
_cell_length_b [5.1230]
_cell_length_c [6.6413]
_cell_angle_alpha [95.2113]
_cell_angle_beta [105.6856]
_cell_angle_gamma [90.6013]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaCO3]
_chemical_formula_sum '[Ca2 C2 O6]'
_cell_volume [124.8546]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.3914 0.6854 0.7423 1
C C1 2 0.0154 0.7933 0.2457 1
O O2 2 0.1194 0.0376 0.2818 1
O O3 2 0.1928 0.6176 0.3611 1
O O4 2 0.2764 0.2852 0.8980 1
] | 4.857 | 0.007 | 0.6659 | 0.0115 |
MP | LuBiO3 | data_[Lu6Bi6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.8933]
_cell_length_b [5.8933]
_cell_length_c [15.2197]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [LuBiO3]
_chemical_formula_sum '[Lu6 Bi6 O18]'
_cell_volume [457.7797]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 6 0.0000 0.0000 0.1452 1
Bi Bi1 6 0.0000 0.0000 0.3588 1
O O2 18 0.0316 0.2989 0.7521 1
] | 2.302 | 0.059 | 0.4867 | 0.0618 |
MP | LiSbS2 | data_[Li4Sb4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.9062]
_cell_length_b [7.8909]
_cell_length_c [6.7670]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.6269]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiSbS2]
_chemical_formula_sum '[Li4 Sb4 S8]'
_cell_volume [343.1532]
_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 0.1301 0.2500 1
Sb Sb1 4 0.0000 0.3902 0.7500 1
S S2 8 0.2391 0.3978 0.2547 1
] | 0.091 | 0.0 | 0.0599 | 0.0 |
MP | Cu2H10C6S3N4 | data_[Cu8H40C24S12N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
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 [5.8280]
_cell_length_b [30.5992]
_cell_length_c [7.6373]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.6020]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cu2H10C6S3N4]
_chemical_formula_sum '[Cu8 H40 C24 S12 N16]'
_cell_volume [1257.3688]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.1797 0.2138 0.4883 1
Cu Cu1 4 0.4254 0.5402 0.0833 1
H H2 4 0.1768 0.6543 0.4960 1
H H3 4 0.2003 0.5977 0.5696 1
H H4 4 0.2298 0.0924 0.8054 1
H H5 4 0.2525 0.0743 0.0366 1
H H6 4 0.2758 0.1695 0.9106 1
H H7 4 0.2906 0.1515 0.1400 1
H H8 4 0.3546 0.6093 0.3264 1
H H9 4 0.4186 0.6372 0.7136 1
H H10 4 0.4626 0.0532 0.9387 1
H H11 4 0.4653 0.6844 0.3778 1
C C12 4 0.0187 0.5107 0.2154 1
C C13 4 0.2272 0.1130 0.4393 1
C C14 4 0.2684 0.7365 0.8931 1
C C15 4 0.3029 0.6276 0.5682 1
C C16 4 0.3557 0.0819 0.9472 1
C C17 4 0.3976 0.1590 0.0534 1
S S18 4 0.0115 0.1446 0.4611 1
S S19 4 0.0140 0.2440 0.1627 1
S S20 4 0.2242 0.5126 0.7645 1
N N21 4 0.1927 0.5272 0.1979 1
N N22 4 0.3826 0.0898 0.4263 1
N N23 4 0.4681 0.6186 0.4634 1
N N24 4 0.4729 0.7232 0.9337 1
] | 2.753 | 0.178 | 0.528 | 0.1432 |
MP | Fe2S3(NO6)2 | data_[Fe8S12N8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [9.8933]
_cell_length_b [9.8933]
_cell_length_c [9.8933]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Fe2S3(NO6)2]
_chemical_formula_sum '[Fe8 S12 N8 O48]'
