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 | RbF | data_[Rb4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.7389]
_cell_length_b [5.7389]
_cell_length_c [5.7389]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [RbF]
_chemical_formula_sum '[Rb4 F4]'
_cell_volume [189.0125]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.0000 0.0000 1
F F1 4 0.0000 0.0000 0.5000 1
] | 5.524 | 0.0 | 0.6982 | 0.0 |
MP | Ag2Mo2O7 | data_[Ag4Mo4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.1729]
_cell_length_b [7.7471]
_cell_length_c [7.7607]
_cell_angle_alpha [111.6637]
_cell_angle_beta [110.3708]
_cell_angle_gamma [93.0897]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ag2Mo2O7]
_chemical_formula_sum '[Ag4 Mo4 O14]'
_cell_volume [316.1792]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 2 0.2366 0.7354 0.2402 1
Ag Ag1 2 0.2413 0.0527 0.7436 1
Mo Mo2 2 0.2280 0.5410 0.7223 1
Mo Mo3 2 0.3327 0.2511 0.3211 1
O O4 2 0.0815 0.3957 0.3800 1
O O5 2 0.1242 0.3279 0.7348 1
O O6 2 0.1855 0.1657 0.0594 1
O O7 2 0.2542 0.0649 0.3848 1
O O8 2 0.3493 0.7030 0.9791 1
O O9 2 0.3546 0.7708 0.6504 1
O O10 2 0.4969 0.4659 0.6587 1
] | 1.901 | 0.0 | 0.444 | 0.0 |
MP | TmHO2 | data_[Tm4H4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
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 [5.8872]
_cell_length_b [5.4344]
_cell_length_c [5.8934]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4935]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TmHO2]
_chemical_formula_sum '[Tm4 H4 O8]'
_cell_volume [178.8129]
_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
[
Tm Tm0 4 0.2344 0.0157 0.2464 1
H H1 4 0.2780 0.5287 0.2307 1
O O2 4 0.1333 0.1360 0.8717 1
O O3 4 0.3655 0.6342 0.1413 1
] | 4.811 | 0.011 | 0.6635 | 0.0164 |
MP | CsMgH3 | data_[Cs6Mg6H18]
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
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [6.1576]
_cell_length_b [10.0195]
_cell_length_c [8.6112]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [CsMgH3]
_chemical_formula_sum '[Cs6 Mg6 H18]'
_cell_volume [531.2751]
_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
[
Cs Cs0 4 0.0000 0.2208 0.6661 1
Cs Cs1 2 0.0000 0.0000 0.1818 1
Mg Mg2 4 0.0000 0.3605 0.0734 1
Mg Mg3 2 0.0000 0.5000 0.3648 1
H H4 4 0.0000 0.3015 0.2916 1
H H5 4 0.2007 0.5000 0.1668 1
H H6 4 0.2355 0.5000 0.5020 1
H H7 4 0.2500 0.2500 0.0000 1
H H8 2 0.0000 0.5000 0.9065 1
] | 2.954 | 0.0 | 0.5446 | 0.0 |
MP | BaH2(CO3)2 | data_[Ba1H2C2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.4699]
_cell_length_b [4.5033]
_cell_length_c [12.4298]
_cell_angle_alpha [88.8972]
_cell_angle_beta [84.3179]
_cell_angle_gamma [89.2532]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BaH2(CO3)2]
_chemical_formula_sum '[Ba1 H2 C2 O6]'
_cell_volume [248.9131]
_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 0.9363 0.9743 0.9953 1
H H1 1 0.1824 0.5022 0.1753 1
H H2 1 0.5030 0.6463 0.8286 1
C C3 1 0.3146 0.7075 0.3951 1
C C4 1 0.7004 0.2917 0.6058 1
O O5 1 0.0518 0.4625 0.1188 1
O O6 1 0.1159 0.4908 0.8808 1
O O7 1 0.3888 0.1341 0.1154 1
O O8 1 0.4226 0.6942 0.3079 1
O O9 1 0.4536 0.8043 0.8804 1
O O10 1 0.7207 0.3021 0.6966 1
] | 0.139 | 1.203 | 0.0826 | 0.5042 |
MP | Si3(Cl4O)2 | data_[Si12Cl32O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.4000]
_cell_length_b [21.1051]
_cell_length_c [6.6546]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Si3(Cl4O)2]
_chemical_formula_sum '[Si12 Cl32 O8]'
_cell_volume [1601.0816]
_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
[
Si Si0 8 0.0876 0.6168 0.8900 1
Si Si1 4 0.2026 0.7500 0.9779 1
Cl Cl2 8 0.0642 0.5844 0.6058 1
Cl Cl3 8 0.0691 0.1195 0.9644 1
Cl Cl4 8 0.1994 0.5585 0.0402 1
Cl Cl5 4 0.1230 0.2500 0.4169 1
Cl Cl6 4 0.1784 0.7500 0.2808 1
O O7 8 0.1424 0.6879 0.8770 1
] | 5.581 | 0.009 | 0.7008 | 0.014 |
MP | V2Cu3O8 | data_[V4Cu6O16]
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 [P2_1/c]
_cell_length_a [6.2915]
_cell_length_b [8.0395]
_cell_length_c [6.6581]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9154]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [V2Cu3O8]
_chemical_formula_sum '[V4 Cu6 O16]'
_cell_volume [318.5849]
_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 4 0.2512 0.1160 0.6477 1
Cu Cu1 4 0.2644 0.7415 0.8926 1
Cu Cu2 2 0.0000 0.0000 0.0000 1
O O3 4 0.0232 0.2356 0.0505 1
O O4 4 0.2281 0.5134 0.3580 1
O O5 4 0.2474 0.5066 0.9370 1
O O6 4 0.4964 0.7233 0.7661 1
] | 0.053 | 0.027 | 0.0394 | 0.0335 |
MP | NaLi3GeO4 | data_[Na16Li48Ge16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
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 [11.2057]
_cell_length_b [11.2057]
_cell_length_c [12.9600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [NaLi3GeO4]
_chemical_formula_sum '[Na16 Li48 Ge16 O64]'
_cell_volume [1627.3565]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 16 0.2251 0.2372 0.2190 1
Li Li1 16 0.0058 0.1417 0.3055 1
Li Li2 16 0.0211 0.1567 0.5688 1
Li Li3 16 0.0287 0.1621 0.0615 1
Ge Ge4 16 0.0343 0.1771 0.8187 1
O O5 16 0.0505 0.3491 0.5451 1
O O6 16 0.0595 0.3284 0.3206 1
O O7 16 0.0811 0.3292 0.8087 1
O O8 16 0.0885 0.3343 0.0747 1
] | 3.777 | 0.0 | 0.6037 | 0.0 |
MP | Li2V(CO3)2 | data_[Li6V3C6O18]
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
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [4.8384]
_cell_length_b [4.8384]
_cell_length_c [16.6037]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Li2V(CO3)2]
_chemical_formula_sum '[Li6 V3 C6 O18]'
_cell_volume [336.6133]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 6 0.0000 0.0000 0.2147 1
V V1 3 0.0000 0.0000 0.0000 1
C C2 6 0.0000 0.0000 0.4122 1
O O3 18 0.0162 0.2769 0.5873 1
] | 2.437 | 0.05 | 0.4997 | 0.0544 |
MP | Rb4CdCl6 | data_[Rb24Cd6Cl36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cd 1.6900 1.5500 1.0900
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [12.7172]
_cell_length_b [12.7172]
_cell_length_c [15.8104]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Rb4CdCl6]
_chemical_formula_sum '[Rb24 Cd6 Cl36]'
_cell_volume [2214.3941]
_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
[
Rb Rb0 18 0.0000 0.3764 0.2500 1
Rb Rb1 6 0.0000 0.0000 0.2500 1
Cd Cd2 6 0.0000 0.0000 0.0000 1
Cl Cl3 36 0.0301 0.1864 0.4013 1
] | 3.934 | 0.0 | 0.6137 | 0.0 |
MP | SiCl2O | data_[Si6Cl12O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7940]
_cell_length_b [9.1311]
_cell_length_c [11.8044]
_cell_angle_alpha [78.0453]
_cell_angle_beta [77.7815]
_cell_angle_gamma [73.3658]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SiCl2O]
_chemical_formula_sum '[Si6 Cl12 O6]'
_cell_volume [677.3138]
_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
[
Si Si0 2 0.4521 0.1756 0.7107 1
Si Si1 2 0.4853 0.2731 0.9323 1
Si Si2 2 0.4904 0.4961 0.7065 1
Cl Cl3 2 0.1762 0.1453 0.6935 1
Cl Cl4 2 0.2357 0.3001 0.0622 1
Cl Cl5 2 0.2384 0.4481 0.3697 1
Cl Cl6 2 0.2485 0.6826 0.6781 1
Cl Cl7 2 0.2491 0.8110 0.9976 1
Cl Cl8 2 0.3122 0.9812 0.3692 1
O O9 2 0.4684 0.3518 0.6510 1
O O10 2 0.4691 0.1532 0.8503 1
O O11 2 0.4883 0.4403 0.8482 1
] | 5.565 | 0.03 | 0.7 | 0.0364 |
MP | Cs2Sb2Pt | data_[Cs8Sb8Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sb 2.0500 1.4500 0.8300
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [7.8962]
_cell_length_b [14.9820]
_cell_length_c [7.1575]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Cs2Sb2Pt]
_chemical_formula_sum '[Cs8 Sb8 Pt4]'
_cell_volume [846.7452]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.1985 0.7500 1
Cs Cs1 4 0.0000 0.4021 0.2500 1
Sb Sb2 8 0.1799 0.0949 0.2500 1
Pt Pt3 4 0.0000 0.0000 0.0000 1
] | 0.741 | 0.0 | 0.2634 | 0.0 |
MP | LiCoBO3 | data_[Li4Co4B4O12]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.3849]
_cell_length_b [3.1165]
_cell_length_c [9.1571]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiCoBO3]
_chemical_formula_sum '[Li4 Co4 B4 O12]'
_cell_volume [267.8242]
_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 0.1969 0.2500 0.8654 1
Co Co1 4 0.0619 0.2500 0.2979 1
B B2 4 0.2112 0.2500 0.6032 1
O O3 4 0.0807 0.2500 0.6784 1