_cell_volume [968.3450]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.1021 0.8979 0.3979 1
Fe Fe1 4 0.1635 0.6635 0.8365 1
S S2 12 0.0184 0.2146 0.3761 1
N N3 4 0.0462 0.0462 0.0462 1
N N4 4 0.1855 0.3145 0.6855 1
O O5 12 0.0027 0.5588 0.7662 1
O O6 12 0.0103 0.0699 0.3332 1
O O7 12 0.0410 0.8014 0.2289 1
O O8 12 0.1012 0.8382 0.7512 1
] | 1.767 | 0.584 | 0.4281 | 0.3271 |
MP | Na3TbBr6 | data_[Na6Tb2Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Tb 1.1000 1.7500 0.9815
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3823]
_cell_length_b [7.7398]
_cell_length_c [13.1694]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.3317]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na3TbBr6]
_chemical_formula_sum '[Na6 Tb2 Br12]'
_cell_volume [628.6877]
_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 4 0.2718 0.5663 0.2583 1
Na Na1 2 0.5000 0.0000 0.5000 1
Tb Tb2 2 0.0000 0.0000 0.0000 1
Br Br3 4 0.1009 0.5714 0.7376 1
Br Br4 4 0.2440 0.1924 0.5786 1
Br Br5 4 0.3819 0.6782 0.5656 1
] | 4.447 | 0.0 | 0.6439 | 0.0 |
MP | BaSrMg30O32 | data_[Ba1Sr1Mg30O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
Mg 1.3100 1.5000 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.7371]
_cell_length_b [8.7371]
_cell_length_c [8.7178]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [BaSrMg30O32]
_chemical_formula_sum '[Ba1 Sr1 Mg30 O32]'
_cell_volume [665.4891]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.5000 0.5000 0.0000 1
Sr Sr1 1 0.0000 0.0000 0.0000 1
Mg Mg2 8 0.0000 0.2549 0.2556 1
Mg Mg3 8 0.2427 0.5000 0.2577 1
Mg Mg4 4 0.2478 0.2478 0.0000 1
Mg Mg5 4 0.2498 0.2498 0.5000 1
Mg Mg6 2 0.0000 0.5000 0.0000 1
Mg Mg7 2 0.0000 0.5000 0.5000 1
Mg Mg8 1 0.0000 0.0000 0.5000 1
Mg Mg9 1 0.5000 0.5000 0.5000 1
O O10 8 0.2503 0.2503 0.2495 1
O O11 4 0.0000 0.2525 0.5000 1
O O12 4 0.0000 0.2661 0.0000 1
O O13 4 0.0000 0.5000 0.2592 1
O O14 4 0.2233 0.5000 0.0000 1
O O15 4 0.2449 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2702 1
O O17 2 0.5000 0.5000 0.2789 1
] | 3.564 | 0.113 | 0.5896 | 0.1019 |
MP | PrTl(MoO4)2 | data_[Pr2Tl2Mo4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Tl 1.6200 1.9000 1.3325
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nnc]
_cell_length_a [6.4151]
_cell_length_b [6.4151]
_cell_length_c [9.7643]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [126]
_chemical_formula_structural [PrTl(MoO4)2]
_chemical_formula_sum '[Pr2 Tl2 Mo4 O16]'
_cell_volume [401.8340]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 2 0.0000 0.0000 0.0000 1
Tl Tl1 2 0.0000 0.0000 0.5000 1
Mo Mo2 4 0.0000 0.5000 0.2500 1
O O3 16 0.1147 0.3072 0.8604 1
] | 3.586 | 0.006 | 0.5911 | 0.0101 |
MP | Na7Sr2Fe7F32 | data_[Na56Sr16Fe56F256]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sr 0.9500 2.0000 1.3200
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [10.5654]
_cell_length_b [11.0112]