O O4 4 0.1663 0.7500 0.1883 1
O O5 4 0.2197 0.2500 0.4536 1
] | 2.73 | 0.199 | 0.526 | 0.1555 |
MP | Hg(AsO3)2 | data_[Hg1As2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-31m]
_cell_length_a [4.9560]
_cell_length_b [4.9560]
_cell_length_c [5.1142]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [162]
_chemical_formula_structural [Hg(AsO3)2]
_chemical_formula_sum '[Hg1 As2 O6]'
_cell_volume [108.7870]
_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
[
Hg Hg0 1 0.0000 0.0000 0.0000 1
As As1 2 0.3333 0.6667 0.5000 1
O O2 6 0.0000 0.3799 0.2956 1
] | 0.708 | 0.0 | 0.2561 | 0.0 |
MP | CeSe2 | data_[Ce4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.5392]
_cell_length_b [4.2925]
_cell_length_c [9.1105]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CeSe2]
_chemical_formula_sum '[Ce4 Se8]'
_cell_volume [294.8372]
_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
[
Ce Ce0 4 0.2470 0.7500 0.6306 1
Se Se1 4 0.0369 0.7500 0.3332 1
Se Se2 4 0.1380 0.7500 0.9366 1
] | 0.045 | 0.031 | 0.0347 | 0.0374 |
MP | Li4Mn3WO8 | data_[Li12Mn9W3O24]
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
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.2923]
_cell_length_b [6.2923]
_cell_length_c [14.6833]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li4Mn3WO8]
_chemical_formula_sum '[Li12 Mn9 W3 O24]'
_cell_volume [503.4668]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 9 0.0000 0.5000 0.5000 1
Li Li1 3 -0.0000 -0.0000 0.5000 1
Mn Mn2 9 0.0000 0.5000 0.0000 1
W W3 3 -0.0000 -0.0000 0.0000 1
O O4 18 0.0383 0.5192 0.7455 1
O O5 6 0.0000 0.0000 0.2604 1
] | 1.252 | 0.113 | 0.3573 | 0.1019 |
MP | Li2V3CoO8 | data_[Li8V12Co4O32]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [10.2927]
_cell_length_b [5.9294]
_cell_length_c [10.2759]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3182]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li2V3CoO8]
_chemical_formula_sum '[Li8 V12 Co4 O32]'
_cell_volume [591.8234]
_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 0.0011 0.2457 0.7504 1
Li Li1 4 0.4305 0.2449 0.5595 1
V V2 4 0.2492 0.2452 0.0031 1
V V3 4 0.2502 0.0141 0.2525 1
V V4 4 0.2529 0.4942 0.7457 1
Co Co5 4 0.0689 0.2508 0.4397 1
O O6 4 0.1368 0.2571 0.1295 1
O O7 4 0.1390 0.0169 0.8751 1
O O8 4 0.1419 0.2355 0.6424 1
O O9 4 0.1458 0.4798 0.8742 1
O O10 4 0.3552 0.4932 0.1320 1
O O11 4 0.3555 0.2406 0.3550 1
O O12 4 0.3562 0.0334 0.1184 1
O O13 4 0.3619 0.2437 0.8700 1
] | 1.578 | 0.107 | 0.4042 | 0.0978 |
MP | NaLaSiO4 | data_[Na4La4Si4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
La 1.1000 1.9500 1.1720
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.1463]
_cell_length_b [5.5042]
_cell_length_c [9.6105]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaLaSiO4]
_chemical_formula_sum '[Na4 La4 Si4 O16]'
_cell_volume [378.0231]
_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 0.1687 0.2500 0.4201 1
La La1 4 0.0089 0.7500 0.1934 1
Si Si2 4 0.2342 0.2500 0.0810 1
O O3 8 0.1950 0.5037 0.6609 1
O O4 4 0.0028 0.2500 0.0763 1
O O5 4 0.1894 0.7500 0.4185 1
] | 4.262 | 0.013 | 0.6334 | 0.0188 |
MP | Tl2CuF3 | data_[Tl12Cu6F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Cu 1.9000 1.3500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.1991]
_cell_length_b [6.5824]
_cell_length_c [20.9826]
_cell_angle_alpha [84.7865]
_cell_angle_beta [89.3604]
_cell_angle_gamma [75.3957]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Tl2CuF3]
_chemical_formula_sum '[Tl12 Cu6 F18]'
_cell_volume [825.0407]
_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
[
Tl Tl0 2 0.0263 0.6125 0.1569 1
Tl Tl1 2 0.0294 0.6085 0.6513 1
Tl Tl2 2 0.2806 0.3409 0.9948 1
Tl Tl3 2 0.3019 0.0599 0.6825 1
Tl Tl4 2 0.3077 0.0579 0.1792 1
Tl Tl5 2 0.3640 0.2747 0.4855 1
Cu Cu6 2 0.3322 0.6686 0.3334 1
Cu Cu7 2 0.3518 0.6477 0.8316 1
Cu Cu8 1 0.0000 0.0000 0.0000 1
Cu Cu9 1 0.0000 0.0000 0.5000 1
F F10 2 0.0790 0.9487 0.0849 1
F F11 2 0.1176 0.9370 0.5812 1
F F12 2 0.2070 0.7339 0.2525 1
F F13 2 0.2186 0.7229 0.7525 1
F F14 2 0.3294 0.1628 0.3308 1
F F15 2 0.3313 0.1827 0.8183 1
F F16 2 0.4562 0.6036 0.4138 1
F F17 2 0.4802 0.5783 0.9120 1
F F18 1 0.0000 0.5000 0.5000 1
F F19 1 0.5000 0.0000 0.0000 1
] | 1.812 | 0.111 | 0.4336 | 0.1005 |
MP | GaAs(H2O3)2 | data_[Ga8As8H32O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.0189]
_cell_length_b [10.0717]
_cell_length_c [10.4962]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [GaAs(H2O3)2]
_chemical_formula_sum '[Ga8 As8 H32 O48]'
_cell_volume [953.4330]
_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
[
Ga Ga0 8 0.1531 0.1805 0.1304 1
As As1 8 0.0274 0.6376 0.6481 1
H H2 8 0.0823 0.5867 0.0737 1
H H3 8 0.1657 0.5906 0.3179 1
H H4 8 0.1933 0.1779 0.3709 1
H H5 8 0.2054 0.0334 0.5792 1
O O6 8 0.0008 0.5317 0.3601 1
O O7 8 0.0069 0.1992 0.7033 1
O O8 8 0.0833 0.2263 0.9570 1
O O9 8 0.1842 0.5626 0.0535 1
O O10 8 0.2115 0.6641 0.6119 1
O O11 8 0.2295 0.1190 0.3001 1
] | 3.063 | 0.023 | 0.5532 | 0.0295 |
MP | Li4MnOF5 | data_[Li24Mn6O6F30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [5.8861]
_cell_length_b [10.2824]
_cell_length_c [12.9004]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1170]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4MnOF5]
_chemical_formula_sum '[Li24 Mn6 O6 F30]'
_cell_volume [780.7783]
_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 4 0.3271 0.3254 0.6730 1
Li Li1 4 0.3342 0.3339 0.3745 1
Li Li2 4 0.4940 0.1607 0.5151 1
Li Li3 4 0.4963 0.1639 0.2116 1
Li Li4 2 0.0054 0.0000 0.2080 1
Li Li5 2 0.0110 0.0000 0.5139 1
Li Li6 2 0.3515 0.0000 0.6739 1
Li Li7 2 0.4998 0.5000 0.8295 1
Mn Mn8 4 0.3347 0.3332 0.0195 1
Mn Mn9 2 0.3367 0.0000 0.0193 1
O O10 4 0.4948 0.1667 0.0291 1
O O11 2 0.4951 0.5000 0.0377 1
F F12 4 0.0013 0.3327 0.6729 1
F F13 4 0.0235 0.3092 0.3510 1
F F14 4 0.3291 0.3292 0.1725 1
F F15 4 0.3368 0.3361 0.5194 1
F F16 4 0.3481 0.6525 0.8763 1
F F17 2 0.3064 0.0000 0.8761 1
F F18 2 0.3302 0.0000 0.5225 1
F F19 2 0.3408 0.0000 0.1734 1
F F20 2 0.4512 0.5000 0.3476 1
F F21 2 0.4992 0.5000 0.6871 1
] | 0.132 | 0.094 | 0.0795 | 0.0886 |
MP | KPbN | data_[K4Pb4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pb 2.3300 1.8000 1.1225
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.7804]
_cell_length_b [3.5822]
_cell_length_c [6.7748]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KPbN]
_chemical_formula_sum '[K4 Pb4 N4]'
_cell_volume [310.1645]
_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 0.1215 0.2500 0.4972 1
Pb Pb1 4 0.1091 0.2500 0.9831 1
N N2 4 0.0368 0.7500 0.8054 1
] | 0.906 | 0.295 | 0.2973 | 0.2063 |
MP | LiVF4 | data_[Li2V2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [6.5213]
_cell_length_b [6.8182]
_cell_length_c [3.1185]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [LiVF4]
_chemical_formula_sum '[Li2 V2 F8]'
_cell_volume [138.6617]
_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 0.5000 0.0000 1
V V1 2 0.0000 0.0000 0.5000 1
F F2 4 0.0000 0.1894 0.0000 1
F F3 4 0.2065 0.5000 0.5000 1
] | 2.166 | 0.007 | 0.4729 | 0.0115 |
MP | Be2CoH20N2(O3F4)2 | data_[Be4Co2H40N4O12F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.2005]
_cell_length_b [12.6376]
_cell_length_c [9.3549]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.7475]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Be2CoH20N2(O3F4)2]
_chemical_formula_sum '[Be4 Co2 H40 N4 O12 F16]'
_cell_volume [701.9494]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Be Be0 4 0.2539 0.1454 0.5984 1
Co Co1 2 0.0000 0.0000 0.0000 1
H H2 4 0.0138 0.6839 0.3577 1
H H3 4 0.0656 0.0983 0.2703 1
H H4 4 0.1062 0.6299 0.7466 1
H H5 4 0.2251 0.6633 0.0468 1
H H6 4 0.3341 0.5916 0.7155 1
H H7 4 0.3351 0.0643 0.8999 1
H H8 4 0.3375 0.1421 0.0358 1
H H9 4 0.3520 0.5673 0.1698 1
H H10 4 0.4110 0.6960 0.2159 1
H H11 4 0.4943 0.1377 0.4163 1
N N12 4 0.3710 0.6421 0.1285 1
O O13 4 0.0317 0.6088 0.3337 1
O O14 4 0.1757 0.6115 0.6672 1
O O15 4 0.2980 0.0695 0.9956 1
F F16 4 0.0178 0.1798 0.6155 1
F F17 4 0.2298 0.0920 0.4447 1
F F18 4 0.3741 0.0651 0.7264 1
F F19 4 0.4140 0.2434 0.6140 1
] | 3.31 | 0.012 | 0.5717 | 0.0176 |
MP | SrTa2Bi2O9 | data_[Sr4Ta8Bi8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ta 1.5000 1.4500 0.8200
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Aea2]
_cell_length_a [5.5938]
_cell_length_b [25.5087]
_cell_length_c [5.6156]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [41]
_chemical_formula_structural [SrTa2Bi2O9]
_chemical_formula_sum '[Sr4 Ta8 Bi8 O36]'
_cell_volume [801.2979]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.9809 1
Ta Ta1 8 0.0029 0.4167 0.9846 1
Bi Bi2 8 0.0216 0.2996 0.5807 1
O O3 8 0.0358 0.3425 0.9604 1
O O4 8 0.2315 0.4268 0.7087 1
O O5 8 0.2317 0.0778 0.7465 1
O O6 8 0.2394 0.2489 0.2881 1
O O7 4 0.0000 0.0000 0.4744 1
] | 2.271 | 0.011 | 0.4836 | 0.0164 |
MP | Mg3Si4(HO6)2 | data_[Mg3Si4H2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
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 [P-1]
_cell_length_a [5.3283]
_cell_length_b [5.3413]
_cell_length_c [9.6234]
_cell_angle_alpha [79.8213]
_cell_angle_beta [84.1038]
_cell_angle_gamma [60.1403]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mg3Si4(HO6)2]
_chemical_formula_sum '[Mg3 Si4 H2 O12]'
_cell_volume [233.7515]
_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 0.3329 0.3338 0.9999 1
Mg Mg1 1 0.0000 0.0000 0.0000 1
Si Si2 2 0.0111 0.7538 0.7090 1
Si Si3 2 0.3225 0.5796 0.2908 1
H H4 2 0.3388 0.0615 0.7866 1
O O5 2 0.0056 0.7017 0.8819 1
O O6 2 0.1323 0.8956 0.3483 1
O O7 2 0.1740 0.3748 0.3500 1
O O8 2 0.3288 0.6302 0.1178 1
O O9 2 0.3382 0.0331 0.8890 1
O O10 2 0.3465 0.5828 0.6502 1
] | 5.177 | 0.0 | 0.6819 | 0.0 |
MP | PH12C2N6O3F | data_[P4H48C8N24O12F4]
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
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [13.3481]
_cell_length_b [7.3550]
_cell_length_c [11.8678]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.7923]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [PH12C2N6O3F]
_chemical_formula_sum '[P4 H48 C8 N24 O12 F4]'
_cell_volume [1011.1333]
_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 2 0.1984 0.0000 0.1271 1
P P1 2 0.2253 0.5000 0.6953 1
H H2 4 0.0066 0.1591 0.1472 1
H H3 4 0.0245 0.2989 0.4850 1
H H4 4 0.0367 0.2370 0.6693 1
H H5 4 0.0374 0.3333 0.9907 1
H H6 4 0.2213 0.2449 0.3452 1
H H7 4 0.2308 0.2837 0.4986 1
H H8 4 0.2413 0.3806 0.1538 1
H H9 4 0.2577 0.1196 0.7128 1
H H10 4 0.3915 0.1665 0.3405 1
H H11 4 0.3921 0.2205 0.1471 1
H H12 4 0.4170 0.3339 0.6822 1
H H13 4 0.4183 0.2794 0.8693 1
C C14 4 0.3844 0.2535 0.5008 1
C C15 2 0.3805 0.5000 0.1505 1
C C16 2 0.4050 0.0000 0.8594 1
N N17 4 0.2695 0.2670 0.4431 1
N N18 4 0.4308 0.3426 0.1502 1
N N19 4 0.4367 0.2217 0.4314 1
N N20 4 0.4496 0.2728 0.6300 1
N N21 4 0.4573 0.1584 0.9113 1
N N22 2 0.2811 0.5000 0.1528 1
N N23 2 0.2991 0.0000 0.7554 1
O O24 4 0.1531 0.1755 0.1553 1
O O25 4 0.1741 0.3247 0.6187 1
O O26 2 0.3295 0.0000 0.1833 1
O O27 2 0.3575 0.5000 0.7718 1
F F28 2 0.1433 0.0000 0.9707 1
F F29 2 0.1860 0.5000 0.8043 1
] | 5.011 | 0.003 | 0.6737 | 0.0058 |
MP | Ca2Al11Si13Ag7O48 | data_[Ca2Al11Si13Ag7O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [12.1734]
_cell_length_b [12.2202]
_cell_length_c [12.9469]
_cell_angle_alpha [90.1320]
_cell_angle_beta [90.5746]
_cell_angle_gamma [90.0629]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca2Al11Si13Ag7O48]
_chemical_formula_sum '[Ca2 Al11 Si13 Ag7 O48]'
_cell_volume [1925.8909]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.1863 0.8196 0.2266 1
Ca Ca1 1 0.8155 0.8212 0.2228 1
Al Al2 1 0.0000 0.1951 0.6266 1
Al Al3 1 0.0002 0.3700 0.1748 1
Al Al4 1 0.0009 0.6411 0.1681 1
Al Al5 1 0.0023 0.8044 0.3919 1
Al Al6 1 0.0033 0.1896 0.3805 1
Al Al7 1 0.1992 0.9985 0.3903 1
Al Al8 1 0.3624 0.9983 0.1701 1
Al Al9 1 0.6374 0.9983 0.1672 1
Al Al10 1 0.8036 0.0015 0.6252 1
Al Al11 1 0.8049 0.9993 0.3859 1
Al Al12 1 0.9993 0.8043 0.6256 1
Si Si13 1 0.1864 0.3704 0.0020 1
Si Si14 1 0.1897 0.6296 0.0008 1
Si Si15 1 0.1922 0.0016 0.6283 1
Si Si16 1 0.3667 0.0015 0.8222 1
Si Si17 1 0.3667 0.8151 0.9945 1
Si Si18 1 0.3672 0.1844 0.9982 1
Si Si19 1 0.6251 0.0012 0.8210 1
Si Si20 1 0.6296 0.8139 0.9929 1
Si Si21 1 0.6296 0.1853 0.9969 1
Si Si22 1 0.8112 0.6313 0.9949 1
Si Si23 1 0.8140 0.3693 0.9957 1
Si Si24 1 0.9994 0.3724 0.8243 1
Si Si25 1 0.9996 0.6297 0.8268 1
Ag Ag26 1 0.0015 0.4234 0.4304 1
Ag Ag27 1 0.1866 0.1862 0.2160 1
Ag Ag28 1 0.1914 0.7994 0.7885 1
Ag Ag29 1 0.1917 0.2018 0.7918 1
Ag Ag30 1 0.8038 0.8099 0.7881 1
Ag Ag31 1 0.8039 0.1910 0.7914 1
Ag Ag32 1 0.8150 0.1857 0.2126 1
O O33 1 0.0017 0.7365 0.5088 1
O O34 1 0.0027 0.2533 0.5041 1
O O35 1 0.0032 0.7406 0.2635 1
O O36 1 0.0035 0.2988 0.2898 1
O O37 1 0.0108 0.3006 0.7225 1
O O38 1 0.0115 0.7072 0.7297 1
O O39 1 0.1088 0.6528 0.9011 1
O O40 1 0.1095 0.3476 0.8976 1
O O41 1 0.1199 0.8903 0.6513 1
O O42 1 0.1211 0.1136 0.6525 1
O O43 1 0.1217 0.3325 0.1034 1
O O44 1 0.1253 0.1170 0.3616 1
O O45 1 0.1259 0.8755 0.3766 1
O O46 1 0.1296 0.6758 0.1035 1
O O47 1 0.2209 0.5001 0.0048 1
O O48 1 0.2503 0.0036 0.5183 1
O O49 1 0.2794 0.9779 0.2762 1
O O50 1 0.2907 0.0029 0.7209 1
O O51 1 0.2986 0.2990 0.9850 1
O O52 1 0.3030 0.6980 0.9781 1
O O53 1 0.3188 0.8751 0.0960 1
O O54 1 0.3235 0.1183 0.0974 1
O O55 1 0.3377 0.1116 0.8917 1
O O56 1 0.3389 0.8888 0.8890 1
O O57 1 0.4944 0.0024 0.7928 1
O O58 1 0.4978 0.7890 0.9972 1
O O59 1 0.4980 0.2138 0.9986 1
O O60 1 0.4999 0.9954 0.1788 1
O O61 1 0.6515 0.8880 0.8887 1
O O62 1 0.6533 0.1107 0.8928 1
O O63 1 0.6740 0.1202 0.0973 1
O O64 1 0.6782 0.8747 0.0943 1
O O65 1 0.6952 0.6975 0.9774 1
O O66 1 0.6987 0.0031 0.7223 1
O O67 1 0.6994 0.2994 0.9825 1
O O68 1 0.7266 0.9775 0.2690 1
O O69 1 0.7452 0.0048 0.5047 1
O O70 1 0.7843 0.5004 0.9956 1
O O71 1 0.8750 0.6770 0.0977 1
O O72 1 0.8817 0.3321 0.0972 1
O O73 1 0.8817 0.8776 0.3711 1
O O74 1 0.8834 0.1194 0.6576 1
O O75 1 0.8842 0.8840 0.6570 1
O O76 1 0.8850 0.1143 0.3534 1
O O77 1 0.8868 0.3423 0.8901 1
O O78 1 0.8876 0.6595 0.8932 1
O O79 1 0.9954 0.5013 0.7961 1
O O80 1 0.9988 0.5074 0.1988 1
] | 1.728 | 0.125 | 0.4234 | 0.11 |
MP | Ho2TeO2 | data_[Ho4Te2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.9193]
_cell_length_b [3.9193]
_cell_length_c [12.4827]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ho2TeO2]
_chemical_formula_sum '[Ho4 Te2 O4]'
_cell_volume [191.7500]
_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
[
Ho Ho0 4 0.0000 0.0000 0.3366 1
Te Te1 2 0.0000 0.0000 0.0000 1
O O2 4 0.0000 0.5000 0.2500 1
] | 0.716 | 0.0 | 0.2579 | 0.0 |
MP | K2Cr2AsHO10 | data_[K6Cr6As3H3O30]
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
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_221]
_cell_length_a [7.9234]
_cell_length_b [7.9234]
_cell_length_c [14.7818]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [154]
_chemical_formula_structural [K2Cr2AsHO10]
_chemical_formula_sum '[K6 Cr6 As3 H3 O30]'
_cell_volume [803.6707]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 3 0.0000 0.5529 0.3333 1
K K1 3 0.0000 0.6162 0.8333 1
Cr Cr2 6 0.0084 0.5825 0.0789 1
As As3 3 0.0000 0.1209 0.8333 1
H H4 3 0.0000 0.9518 0.3333 1
O O5 6 0.0328 0.0730 0.0796 1
O O6 6 0.1031 0.5129 0.5137 1
O O7 6 0.1461 0.5388 0.0127 1
O O8 6 0.1485 0.7551 0.6490 1
O O9 6 0.1700 0.8131 0.1399 1
] | 2.688 | 0.015 | 0.5224 | 0.021 |
MP | PbI2 | data_[Pb3I6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.6613]
_cell_length_b [4.6613]
_cell_length_c [22.3047]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [PbI2]
_chemical_formula_sum '[Pb3 I6]'
_cell_volume [419.7016]
_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
[
Pb Pb0 1 0.0000 0.0000 0.6662 1
Pb Pb1 1 0.3333 0.6667 0.0000 1
Pb Pb2 1 0.3333 0.6667 0.3337 1
I I3 1 0.0000 0.0000 0.2496 1
I I4 1 0.0000 0.0000 0.9159 1
I I5 1 0.3333 0.6667 0.5821 1
I I6 1 0.6667 0.3333 0.0843 1
I I7 1 0.6667 0.3333 0.4178 1
I I8 1 0.6667 0.3333 0.7504 1
] | 2.387 | 0.001 | 0.4949 | 0.0024 |
MP | LiLa2VO6 | data_[Li4La8V4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
La 1.1000 1.9500 1.1720
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.7293]