_cell_length_c [45.5467]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Na7Sr2Fe7F32]
_chemical_formula_sum '[Na56 Sr16 Fe56 F256]'
_cell_volume [5298.7725]
_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 32 0.0026 0.2486 0.3086 1
Na Na1 16 0.0000 0.0000 0.2543 1
Na Na2 8 0.0000 0.0000 0.0000 1
Sr Sr3 16 0.0000 0.0000 0.1322 1
Fe Fe4 32 0.0139 0.2362 0.0573 1
Fe Fe5 16 0.1250 0.1250 0.6250 1
Fe Fe6 8 0.0000 0.0000 0.5000 1
F F7 32 0.0117 0.2340 0.3637 1
F F8 32 0.0178 0.1286 0.5296 1
F F9 32 0.0575 0.1202 0.0877 1
F F10 32 0.1043 0.0877 0.8240 1
F F11 32 0.1134 0.3230 0.9165 1
F F12 32 0.1228 0.1523 0.0297 1
F F13 32 0.1236 0.1013 0.2900 1
F F14 16 0.0000 0.0000 0.3831 1
F F15 16 0.0687 0.2500 0.7500 1
] | 3.196 | 0.014 | 0.5633 | 0.0199 |
MP | NiSeO4 | data_[Ni4Se4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [Cmcm]
_cell_length_a [5.4757]
_cell_length_b [8.2742]
_cell_length_c [6.3778]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [NiSeO4]
_chemical_formula_sum '[Ni4 Se4 O16]'
_cell_volume [288.9597]
_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 0.0000 0.0000 0.0000 1
Se Se1 4 0.0000 0.3484 0.2500 1
O O2 8 0.0000 0.2420 0.0292 1
O O3 8 0.2499 0.0244 0.7500 1
] | 2.171 | 0.0 | 0.4734 | 0.0 |
MP | K3Nb6SBr17 | data_[K12Nb24S4Br68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nb 1.6000 1.4500 0.8200
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.7503]
_cell_length_b [19.1501]
_cell_length_c [9.5582]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0418]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K3Nb6SBr17]
_chemical_formula_sum '[K12 Nb24 S4 Br68]'
_cell_volume [3248.4796]
_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 0.2270 0.0506 0.1569 1
K K1 4 0.0000 0.4607 0.2500 1
Nb Nb2 8 0.0161 0.1803 0.5188 1
Nb Nb3 8 0.0713 0.3129 0.6429 1
Nb Nb4 8 0.1250 0.1772 0.7617 1
S S5 4 0.0000 0.2228 0.7500 1
Br Br6 8 0.0591 0.0675 0.8896 1
Br Br7 8 0.0641 0.3771 0.8958 1
Br Br8 8 0.0793 0.2817 0.3793 1
Br Br9 8 0.1259 0.2250 0.0266 1
Br Br10 8 0.1267 0.4408 0.5606 1
Br Br11 8 0.1441 0.1114 0.5222 1
Br Br12 8 0.2133 0.2789 0.6834 1
Br Br13 8 0.2455 0.3922 0.1654 1
Br Br14 4 0.0000 0.1179 0.2500 1
] | 0.58 | 0.005 | 0.2258 | 0.0088 |
MP | Zn(H3C)2 | data_[Zn4H24C8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6532]
_cell_length_b [7.6933]
_cell_length_c [8.3205]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.8500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Zn(H3C)2]
_chemical_formula_sum '[Zn4 H24 C8]'
_cell_volume [411.5610]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.2483 0.6117 0.7545 1
H H1 4 0.0543 0.1768 0.1608 1
H H2 4 0.0925 0.5127 0.3098 1
H H3 4 0.1242 0.1136 0.3944 1
H H4 4 0.3545 0.5889 0.2070 1
H H5 4 0.4355 0.1903 0.0845 1
H H6 4 0.4951 0.2455 0.8148 1
C C7 4 0.0643 0.0658 0.2490 1
C C8 4 0.4373 0.7125 0.2665 1
] | 4.157 | 0.157 | 0.6272 | 0.1305 |
MP | AlAs | data_[Al8As8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [7.0225]