_cell_length_b [7.7293]
_cell_length_c [7.7293]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [LiLa2VO6]
_chemical_formula_sum '[Li4 La8 V4 O24]'
_cell_volume [461.7637]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.5000 1
La La1 8 0.2500 0.2500 0.2500 1
V V2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2431 1
] | 1.939 | 0.104 | 0.4483 | 0.0957 |
MP | Er2P4O13 | data_[Er8P16O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.9437]
_cell_length_b [6.7580]
_cell_length_c [12.9467]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.1242]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Er2P4O13]
_chemical_formula_sum '[Er8 P16 O52]'
_cell_volume [1003.8913]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 8 0.1939 0.4977 0.0511 1
P P1 8 0.0118 0.1495 0.8665 1
P P2 8 0.2334 0.0065 0.6596 1
O O3 8 0.0050 0.3220 0.9409 1
O O4 8 0.0968 0.0043 0.6530 1
O O5 8 0.1130 0.0101 0.8969 1
O O6 8 0.1990 0.4943 0.2234 1
O O7 8 0.2438 0.3178 0.4069 1
O O8 8 0.2492 0.3246 0.9055 1
O O9 4 0.0000 0.2464 0.7500 1
] | 5.568 | 0.045 | 0.7002 | 0.0501 |
MP | Li2Fe3F8 | data_[Li4Fe6F16]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.5425]
_cell_length_b [6.2281]
_cell_length_c [9.7519]
_cell_angle_alpha [74.5936]
_cell_angle_beta [85.4608]
_cell_angle_gamma [88.7190]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2Fe3F8]
_chemical_formula_sum '[Li4 Fe6 F16]'
_cell_volume [323.5143]
_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 0.2027 0.0742 0.1654 1
Li Li1 2 0.2968 0.2134 0.8355 1
Fe Fe2 2 0.2423 0.8639 0.5360 1
Fe Fe3 2 0.2486 0.6438 0.9992 1
Fe Fe4 2 0.2560 0.3934 0.4678 1
F F5 2 0.0743 0.6879 0.4057 1
F F6 2 0.0921 0.4305 0.8849 1
F F7 2 0.1077 0.1497 0.3826 1
F F8 2 0.1335 0.9315 0.8606 1
F F9 2 0.3749 0.8220 0.1376 1
F F10 2 0.3940 0.3382 0.1105 1
F F11 2 0.3956 0.5499 0.6204 1
F F12 2 0.4290 0.1128 0.5912 1
] | 1.782 | 0.113 | 0.43 | 0.1019 |
MP | LiIn2Ag | data_[Li2In4Ag2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
In 1.7800 1.5500 0.9400
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.2039]
_cell_length_b [11.5259]
_cell_length_c [16.4909]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [LiIn2Ag]
_chemical_formula_sum '[Li2 In4 Ag2]'
_cell_volume [2129.5607]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1
In In1 4 0.2442 0.5000 0.5000 1
Ag Ag2 2 0.0000 0.5000 0.5000 1
] | 0.056 | 1.221 | 0.0412 | 0.5083 |
MP | Cs2Se | data_[Cs8Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [5.4258]
_cell_length_b [11.8123]
_cell_length_c [8.7590]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Cs2Se]
_chemical_formula_sum '[Cs8 Se4]'
_cell_volume [561.3767]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.1923 0.8228 1
Cs Cs1 4 0.0000 0.4842 0.0414 1
Se Se2 4 0.0000 0.1205 0.2608 1
] | 1.66 | 0.072 | 0.4148 | 0.0722 |
MP | Li2MnV4CoO12 | data_[Li4Mn2V8Co2O24]
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
V 1.6300 1.3500 0.7775
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [10.3776]
_cell_length_b [9.2316]
_cell_length_c [5.7617]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.4338]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li2MnV4CoO12]
_chemical_formula_sum '[Li4 Mn2 V8 Co2 O24]'
_cell_volume [517.2493]
_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 0.2470 0.0000 1
Li Li1 2 0.0000 0.7551 0.5000 1
Mn Mn2 2 0.0000 0.0864 0.5000 1
V V3 4 0.2022 0.4066 0.4785 1
V V4 4 0.2086 0.6051 0.9813 1
Co Co5 2 0.0000 0.9149 0.0000 1
O O6 4 0.1073 0.0909 0.9009 1
O O7 4 0.1171 0.9057 0.4037 1
O O8 4 0.1231 0.7689 0.9095 1
O O9 4 0.1389 0.2331 0.4250 1
O O10 4 0.1392 0.4947 0.6879 1
O O11 4 0.1414 0.4932 0.1894 1
] | 1.434 | 0.104 | 0.3844 | 0.0957 |
MP | TiP2O7 | data_[Ti2P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [4.9168]
_cell_length_b [8.1322]
_cell_length_c [7.0349]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7891]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [TiP2O7]
_chemical_formula_sum '[Ti2 P4 O14]'
_cell_volume [270.6724]
_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 0.2099 0.0490 0.7278 1
P P1 2 0.2456 0.7847 0.1067 1
P P2 2 0.3896 0.3679 0.5100 1
O O3 2 0.0125 0.2256 0.8328 1
O O4 2 0.1497 0.4931 0.4605 1
O O5 2 0.1611 0.8890 0.9193 1
O O6 2 0.2795 0.1933 0.5227 1
O O7 2 0.4190 0.9131 0.2711 1
O O8 2 0.4213 0.8785 0.6297 1
O O9 2 0.4441 0.6419 0.0941 1
] | 2.771 | 0.008 | 0.5295 | 0.0128 |
MP | V9O17 | data_[V18O34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.5366]
_cell_length_b [7.1186]
_cell_length_c [14.7707]
_cell_angle_alpha [96.0432]
_cell_angle_beta [90.2206]
_cell_angle_gamma [108.1562]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [V9O17]
_chemical_formula_sum '[V18 O34]'
_cell_volume [549.6856]
_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 1 0.0786 0.7011 0.3910 1
V V1 1 0.0850 0.2015 0.3860 1
V V2 1 0.1964 0.1939 0.9560 1
V V3 1 0.2025 0.6949 0.9608 1
V V4 1 0.2552 0.6166 0.1636 1
V V5 1 0.2571 0.1192 0.1593 1
V V6 1 0.3269 0.5851 0.7244 1
V V7 1 0.3303 0.0818 0.7272 1
V V8 1 0.4931 0.4960 0.4992 1
V V9 1 0.5032 0.9964 0.5003 1
V V10 1 0.6716 0.4168 0.2712 1
V V11 1 0.6722 0.9141 0.2675 1
V V12 1 0.7501 0.8962 0.8414 1
V V13 1 0.7580 0.4054 0.8393 1
V V14 1 0.8106 0.8133 0.0415 1
V V15 1 0.8122 0.3180 0.0430 1
V V16 1 0.9098 0.2912 0.6132 1
V V17 1 0.9117 0.7959 0.6154 1
O O18 1 0.0294 0.5792 0.6532 1
O O19 1 0.0393 0.8964 0.9295 1
O O20 1 0.0423 0.0695 0.2507 1
O O21 1 0.1129 0.5509 0.8379 1
O O22 1 0.1382 0.3233 0.5100 1
O O23 1 0.1572 0.8143 0.0935 1
O O24 1 0.1982 0.9764 0.4164 1
O O25 1 0.2036 0.2983 0.6944 1
O O26 1 0.2075 0.4611 0.0219 1
O O27 1 0.2694 0.9546 0.6059 1
O O28 1 0.2924 0.7387 0.2753 1
O O29 1 0.3722 0.4004 0.1944 1
O O30 1 0.3770 0.6999 0.4638 1
O O31 1 0.3849 0.2262 0.8602 1
O O32 1 0.4337 0.3564 0.3743 1
O O33 1 0.4405 0.8784 0.7696 1
O O34 1 0.4572 0.1870 0.0448 1
O O35 1 0.5283 0.8146 0.9542 1
O O36 1 0.5484 0.6276 0.6299 1
O O37 1 0.5622 0.1349 0.2277 1
O O38 1 0.6032 0.7689 0.1416 1
O O39 1 0.6246 0.5923 0.8076 1
O O40 1 0.6298 0.2968 0.5409 1
O O41 1 0.6918 0.2523 0.7234 1
O O42 1 0.7452 0.0499 0.3954 1
O O43 1 0.7782 0.6851 0.3067 1
O O44 1 0.8010 0.0049 0.5830 1
O O45 1 0.8042 0.5399 0.9791 1
O O46 1 0.8512 0.6644 0.4921 1
O O47 1 0.8528 0.1952 0.9053 1
O O48 1 0.8881 0.4538 0.1590 1
O O49 1 0.9630 0.1162 0.0689 1
O O50 1 0.9705 0.4257 0.3484 1
O O51 1 0.9768 0.9290 0.7410 1
] | 0.584 | 0.054 | 0.2268 | 0.0577 |
MP | TbSBr | data_[Tb4S4Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8180]
_cell_length_b [6.9181]
_cell_length_c [6.7999]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.2492]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TbSBr]
_chemical_formula_sum '[Tb4 S4 Br4]'
_cell_volume [316.5636]
_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
[
Tb Tb0 4 0.3199 0.5353 0.7101 1
S S1 4 0.4459 0.2398 0.4921 1
Br Br2 4 0.0843 0.6161 0.2878 1
] | 2.928 | 0.0 | 0.5425 | 0.0 |
MP | LiMnF3 | data_[Li2Mn2F6]
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 [P6_322]
_cell_length_a [5.2025]
_cell_length_b [5.2025]
_cell_length_c [4.8611]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [182]
_chemical_formula_structural [LiMnF3]
_chemical_formula_sum '[Li2 Mn2 F6]'
_cell_volume [113.9409]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.2500 1
Mn Mn1 2 0.3333 0.6667 0.7500 1
F F2 6 0.0000 0.3111 0.5000 1
] | 3.651 | 0.025 | 0.5954 | 0.0315 |
MP | CrPO4 | data_[Cr4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.9646]
_cell_length_b [9.5808]
_cell_length_c [8.6144]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.8228]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CrPO4]
_chemical_formula_sum '[Cr4 P4 O16]'
_cell_volume [340.3945]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 4 0.2334 0.1257 0.0447 1
P P1 4 0.4046 0.0887 0.7499 1
O O2 4 0.1631 0.1331 0.7994 1
O O3 4 0.2387 0.5949 0.5602 1
O O4 4 0.3601 0.1769 0.5909 1
O O5 4 0.3906 0.5717 0.2120 1
] | 2.045 | 0.173 | 0.4601 | 0.1403 |
MP | SNClO | data_[S12N12Cl12O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.8866]
_cell_length_b [12.0551]
_cell_length_c [10.5126]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SNClO]
_chemical_formula_sum '[S12 N12 Cl12 O12]'
_cell_volume [999.4806]
_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
[
S S0 8 0.1305 0.6350 0.1314 1
S S1 4 0.0975 0.2500 0.0197 1
N N2 8 0.0380 0.1402 0.9503 1
N N3 4 0.1792 0.7500 0.1951 1
Cl Cl4 8 0.1786 0.0986 0.5075 1
Cl Cl5 4 0.0177 0.7500 0.8064 1
O O6 8 0.1248 0.5478 0.2228 1
O O7 4 0.2240 0.7500 0.5419 1
] | 4.056 | 0.285 | 0.6212 | 0.2014 |
MP | Mg2GaHg | data_[Mg4Ga2Hg2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ga 1.8100 1.3000 0.7600
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.8008]
_cell_length_b [11.4293]
_cell_length_c [15.7519]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Mg2GaHg]
_chemical_formula_sum '[Mg4 Ga2 Hg2]'
_cell_volume [1944.5071]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.2417 0.0000 0.0000 1
Ga Ga1 2 0.0000 0.0000 0.0000 1
Hg Hg2 2 0.0000 0.5000 0.5000 1
] | 0.068 | 1.252 | 0.0479 | 0.5154 |
MP | Sr7CN6 | data_[Sr28C4N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [11.4072]
_cell_length_b [6.6319]
_cell_length_c [13.3008]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Sr7CN6]
_chemical_formula_sum '[Sr28 C4 N24]'
_cell_volume [1006.2203]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.0446 0.2557 0.4876 1
Sr Sr1 8 0.2042 0.1282 0.8612 1
Sr Sr2 8 0.2098 0.1371 0.1224 1
Sr Sr3 4 0.0000 0.4663 0.7500 1
C C4 4 0.0000 0.0635 0.2500 1
N N5 8 0.0321 0.0710 0.6594 1
N N6 8 0.1053 0.2036 0.2880 1
N N7 8 0.1652 0.4097 0.9954 1
] | 0.433 | 0.281 | 0.1863 | 0.1993 |
MP | TlI | data_[Tl1I1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.2876]
_cell_length_b [4.2876]
_cell_length_c [4.2876]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [TlI]
_chemical_formula_sum '[Tl1 I1]'
_cell_volume [78.8210]
_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
[
Tl Tl0 1 0.0000 0.0000 0.0000 1
I I1 1 0.5000 0.5000 0.5000 1
] | 1.811 | 0.021 | 0.4335 | 0.0275 |
MP | Li6Mn3V(PO4)6 | data_[Li6Mn3V1P6O24]
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
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.4805]
_cell_length_b [8.5388]
_cell_length_c [8.7442]
_cell_angle_alpha [61.2999]
_cell_angle_beta [62.2947]
_cell_angle_gamma [61.8546]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li6Mn3V(PO4)6]
_chemical_formula_sum '[Li6 Mn3 V1 P6 O24]'
_cell_volume [465.8866]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0183 0.9833 0.9754 1
Li Li1 1 0.1568 0.7213 0.3555 1
Li Li2 1 0.3447 0.1653 0.7373 1
Li Li3 1 0.5062 0.4929 0.5216 1
Li Li4 1 0.6557 0.8378 0.2514 1
Li Li5 1 0.7383 0.3420 0.1411 1
Mn Mn6 1 0.3566 0.3473 0.3513 1
Mn Mn7 1 0.6406 0.6436 0.6437 1
Mn Mn8 1 0.8553 0.8587 0.8588 1
V V9 1 0.1450 0.1462 0.1446 1
P P10 1 0.0374 0.4667 0.7524 1
P P11 1 0.2480 0.9498 0.5518 1
P P12 1 0.4594 0.7515 0.0500 1
P P13 1 0.5582 0.2499 0.9440 1
P P14 1 0.7453 0.0383 0.4531 1
P P15 1 0.9566 0.5452 0.2509 1
O O16 1 0.0058 0.3886 0.1802 1
O O17 1 0.0640 0.2668 0.9056 1
O O18 1 0.0944 0.9269 0.7386 1
O O19 1 0.1150 0.5082 0.3203 1
O O20 1 0.1898 0.9871 0.3921 1
O O21 1 0.2297 0.4557 0.5963 1
O O22 1 0.2593 0.9046 0.0824 1
O O23 1 0.3032 0.1141 0.5242 1
O O24 1 0.3924 0.1927 0.9823 1
O O25 1 0.4214 0.7646 0.5523 1
O O26 1 0.4411 0.5768 0.2317 1
O O27 1 0.5033 0.7212 0.8761 1
O O28 1 0.5399 0.3006 0.0999 1
O O29 1 0.5673 0.4143 0.7590 1
O O30 1 0.5789 0.2322 0.4351 1
O O31 1 0.6135 0.8033 0.0458 1
O O32 1 0.7014 0.8782 0.4601 1
O O33 1 0.7468 0.0807 0.9319 1
O O34 1 0.7627 0.5566 0.3983 1
O O35 1 0.7838 0.9953 0.6238 1
O O36 1 0.8800 0.5018 0.6880 1
O O37 1 0.9029 0.0770 0.2664 1
O O38 1 0.9389 0.7433 0.1028 1
O O39 1 0.9910 0.6206 0.8237 1
] | 0.62 | 0.062 | 0.2356 | 0.0643 |
MP | KPbN | data_[K2Pb2N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pb 2.3300 1.8000 1.1225
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [7.1595]
_cell_length_b [7.4091]
_cell_length_c [3.4725]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.6783]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [KPbN]
_chemical_formula_sum '[K2 Pb2 N2]'
_cell_volume [176.4502]
_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 0.4378 0.5000 0.0304 1
Pb Pb1 2 0.4345 0.0000 0.7194 1
N N2 2 0.1367 0.5000 0.3412 1
] | 1.29 | 0.408 | 0.3632 | 0.2582 |
MP | TlBi(PSe3)2 | data_[Tl8Bi8P16Se48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Bi 2.0200 1.6000 1.0350
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.6221]
_cell_length_b [7.7494]
_cell_length_c [23.5460]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.6023]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TlBi(PSe3)2]
_chemical_formula_sum '[Tl8 Bi8 P16 Se48]'
_cell_volume [2282.8673]
_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
[
Tl Tl0 4 0.3383 0.5827 0.4227 1
Tl Tl1 4 0.4186 0.0950 0.3252 1
Bi Bi2 4 0.0605 0.6536 0.6726 1
Bi Bi3 4 0.2017 0.1550 0.5801 1
P P4 4 0.0792 0.6251 0.8437 1
P P5 4 0.1408 0.0958 0.4033 1
P P6 4 0.3339 0.6231 0.5930 1
P P7 4 0.3996 0.0954 0.1523 1
Se Se8 4 0.0044 0.6883 0.0608 1
Se Se9 4 0.0171 0.6814 0.4009 1
Se Se10 4 0.0509 0.0012 0.7185 1
Se Se11 4 0.1803 0.2023 0.8433 1
Se Se12 4 0.2004 0.5036 0.5330 1
Se Se13 4 0.2090 0.7170 0.7982 1
Se Se14 4 0.2553 0.1850 0.1907 1
Se Se15 4 0.2705 0.5024 0.9657 1
Se Se16 4 0.2720 0.6862 0.1522 1
Se Se17 4 0.4317 0.1973 0.5911 1
Se Se18 4 0.4634 0.5084 0.2907 1
Se Se19 4 0.4636 0.7287 0.5514 1
] | 1.512 | 0.001 | 0.3953 | 0.0024 |
MP | Li2S | data_[Li4S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.9293]
_cell_length_b [3.9293]
_cell_length_c [7.1071]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Li2S]
_chemical_formula_sum '[Li4 S2]'
_cell_volume [95.0295]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.3333 0.6667 0.5921 1
S S1 2 0.3333 0.6667 0.2500 1
] | 3.266 | 0.175 | 0.5685 | 0.1414 |
MP | Na5CoO4 | data_[Na10Co2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [7.6707]
_cell_length_b [6.0729]
_cell_length_c [5.9215]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Na5CoO4]
_chemical_formula_sum '[Na10 Co2 O8]'
_cell_volume [275.8439]
_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 0.1836 0.9317 0.4324 1
Na Na1 4 0.1992 0.3886 0.2487 1
Na Na2 2 0.0000 0.3253 0.7462 1
Co Co3 2 0.0000 0.8259 0.9950 1
O O4 4 0.2209 0.7326 0.1014 1
O O5 2 0.0000 0.1285 0.0969 1
O O6 2 0.0000 0.7410 0.6891 1
] | 1.662 | 0.044 | 0.4151 | 0.0492 |
MP | NaLaAg2 | data_[Na2La2Ag4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
La 1.1000 1.9500 1.1720
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.2687]
_cell_length_b [10.9618]
_cell_length_c [13.5025]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [NaLaAg2]
_chemical_formula_sum '[Na2 La2 Ag4]'
_cell_volume [1371.8733]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.0000 0.0000 1
La La1 2 0.0000 0.5000 0.0000 1
Ag Ag2 4 0.0000 0.2349 0.0000 1
] | 0.085 | 1.666 | 0.0569 | 0.5994 |
MP | SrUO4 | data_[Sr2U2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.1532]
_cell_length_b [3.5860]
_cell_length_c [6.3672]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.8885]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SrUO4]
_chemical_formula_sum '[Sr2 U2 O8]'
_cell_volume [154.5351]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.0000 0.5000 1
U U1 2 0.0000 0.0000 0.0000 1
O O2 4 0.0863 0.5000 0.8837 1
O O3 4 0.2295 0.0000 0.3382 1
] | 1.922 | 0.302 | 0.4464 | 0.2098 |
MP | Ir2(Se3Cl2)3 | data_[Ir16Se72Cl48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ir 2.2000 1.3500 0.7650
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [12.5873]
_cell_length_b [12.5873]
_cell_length_c [24.1416]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [Ir2(Se3Cl2)3]
_chemical_formula_sum '[Ir16 Se72 Cl48]'
_cell_volume [3824.9974]
_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
[
Ir Ir0 16 0.1096 0.3613 0.4848 1
Se Se1 16 0.0017 0.3580 0.9500 1
Se Se2 16 0.0330 0.0941 0.1518 1
Se Se3 16 0.0757 0.1708 0.7474 1
Se Se4 16 0.1426 0.3337 0.0830 1
Se Se5 8 0.0000 0.0000 0.3654 1
Cl Cl6 16 0.1029 0.2124 0.4228 1