_cell_length_b [7.0225]
_cell_length_c [7.0225]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [AlAs]
_chemical_formula_sum '[Al8 As8]'
_cell_volume [346.3226]
_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
[
Al Al0 8 0.1585 0.6585 0.8415 1
As As1 8 0.1412 0.1412 0.1412 1
] | 1.19 | 0.15 | 0.3474 | 0.1261 |
MP | Cu2Se | data_[Cu96Se48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [15.6542]
_cell_length_b [12.6345]
_cell_length_c [13.8121]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.9235]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cu2Se]
_chemical_formula_sum '[Cu96 Se48]'
_cell_volume [2456.9320]
_cell_formula_units_Z [48]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.0030 0.5826 0.2797 1
Cu Cu1 4 0.0226 0.2159 0.7709 1
Cu Cu2 4 0.0527 0.6688 0.9951 1
Cu Cu3 4 0.0808 0.6300 0.5151 1
Cu Cu4 4 0.1090 0.0589 0.9247 1
Cu Cu5 4 0.1123 0.1025 0.4515 1
Cu Cu6 4 0.1217 0.1136 0.6595 1
Cu Cu7 4 0.1376 0.7317 0.2137 1
Cu Cu8 4 0.1855 0.5541 0.3247 1
Cu Cu9 4 0.2028 0.5456 0.8280 1
Cu Cu10 4 0.2171 0.1989 0.1388 1
Cu Cu11 4 0.2288 0.7382 0.0798 1
Cu Cu12 4 0.2773 0.0674 0.6127 1
Cu Cu13 4 0.2794 0.2490 0.8565 1
Cu Cu14 4 0.2853 0.7093 0.4252 1
Cu Cu15 4 0.3282 0.0420 0.1472 1
Cu Cu16 4 0.3569 0.6068 0.0434 1
Cu Cu17 4 0.3596 0.2495 0.0768 1
Cu Cu18 4 0.3671 0.5922 0.3060 1
Cu Cu19 4 0.4001 0.5737 0.8387 1
Cu Cu20 4 0.4253 0.1395 0.9385 1
Cu Cu21 4 0.4428 0.1510 0.4394 1
Cu Cu22 4 0.4745 0.7092 0.2485 1
Cu Cu23 4 0.4920 0.5922 0.7166 1
Se Se24 4 0.0539 0.5619 0.1412 1
Se Se25 4 0.0561 0.2102 0.1323 1
Se Se26 4 0.0586 0.5896 0.6719 1
Se Se27 4 0.1875 0.2348 0.9572 1
Se Se28 4 0.1889 0.5731 0.9871 1
Se Se29 4 0.2258 0.5798 0.5121 1
Se Se30 4 0.2873 0.0732 0.7889 1
Se Se31 4 0.2952 0.0816 0.2932 1
Se Se32 4 0.3072 0.7326 0.7733 1
Se Se33 4 0.4300 0.0704 0.5919 1
Se Se34 4 0.4457 0.7289 0.5763 1
Se Se35 4 0.4609 0.0807 0.1143 1
] | 0.052 | 0.083 | 0.0389 | 0.0805 |
MP | K2Cr2O7 | data_[K8Cr8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.5904]
_cell_length_b [7.6462]
_cell_length_c [13.6644]
_cell_angle_alpha [95.2170]
_cell_angle_beta [97.4982]
_cell_angle_gamma [90.9292]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K2Cr2O7]
_chemical_formula_sum '[K8 Cr8 O28]'
_cell_volume [782.7009]
_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 2 0.1057 0.6645 0.6387 1
K K1 2 0.2544 0.7586 0.3489 1
K K2 2 0.3107 0.3479 0.1364 1
K K3 2 0.3391 0.0857 0.8405 1
Cr Cr4 2 0.1826 0.5783 0.8867 1
Cr Cr5 2 0.1882 0.8468 0.0831 1
Cr Cr6 2 0.2064 0.1903 0.5865 1
Cr Cr7 2 0.4054 0.2280 0.3929 1
O O8 2 0.0221 0.4953 0.8031 1
O O9 2 0.0381 0.9316 0.1463 1
O O10 2 0.0415 0.3215 0.5589 1
O O11 2 0.0806 0.7087 0.9778 1
O O12 2 0.1342 0.0252 0.6396 1
O O13 2 0.2823 0.3858 0.3503 1
O O14 2 0.2898 0.1099 0.4743 1
O O15 2 0.2970 0.4234 0.9375 1
O O16 2 0.3072 0.0024 0.0456 1
O O17 2 0.3135 0.7043 0.8345 1