Cl Cl7 16 0.1298 0.2997 0.2201 1
Cl Cl8 16 0.1314 0.2355 0.5593 1
] | 1.599 | 0.0 | 0.4069 | 0.0 |
MP | CoPH6NO5 | data_[Co4P4H24N4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [17.8246]
_cell_length_b [5.6575]
_cell_length_c [4.8366]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CoPH6NO5]
_chemical_formula_sum '[Co4 P4 H24 N4 O20]'
_cell_volume [487.7332]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.2387 0.2500 0.1150 1
P P1 4 0.1539 0.7500 0.1800 1
H H2 8 0.0466 0.0992 0.2575 1
H H3 8 0.1513 0.1109 0.6994 1
H H4 4 0.0194 0.7500 0.9220 1
H H5 4 0.0211 0.7500 0.5656 1
N N6 4 0.0137 0.2500 0.2584 1
O O7 8 0.1930 0.5320 0.3251 1
O O8 4 0.0682 0.7500 0.2432 1
O O9 4 0.1448 0.2500 0.8191 1
O O10 4 0.1657 0.7500 0.8676 1
] | 2.862 | 0.01 | 0.5371 | 0.0152 |
MP | NdAlGe2O7 | data_[Nd4Al4Ge8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Al 1.6100 1.2500 0.6750
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3291]
_cell_length_b [6.5962]
_cell_length_c [12.8872]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.7340]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NdAlGe2O7]
_chemical_formula_sum '[Nd4 Al4 Ge8 O28]'
_cell_volume [551.4461]
_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 0.2382 0.6478 0.9731 1
Al Al1 4 0.2136 0.6014 0.2295 1
Ge Ge2 4 0.2101 0.1581 0.9502 1
Ge Ge3 4 0.3028 0.0892 0.2196 1
O O4 4 0.0063 0.1593 0.4148 1
O O5 4 0.1600 0.1829 0.6873 1
O O6 4 0.2054 0.5515 0.3647 1
O O7 4 0.2243 0.6170 0.7766 1
O O8 4 0.2489 0.0015 0.0729 1
O O9 4 0.4067 0.1739 0.4756 1
O O10 4 0.4269 0.6200 0.1965 1
] | 3.577 | 0.0 | 0.5905 | 0.0 |
MP | LiMn3O6 | data_[Li2Mn6O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.2390]
_cell_length_b [8.6881]
_cell_length_c [5.3135]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.0542]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiMn3O6]
_chemical_formula_sum '[Li2 Mn6 O12]'
_cell_volume [227.1883]
_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 0.5000 0.5000 1
Mn Mn1 4 0.0000 0.3340 0.0000 1
Mn Mn2 2 0.0000 0.0000 0.0000 1
O O3 8 0.2424 0.1644 0.1924 1
O O4 4 0.1972 0.5000 0.2175 1
] | 0.92 | 0.036 | 0.2999 | 0.042 |
MP | Sb2(SO4)3 | data_[Sb12S18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [8.9009]
_cell_length_b [8.9009]
_cell_length_c [24.3194]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Sb2(SO4)3]
_chemical_formula_sum '[Sb12 S18 O72]'
_cell_volume [1668.5827]
_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
[
Sb Sb0 6 0.0000 0.0000 0.1428 1
Sb Sb1 6 0.0000 0.0000 0.3476 1
S S2 18 0.0019 0.7086 0.7492 1
O O3 18 0.0012 0.2144 0.1966 1
O O4 18 0.0479 0.8203 0.0874 1
O O5 18 0.0852 0.5724 0.0664 1
O O6 18 0.0859 0.8476 0.7063 1
] | 3.682 | 0.008 | 0.5975 | 0.0128 |
MP | VIn3S4 | data_[V2In6S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
In 1.7800 1.5500 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [7.4701]
_cell_length_b [7.4701]
_cell_length_c [7.4701]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [VIn3S4]
_chemical_formula_sum '[V2 In6 S8]'
_cell_volume [416.8471]
_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
In In1 6 0.0000 0.0000 0.5000 1
S S2 8 0.1674 0.1674 0.8326 1
] | 1.57 | 0.128 | 0.4031 | 0.112 |
MP | Na2Zn2Se3 | data_[Na8Zn8Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P4_32_12]
_cell_length_a [7.7787]
_cell_length_b [7.7787]
_cell_length_c [11.8731]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [96]
_chemical_formula_structural [Na2Zn2Se3]
_chemical_formula_sum '[Na8 Zn8 Se12]'
_cell_volume [718.4254]
_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 0.0311 0.7500 0.9039 1
Zn Zn1 8 0.0475 0.7791 0.3677 1
Se Se2 8 0.0263 0.2607 0.6659 1
Se Se3 4 0.1869 0.1869 0.0000 1
] | 1.43 | 0.047 | 0.3839 | 0.0518 |
MP | MnTlH2OF4 | data_[Mn8Tl8H16O8F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Tl 1.6200 1.9000 1.3325
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.8457]
_cell_length_b [6.7283]
_cell_length_c [10.7545]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3724]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [MnTlH2OF4]
_chemical_formula_sum '[Mn8 Tl8 H16 O8 F32]'
_cell_volume [974.7118]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.2429 0.2500 1
Mn Mn1 4 0.2500 0.2500 0.5000 1
Tl Tl2 8 0.0825 0.2622 0.9370 1
H H3 8 0.1803 0.0924 0.7043 1
H H4 8 0.2045 0.3791 0.2473 1
O O5 8 0.2354 0.1855 0.7017 1
F F6 8 0.0709 0.0450 0.1849 1
F F7 8 0.0735 0.4404 0.1887 1
F F8 8 0.1074 0.2555 0.4373 1
F F9 8 0.2495 0.0227 0.9667 1
] | 0.628 | 0.007 | 0.2375 | 0.0115 |
MP | CaAsH3O5 | data_[Ca8As8H24O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [6.9881]
_cell_length_b [8.0184]
_cell_length_c [16.3286]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [CaAsH3O5]
_chemical_formula_sum '[Ca8 As8 H24 O40]'
_cell_volume [914.9512]
_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
[
Ca Ca0 8 0.1254 0.3172 0.9531 1
As As1 8 0.1287 0.0582 0.1091 1
H H2 8 0.0810 0.3781 0.3479 1
H H3 8 0.1846 0.4886 0.7876 1
H H4 8 0.1869 0.2652 0.6833 1
O O5 8 0.0400 0.1956 0.4267 1
O O6 8 0.0475 0.1351 0.6327 1
O O7 8 0.1219 0.4944 0.3413 1
O O8 8 0.1959 0.4407 0.5348 1
O O9 8 0.2200 0.1441 0.2014 1
] | 3.954 | 0.014 | 0.6149 | 0.0199 |
MP | MgCd(CO3)2 | data_[Mg3Cd3C6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cd 1.6900 1.5500 1.0900
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [4.8579]
_cell_length_b [4.8579]
_cell_length_c [15.7656]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [MgCd(CO3)2]
_chemical_formula_sum '[Mg3 Cd3 C6 O18]'
_cell_volume [322.2103]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 3 -0.0000 0.0000 0.5000 1
Cd Cd1 3 0.0000 0.0000 0.0000 1
C C2 6 0.0000 0.0000 0.2448 1
O O3 18 0.0313 0.7500 0.2453 1
] | 3.525 | 0.0 | 0.5869 | 0.0 |
MP | PbS | data_[Pb2S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [4.1501]
_cell_length_b [4.1501]
_cell_length_c [7.6394]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [PbS]
_chemical_formula_sum '[Pb2 S2]'
_cell_volume [113.9508]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pb Pb0 2 0.0000 0.0000 0.4895 1
S S1 2 0.3333 0.6667 0.6897 1
] | 0.595 | 0.056 | 0.2295 | 0.0594 |
MP | Li4SiO4 | data_[Li56Si14O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.6441]
_cell_length_b [6.1278]
_cell_length_c [16.8360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.9699]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li4SiO4]
_chemical_formula_sum '[Li56 Si14 O56]'
_cell_volume [1186.5986]
_cell_formula_units_Z [14]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0508 0.0294 0.2929 1
Li Li1 4 0.0793 0.5141 0.8671 1
Li Li2 4 0.1879 0.0032 0.4545 1
Li Li3 4 0.1929 0.0306 0.0149 1
Li Li4 4 0.2379 0.5393 0.5981 1
Li Li5 4 0.3341 0.0346 0.7324 1
Li Li6 4 0.3367 0.0066 0.1732 1
Li Li7 4 0.3834 0.5036 0.4082 1
Li Li8 4 0.4769 0.0057 0.8828 1
Li Li9 2 0.0055 0.7500 0.0106 1
Li Li10 2 0.0274 0.2500 0.5702 1
Li Li11 2 0.1267 0.2500 0.7114 1
Li Li12 2 0.1286 0.7500 0.1465 1
Li Li13 2 0.1401 0.7500 0.7324 1
Li Li14 2 0.2719 0.2500 0.3042 1
Li Li15 2 0.2746 0.7500 0.8597 1
Li Li16 2 0.4105 0.2500 0.0167 1
Li Li17 2 0.4173 0.7500 0.5501 1
Li Li18 2 0.4528 0.7500 0.2774 1
Si Si19 2 0.0401 0.7500 0.5788 1
Si Si20 2 0.1046 0.2500 0.1436 1
Si Si21 2 0.2018 0.7500 0.2925 1
Si Si22 2 0.2479 0.2500 0.8621 1
Si Si23 2 0.3411 0.7500 0.0062 1
Si Si24 2 0.3842 0.2500 0.5712 1
Si Si25 2 0.4773 0.7500 0.7139 1
O O26 4 0.0694 0.5314 0.6382 1
O O27 4 0.0724 0.0320 0.0838 1
O O28 4 0.2148 0.0310 0.8038 1
O O29 4 0.2176 0.5249 0.3463 1
O O30 4 0.3449 0.0277 0.5185 1
O O31 4 0.3576 0.5260 0.0605 1
O O32 4 0.4980 0.5280 0.7700 1
O O33 2 0.0076 0.2500 0.2069 1
O O34 2 0.0624 0.7500 0.2461 1
O O35 2 0.0914 0.2500 0.4704 1
O O36 2 0.1329 0.7500 0.5142 1
O O37 2 0.1557 0.2500 0.9291 1
O O38 2 0.2002 0.7500 0.9603 1
O O39 2 0.2381 0.2500 0.1874 1
O O40 2 0.2824 0.7500 0.2207 1
O O41 2 0.3040 0.2500 0.6471 1
O O42 2 0.3337 0.7500 0.6758 1
O O43 2 0.3835 0.2500 0.9015 1
O O44 2 0.4210 0.7500 0.9337 1
O O45 2 0.4442 0.2500 0.3591 1
O O46 2 0.4766 0.7500 0.3950 1
] | 5.145 | 0.003 | 0.6803 | 0.0058 |
MP | Na2Ti2O5 | data_[Na8Ti8O20]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [8.8648]
_cell_length_b [11.9552]
_cell_length_c [5.4274]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Na2Ti2O5]
_chemical_formula_sum '[Na8 Ti8 O20]'
_cell_volume [575.2036]
_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 0.0660 0.2274 0.9584 1
Na Na1 4 0.1895 0.6954 0.8762 1
Ti Ti2 4 0.0483 0.9295 0.9866 1
Ti Ti3 4 0.1065 0.5179 0.3495 1
O O4 4 0.0227 0.9436 0.3260 1
O O5 4 0.0449 0.1920 0.3888 1
O O6 4 0.0712 0.5230 0.0099 1
O O7 4 0.1632 0.6529 0.4422 1
O O8 4 0.2498 0.9083 0.9134 1
] | 3.804 | 0.036 | 0.6054 | 0.042 |
MP | NaMg30MnO32 | data_[Na1Mg30Mn1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.5123]
_cell_length_b [8.5123]
_cell_length_c [8.5858]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [NaMg30MnO32]
_chemical_formula_sum '[Na1 Mg30 Mn1 O32]'
_cell_volume [622.1225]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.5000 0.5000 0.0000 1
Mg Mg1 8 0.0000 0.2504 0.2535 1
Mg Mg2 8 0.2518 0.5000 0.2494 1
Mg Mg3 4 0.2511 0.2511 0.5000 1
Mg Mg4 4 0.2539 0.2539 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.0000 1
Mg Mg6 2 0.0000 0.5000 0.5000 1
Mg Mg7 1 0.0000 0.0000 0.5000 1
Mg Mg8 1 0.5000 0.5000 0.5000 1
Mn Mn9 1 0.0000 0.0000 0.0000 1
O O10 8 0.2493 0.2493 0.2488 1
O O11 4 0.0000 0.2358 0.0000 1
O O12 4 0.0000 0.2503 0.5000 1
O O13 4 0.0000 0.5000 0.2493 1
O O14 4 0.2349 0.5000 0.0000 1
O O15 4 0.2472 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2574 1
O O17 2 0.5000 0.5000 0.2627 1
] | 1.513 | 0.017 | 0.3954 | 0.0232 |
MP | Mg(C4N3)2 | data_[Mg3C24N18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P31m]
_cell_length_a [12.9161]
_cell_length_b [12.9161]
_cell_length_c [5.7371]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [Mg(C4N3)2]
_chemical_formula_sum '[Mg3 C24 N18]'
_cell_volume [828.8703]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.3333 0.6667 0.8919 1
Mg Mg1 1 0.0000 0.0000 0.1496 1
C C2 6 0.1068 0.6623 0.1675 1
C C3 6 0.1081 0.4251 0.7093 1
C C4 3 0.0000 0.2188 0.8395 1
C C5 3 0.0000 0.3180 0.7386 1
C C6 3 0.0000 0.6599 0.2262 1
C C7 3 0.0000 0.7640 0.2927 1
N N8 6 0.1923 0.6598 0.1086 1
N N9 6 0.1988 0.5154 0.6927 1
N N10 3 0.0000 0.1375 0.9294 1
N N11 3 0.0000 0.8524 0.3401 1
] | 3.506 | 0.275 | 0.5856 | 0.1963 |
MP | Cs3YI6 | data_[Cs12Y4I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Y 1.2200 1.8000 1.0400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [13.3377]
_cell_length_b [13.3377]
_cell_length_c [13.3377]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs3YI6]
_chemical_formula_sum '[Cs12 Y4 I24]'
_cell_volume [2372.6797]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Cs Cs1 4 0.0000 0.0000 0.5000 1
Y Y2 4 0.0000 0.0000 0.0000 1
I I3 24 0.0000 0.0000 0.2271 1
] | 3.356 | 0.031 | 0.575 | 0.0374 |
MP | K5Na3Ta4Nb4O24 | data_[K10Na6Ta8Nb8O48]
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
Ta 1.5000 1.4500 0.8200
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.3794]
_cell_length_b [11.3795]
_cell_length_c [8.0459]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0003]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [K5Na3Ta4Nb4O24]
_chemical_formula_sum '[K10 Na6 Ta8 Nb8 O48]'
_cell_volume [1041.8736]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.5000 0.2499 0.7499 1
K K1 2 0.2499 0.5000 0.7499 1
K K2 2 0.2501 0.0000 0.2501 1
K K3 2 0.2501 0.0000 0.7499 1
Na Na4 4 0.0000 0.2500 0.2500 1
Na Na5 2 0.2500 0.5000 0.2500 1
Ta Ta6 4 0.2500 0.2502 0.0007 1
Ta Ta7 2 0.4998 0.5000 0.4993 1
Ta Ta8 2 0.4998 0.5000 0.0007 1
Nb Nb9 4 0.2500 0.2502 0.4993 1
Nb Nb10 2 0.0002 0.5000 0.0007 1
Nb Nb11 2 0.0002 0.5000 0.4993 1
O O12 4 0.1241 0.1248 0.4992 1
O O13 4 0.1246 0.1253 0.0008 1
O O14 4 0.1251 0.3750 0.4985 1
O O15 4 0.1256 0.3745 0.0015 1
O O16 4 0.2500 0.2501 0.7511 1
O O17 4 0.2500 0.2507 0.2489 1
O O18 4 0.3748 0.1259 0.0008 1
O O19 4 0.3750 0.3751 0.0015 1
O O20 4 0.3753 0.1254 0.4992 1
O O21 4 0.3755 0.3756 0.4985 1
O O22 2 0.0001 0.5000 0.7502 1
O O23 2 0.0007 0.5000 0.2499 1
O O24 2 0.4993 0.5000 0.2498 1
O O25 2 0.4999 0.5000 0.7502 1
] | 1.607 | 0.017 | 0.408 | 0.0232 |
MP | Fe(PO3)4 | data_[Fe4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [13.0805]
_cell_length_b [8.3836]
_cell_length_c [9.4119]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Fe(PO3)4]
_chemical_formula_sum '[Fe4 P16 O48]'
_cell_volume [1032.1206]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.0000 0.3631 0.7500 1
P P1 8 0.1479 0.4602 0.0161 1
P P2 8 0.1481 0.1868 0.5156 1
O O3 8 0.0690 0.4691 0.1323 1
O O4 8 0.0697 0.1959 0.6334 1
O O5 8 0.1159 0.0940 0.3872 1
O O6 8 0.1216 0.3682 0.8840 1
O O7 8 0.1853 0.3637 0.4723 1
O O8 8 0.2488 0.3843 0.0853 1
] | 0.011 | 0.056 | 0.0114 | 0.0594 |
MP | K2TeO3 | data_[K4Te2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [6.4050]
_cell_length_b [6.4050]
_cell_length_c [7.2037]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [K2TeO3]
_chemical_formula_sum '[K4 Te2 O6]'
_cell_volume [255.9298]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.3333 0.6667 0.6242 1
K K1 1 0.0000 0.0000 0.0000 1
K K2 1 0.0000 0.0000 0.5000 1
Te Te3 2 0.3333 0.6667 0.1459 1
O O4 6 0.1039 0.7240 0.2642 1
] | 3.577 | 0.0 | 0.5905 | 0.0 |
MP | KSi4H27(C3O)3 | data_[K24Si96H648C216O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [15.7333]
_cell_length_b [15.7333]
_cell_length_c [66.7249]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [KSi4H27(C3O)3]
_chemical_formula_sum '[K24 Si96 H648 C216 O72]'
_cell_volume [14304.0386]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 18 0.0013 0.8285 0.2358 1
K K1 6 0.0000 0.0000 0.2914 1
Si Si2 18 0.0017 0.7891 0.7331 1
Si Si3 18 0.0136 0.5294 0.0584 1
Si Si4 18 0.0187 0.4057 0.5796 1
Si Si5 18 0.0562 0.5776 0.3699 1
Si Si6 18 0.0583 0.1526 0.1824 1
Si Si7 6 0.0000 0.0000 0.1981 1
H H8 18 0.0001 0.1795 0.4173 1
H H9 18 0.0017 0.1684 0.5927 1
H H10 18 0.0027 0.1749 0.8457 1
H H11 18 0.0032 0.7301 0.8227 1
H H12 18 0.0038 0.3509 0.9866 1
H H13 18 0.0041 0.3912 0.8856 1
H H14 18 0.0065 0.4075 0.1540 1
H H15 18 0.0083 0.5245 0.0210 1
H H16 18 0.0166 0.1197 0.6649 1
H H17 18 0.0167 0.7539 0.0274 1
H H18 18 0.0233 0.4165 0.3839 1
H H19 18 0.0237 0.1653 0.9331 1
H H20 18 0.0257 0.6221 0.7853 1
H H21 18 0.0267 0.6299 0.2467 1
H H22 18 0.0299 0.2156 0.6176 1
H H23 18 0.0301 0.2640 0.5661 1
H H24 18 0.0318 0.7750 0.6042 1
H H25 18 0.0333 0.5285 0.1472 1
H H26 18 0.0358 0.5998 0.6397 1
H H27 18 0.0423 0.4512 0.1289 1
H H28 18 0.0448 0.8644 0.8985 1
H H29 18 0.0488 0.9123 0.3864 1
H H30 18 0.0494 0.4455 0.6603 1
H H31 18 0.0503 0.8556 0.6591 1
H H32 18 0.0515 0.1185 0.1458 1
H H33 18 0.0531 0.8694 0.0884 1
H H34 18 0.0567 0.7886 0.8800 1
H H35 18 0.0596 0.4544 0.0304 1
H H36 18 0.0686 0.8133 0.8028 1
H H37 18 0.0700 0.5945 0.9690 1
H H38 18 0.0721 0.5858 0.7339 1
H H39 18 0.0748 0.2497 0.6672 1
H H40 18 0.0815 0.2140 0.8788 1
H H41 18 0.0863 0.5410 0.8167 1
H H42 18 0.0868 0.5785 0.6178 1
H H43 18 0.0892 0.5706 0.4949 1
C C44 18 0.0002 0.5482 0.8581 1
C C45 18 0.0012 0.4726 0.0328 1
C C46 18 0.0045 0.2456 0.4106 1
C C47 18 0.0142 0.3187 0.5595 1
C C48 18 0.0175 0.5590 0.6255 1
C C49 18 0.0202 0.8143 0.0764 1
C C50 18 0.0227 0.3949 0.6474 1
C C51 18 0.0286 0.8388 0.3921 1
C C52 18 0.0365 0.8071 0.8177 1
C C53 18 0.0683 0.8932 0.1557 1
C C54 18 0.0854 0.1859 0.6693 1
C C55 18 0.0913 0.5693 0.5558 1
O O56 18 0.0097 0.4469 0.0758 1
O O57 18 0.0119 0.4991 0.5678 1
O O58 18 0.0680 0.8922 0.6895 1
O O59 18 0.0797 0.8464 0.1973 1
] | 2.749 | 0.169 | 0.5276 | 0.1378 |
MP | Bi2SeO5 | data_[Bi16Se8O40]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Aem2]
_cell_length_a [11.6130]
_cell_length_b [16.6243]
_cell_length_c [5.5698]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [39]
_chemical_formula_structural [Bi2SeO5]
_chemical_formula_sum '[Bi16 Se8 O40]'
_cell_volume [1075.2860]
_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
[
Bi Bi0 8 0.3908 0.0848 0.0134 1
Bi Bi1 4 0.1286 0.2500 0.0082 1
Bi Bi2 4 0.3856 0.2500 0.4780 1