O O18 2 0.3214 0.7262 0.1517 1
O O19 2 0.3626 0.2986 0.6620 1
O O20 2 0.4060 0.6927 0.5477 1
O O21 2 0.4391 0.0875 0.3001 1
] | 2.71 | 0.001 | 0.5243 | 0.0024 |
MP | Ca7Mg(Co2O5)4 | data_[Ca28Mg4Co32O80]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [10.6830]
_cell_length_b [11.1126]
_cell_length_c [16.5385]
_cell_angle_alpha [109.5462]
_cell_angle_beta [108.2716]
_cell_angle_gamma [90.0831]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca7Mg(Co2O5)4]
_chemical_formula_sum '[Ca28 Mg4 Co32 O80]'
_cell_volume [1744.4917]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0537 0.7971 0.1116 1
Ca Ca1 1 0.0543 0.2954 0.6104 1
Ca Ca2 1 0.0547 0.2904 0.1067 1
Ca Ca3 1 0.0558 0.7964 0.6099 1
Ca Ca4 1 0.1949 0.4383 0.3930 1
Ca Ca5 1 0.2011 0.9334 0.3954 1
Ca Ca6 1 0.3009 0.0612 0.1068 1
Ca Ca7 1 0.3022 0.5656 0.6059 1
Ca Ca8 1 0.3051 0.0613 0.6087 1
Ca Ca9 1 0.3087 0.5609 0.1055 1
Ca Ca10 1 0.4430 0.2123 0.8890 1
Ca Ca11 1 0.4450 0.7046 0.3950 1
Ca Ca12 1 0.4465 0.7050 0.8887 1
Ca Ca13 1 0.4516 0.2079 0.3942 1
Ca Ca14 1 0.5522 0.2963 0.1134 1
Ca Ca15 1 0.5588 0.7954 0.6093 1
Ca Ca16 1 0.5594 0.7931 0.1093 1
Ca Ca17 1 0.5602 0.2882 0.6078 1
Ca Ca18 1 0.6943 0.4391 0.8894 1
Ca Ca19 1 0.7005 0.4400 0.3975 1
Ca Ca20 1 0.7009 0.9382 0.3958 1
Ca Ca21 1 0.8023 0.5711 0.1103 1
Ca Ca22 1 0.8026 0.0644 0.1079 1
Ca Ca23 1 0.8047 0.5671 0.6072 1
Ca Ca24 1 0.8088 0.0635 0.6092 1
Ca Ca25 1 0.9401 0.7062 0.8869 1
Ca Ca26 1 0.9471 0.2126 0.3957 1
Ca Ca27 1 0.9480 0.7074 0.3961 1
Mg Mg28 1 0.1527 0.4147 0.8767 1
Mg Mg29 1 0.1716 0.9241 0.8825 1
Mg Mg30 1 0.6630 0.9160 0.8830 1
Mg Mg31 1 0.9101 0.2134 0.8810 1
Co Co32 1 0.0014 0.9973 0.9909 1
Co Co33 1 0.0052 0.9997 0.5004 1
Co Co34 1 0.0060 0.5029 0.5031 1
Co Co35 1 0.0066 0.5003 0.9994 1
Co Co36 1 0.1025 0.0993 0.7542 1
Co Co37 1 0.1098 0.0967 0.2509 1
Co Co38 1 0.1110 0.5956 0.2509 1
Co Co39 1 0.1111 0.5972 0.7518 1
Co Co40 1 0.2535 0.2457 0.9919 1
Co Co41 1 0.2538 0.7499 0.5028 1
Co Co42 1 0.2552 0.7442 0.9936 1
Co Co43 1 0.2553 0.2511 0.5023 1
Co Co44 1 0.3518 0.9067 0.7509 1
Co Co45 1 0.3538 0.4059 0.7525 1
Co Co46 1 0.3597 0.9048 0.2512 1
Co Co47 1 0.3601 0.4051 0.2535 1
Co Co48 1 0.5026 0.9975 0.9951 1
Co Co49 1 0.5041 0.4981 0.9963 1
Co Co50 1 0.5052 0.5006 0.5021 1
Co Co51 1 0.5071 0.9968 0.5001 1
Co Co52 1 0.6043 0.5946 0.7458 1
Co Co53 1 0.6096 0.0897 0.7519 1
Co Co54 1 0.6110 0.0967 0.2523 1
Co Co55 1 0.6119 0.5967 0.2554 1
Co Co56 1 0.7547 0.7524 0.5015 1
Co Co57 1 0.7549 0.2477 0.9970 1
Co Co58 1 0.7565 0.2511 0.4997 1
Co Co59 1 0.7568 0.7517 0.9965 1
Co Co60 1 0.8550 0.9116 0.7540 1
Co Co61 1 0.8583 0.4013 0.7457 1
Co Co62 1 0.8613 0.4068 0.2522 1
Co Co63 1 0.8640 0.9114 0.2559 1
O O64 1 0.0705 0.0965 0.6382 1
O O65 1 0.0810 0.6002 0.6381 1
O O66 1 0.0863 0.1017 0.1382 1
O O67 1 0.0958 0.6072 0.1401 1
O O68 1 0.1164 0.6198 0.4837 1
O O69 1 0.1212 0.5890 0.9676 1
O O70 1 0.1247 0.1214 0.4887 1
O O71 1 0.1257 0.0985 0.9771 1
O O72 1 0.1347 0.3863 0.5178 1
O O73 1 0.1372 0.8646 0.0104 1
O O74 1 0.1378 0.8846 0.5200 1
O O75 1 0.1402 0.3656 0.0098 1
O O76 1 0.1756 0.4385 0.7638 1
O O77 1 0.1766 0.9421 0.7639 1
O O78 1 0.1768 0.4335 0.2491 1
O O79 1 0.1782 0.9351 0.2519 1
O O80 1 0.1953 0.7115 0.3647 1
O O81 1 0.1988 0.2150 0.3615 1
O O82 1 0.2045 0.2321 0.8529 1
O O83 1 0.2045 0.7313 0.8545 1
O O84 1 0.3171 0.7882 0.6374 1
O O85 1 0.3246 0.2840 0.6415 1
O O86 1 0.3374 0.7840 0.1414 1
O O87 1 0.3413 0.2819 0.1449 1
O O88 1 0.3636 0.1169 0.9779 1
O O89 1 0.3665 0.6113 0.4855 1
O O90 1 0.3733 0.6244 0.9862 1
O O91 1 0.3767 0.1106 0.4889 1
O O92 1 0.3853 0.8765 0.5184 1
O O93 1 0.3885 0.3792 0.5170 1
O O94 1 0.3922 0.3819 0.0167 1
O O95 1 0.3934 0.8909 0.0145 1
O O96 1 0.4248 0.5640 0.7478 1
O O97 1 0.4282 0.0642 0.7510 1
O O98 1 0.4289 0.5647 0.2509 1
O O99 1 0.4290 0.0655 0.2502 1
O O100 1 0.4444 0.8971 0.3631 1
O O101 1 0.4459 0.4033 0.3678 1
O O102 1 0.4599 0.8859 0.8529 1
O O103 1 0.4634 0.3943 0.8559 1
O O104 1 0.5747 0.5996 0.6328 1
O O105 1 0.5874 0.0962 0.6404 1
O O106 1 0.5937 0.1079 0.1421 1
O O107 1 0.5955 0.6094 0.1471 1
O O108 1 0.6175 0.6222 0.4846 1
O O109 1 0.6209 0.1023 0.9749 1
O O110 1 0.6260 0.1241 0.4851 1
O O111 1 0.6275 0.6226 0.9876 1
O O112 1 0.6396 0.3849 0.5206 1
O O113 1 0.6400 0.8852 0.5181 1
O O114 1 0.6412 0.3710 0.0129 1
O O115 1 0.6413 0.8779 0.0107 1
O O116 1 0.6776 0.9332 0.7654 1
O O117 1 0.6806 0.4343 0.2526 1
O O118 1 0.6806 0.9358 0.2518 1
O O119 1 0.6814 0.4383 0.7489 1
O O120 1 0.6950 0.7241 0.8504 1
O O121 1 0.6955 0.2161 0.3652 1
O O122 1 0.6995 0.7149 0.3684 1
O O123 1 0.7066 0.2203 0.8539 1
O O124 1 0.8204 0.7952 0.6389 1
O O125 1 0.8291 0.2838 0.6337 1
O O126 1 0.8433 0.2844 0.1420 1
O O127 1 0.8491 0.7915 0.1476 1
O O128 1 0.8699 0.6183 0.4890 1
O O129 1 0.8728 0.1159 0.4821 1
O O130 1 0.8746 0.6235 0.9827 1
O O131 1 0.8775 0.1314 0.9752 1
O O132 1 0.8847 0.8908 0.0059 1
O O133 1 0.8889 0.8859 0.5199 1
O O134 1 0.8899 0.3881 0.5205 1
O O135 1 0.8919 0.3913 0.0121 1
O O136 1 0.9235 0.0799 0.7642 1
O O137 1 0.9284 0.0708 0.2519 1
O O138 1 0.9293 0.5671 0.2500 1
O O139 1 0.9300 0.5628 0.7496 1
O O140 1 0.9442 0.4052 0.3664 1
O O141 1 0.9490 0.3723 0.8505 1
O O142 1 0.9503 0.9043 0.3688 1
O O143 1 0.9682 0.8855 0.8520 1
] | 0.005 | 0.074 | 0.0061 | 0.0737 |
MP | SmHoO3 | data_[Sm4Ho4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Ho 1.2300 1.7500 1.0410
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.0241]
_cell_length_b [8.4469]
_cell_length_c [5.7651]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SmHoO3]
_chemical_formula_sum '[Sm4 Ho4 O12]'
_cell_volume [293.3595]
_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 0.0522 0.2500 0.9850 1
Ho Ho1 4 0.0000 0.0000 0.5000 1
O O2 8 0.1867 0.5730 0.1834 1
O O3 4 0.0715 0.7500 0.6394 1
] | 4.595 | 0.067 | 0.652 | 0.0682 |
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