Se Se3 8 0.1434 0.0893 0.5167 1
O O4 8 0.0796 0.1508 0.3032 1
O O5 8 0.2079 0.1571 0.7175 1
O O6 8 0.2661 0.0535 0.3799 1
O O7 8 0.4925 0.1624 0.2756 1
O O8 4 0.3008 0.2500 0.1147 1
O O9 4 0.5000 0.0000 0.2340 1
] | 2.842 | 0.0 | 0.5354 | 0.0 |
MP | H5CN9O4 | data_[H40C8N72O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [16.0663]
_cell_length_b [10.3354]
_cell_length_c [10.4663]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7827]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5CN9O4]
_chemical_formula_sum '[H40 C8 N72 O32]'
_cell_volume [1645.3893]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0394 0.6110 0.6926 1
H H1 4 0.0503 0.7257 0.1491 1
H H2 4 0.1065 0.1634 0.0735 1
H H3 4 0.1577 0.6933 0.9849 1
H H4 4 0.1742 0.1108 0.2224 1
H H5 4 0.3054 0.1747 0.5474 1
H H6 4 0.3482 0.5838 0.3306 1
H H7 4 0.3849 0.1194 0.4900 1
H H8 4 0.4483 0.5516 0.6055 1
H H9 4 0.4491 0.1092 0.1635 1
C C10 4 0.1182 0.6404 0.5781 1
C C11 4 0.3781 0.0799 0.9673 1
N N12 4 0.0634 0.6784 0.6414 1
N N13 4 0.0661 0.0444 0.6593 1
N N14 4 0.1042 0.5234 0.0793 1
N N15 4 0.1236 0.0858 0.1375 1
N N16 4 0.1433 0.0463 0.5020 1
N N17 4 0.1472 0.5173 0.5743 1
N N18 4 0.1579 0.7078 0.5036 1
N N19 4 0.2040 0.5136 0.5002 1
N N20 4 0.2097 0.6280 0.4580 1
N N21 4 0.2903 0.0929 0.7545 1
N N22 4 0.2904 0.2053 0.8050 1
N N23 4 0.3440 0.0139 0.8508 1
N N24 4 0.3448 0.2012 0.9362 1
N N25 4 0.3615 0.1986 0.5265 1
N N26 4 0.3627 0.6690 0.8537 1
N N27 4 0.4117 0.7408 0.9639 1
N N28 4 0.4314 0.0431 0.0860 1
N N29 4 0.4457 0.6761 0.0837 1
O O30 4 0.0315 0.5311 0.2228 1
O O31 4 0.0644 0.1637 0.6707 1
O O32 4 0.1439 0.1656 0.4896 1
O O33 4 0.1803 0.5283 0.9410 1
O O34 4 0.3215 0.7419 0.7574 1
O O35 4 0.3618 0.5494 0.8449 1
O O36 4 0.4269 0.5640 0.1074 1
O O37 4 0.4975 0.7466 0.1736 1
] | 2.951 | 0.576 | 0.5443 | 0.3243 |
MP | Li2Ti4O9 | data_[Li4Ti8O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3c1]
_cell_length_a [5.0731]
_cell_length_b [5.0731]
_cell_length_c [13.9751]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [165]
_chemical_formula_structural [Li2Ti4O9]
_chemical_formula_sum '[Li4 Ti8 O18]'
_cell_volume [311.4837]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.1442 1
Ti Ti1 4 0.3333 0.6667 0.0249 1
Ti Ti2 4 0.3333 0.6667 0.3124 1
O O3 12 0.0249 0.3840 0.9186 1
O O4 6 0.0000 0.3421 0.2500 1
] | 2.892 | 0.013 | 0.5396 | 0.0188 |
MP | KLiZn3O4 | data_[K2Li2Zn6O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.7213]
_cell_length_b [3.3639]
_cell_length_c [8.2771]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.4212]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [KLiZn3O4]
_chemical_formula_sum '[K2 Li2 Zn6 O8]'
_cell_volume [233.0884]
_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 0.0050 0.0000 0.0037 1
Li Li1 2 0.3199 0.5000 0.1874 1
Zn Zn2 2 0.1227 0.5000 0.4390 1
Zn Zn3 2 0.1969 0.0000 0.8388 1
Zn Zn4 2 0.3699 0.0000 0.5407 1
O O5 2 0.0955 0.5000 0.8233 1
O O6 2 0.2267 0.0000 0.6298 1
O O7 2 0.2651 0.5000 0.3682 1
O O8 2 0.3983 0.0000 0.1691 1
] | 1.643 | 0.0 | 0.4126 | 0.0 |
MP | Sr4Ta2O9 | data_[Sr8Ta4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3c1]
_cell_length_a [5.9461]
_cell_length_b [5.9461]
_cell_length_c [15.3865]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [165]
_chemical_formula_structural [Sr4Ta2O9]
_chemical_formula_sum '[Sr8 Ta4 O18]'
_cell_volume [471.1313]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.3333 0.6667 0.5278 1
Sr Sr1 4 0.3333 0.6667 0.8011 1
Ta Ta2 4 0.0000 0.0000 0.1495 1
O O3 12 0.0399 0.3093 0.4071 1
O O4 6 0.0000 0.2484 0.7500 1
] | 4.143 | 0.032 | 0.6264 | 0.0383 |
MP | Gd2Si2O7 | data_[Gd8Si8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6230]
_cell_length_b [6.7485]
_cell_length_c [12.7287]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1563]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Gd2Si2O7]
_chemical_formula_sum '[Gd8 Si8 O28]'
_cell_volume [540.5859]
_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 4 0.1576 0.6701 0.3487 1
Gd Gd1 4 0.4721 0.6112 0.1371 1
Si Si2 4 0.1035 0.1713 0.4145 1
Si Si3 4 0.2885 0.0817 0.1114 1
O O4 4 0.0924 0.2222 0.0315 1
O O5 4 0.1282 0.5949 0.1613 1
O O6 4 0.1986 0.0187 0.2124 1
O O7 4 0.2166 0.1693 0.8540 1
O O8 4 0.2752 0.5151 0.9503 1
O O9 4 0.3364 0.6050 0.5426 1
O O10 4 0.4979 0.2237 0.1682 1
] | 2.905 | 0.03 | 0.5406 | 0.0364 |
MP | Li2NiO2 | data_[Li6Ni3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.0711]
_cell_length_b [3.0711]
_cell_length_c [19.2268]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li2NiO2]
_chemical_formula_sum '[Li6 Ni3 O6]'
_cell_volume [157.0459]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 6 0.0000 0.0000 0.2372 1
Ni Ni1 3 0.0000 0.0000 0.0000 1
O O2 6 0.0000 0.0000 0.3965 1
] | 1.938 | 0.081 | 0.4482 | 0.079 |
MP | TbAsSe | data_[Tb4As4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
As 2.1800 1.1500 0.6600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [17.6334]
_cell_length_b [3.9224]
_cell_length_c [3.9474]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TbAsSe]
_chemical_formula_sum '[Tb4 As4 Se4]'
_cell_volume [273.0261]
_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
[
Tb Tb0 4 0.1394 0.7500 0.7699 1
As As1 4 0.0020 0.7500 0.2867 1
Se Se2 4 0.1877 0.2500 0.2687 1
] | 0.075 | 0.0 | 0.0516 | 0.0 |
MP | ZrPbO3 | data_[Zr4Pb4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.9274]
_cell_length_b [8.3543]
_cell_length_c [5.8893]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ZrPbO3]
_chemical_formula_sum '[Zr4 Pb4 O12]'
_cell_volume [291.6364]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.0000 0.0000 0.0000 1
Pb Pb1 4 0.0239 0.2500 0.4931 1
O O2 8 0.2125 0.5402 0.7115 1
O O3 4 0.0158 0.7500 0.0772 1
] | 2.921 | 0.035 | 0.5419 | 0.0411 |
MP | SmZnAgAs2 | data_[Sm1Zn1Ag1As2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Zn 1.6500 1.3500 0.8800
Ag 1.9300 1.6000 1.0867
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.2985]
_cell_length_b [4.2985]
_cell_length_c [6.9241]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [SmZnAgAs2]
_chemical_formula_sum '[Sm1 Zn1 Ag1 As2]'
_cell_volume [110.7959]
_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
[
Sm Sm0 1 0.0000 0.0000 0.9852 1
Zn Zn1 1 0.6667 0.3333 0.3751 1
Ag Ag2 1 0.3333 0.6667 0.6364 1
As As3 1 0.3333 0.6667 0.2444 1
As As4 1 0.6667 0.3333 0.7589 1
] | 0.156 | 0.04 | 0.0901 | 0.0456 |
MP | Mn2ZnH12(NO2)4 | data_[Mn8Zn4H48N16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Zn 1.6500 1.3500 0.8800
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 [F-43m]
_cell_length_a [10.5451]
_cell_length_b [10.5451]
_cell_length_c [10.5451]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Mn2ZnH12(NO2)4]
_chemical_formula_sum '[Mn8 Zn4 H48 N16 O32]'
_cell_volume [1172.6067]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.0000 0.5000 1
Mn Mn1 4 0.2500 0.2500 0.7500 1
Zn Zn2 4 0.0000 0.0000 0.0000 1
H H3 48 0.0963 0.0963 0.2073 1
N N4 16 0.1128 0.1128 0.1128 1
O O5 16 0.0888 0.4112 0.0888 1
O O6 16 0.1614 0.1614 0.8386 1
] | 1.524 | 0.385 | 0.3969 | 0.2482 |
MP | Rb6Br4O | data_[Rb36Br24O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [13.3611]
_cell_length_b [13.3611]
_cell_length_c [16.7569]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Rb6Br4O]
_chemical_formula_sum '[Rb36 Br24 O6]'
_cell_volume [2590.6435]
_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
[
Rb Rb0 36 0.0257 0.1791 0.4042 1
Br Br1 18 0.0000 0.3710 0.2500 1
Br Br2 6 0.0000 0.0000 0.2500 1
O O3 6 0.0000 0.0000 0.0000 1
] | 1.531 | 0.0 | 0.3979 | 0.0 |
MP | Cs3AlP2 | data_[Cs24Al8P16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.4227]
_cell_length_b [8.7676]
_cell_length_c [19.2327]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.3602]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs3AlP2]
_chemical_formula_sum '[Cs24 Al8 P16]'
_cell_volume [1894.7421]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0822 0.5580 0.7440 1
Cs Cs1 4 0.1501 0.0246 0.4674 1
Cs Cs2 4 0.2642 0.5867 0.4212 1
Cs Cs3 4 0.2898 0.6187 0.1611 1
Cs Cs4 4 0.3607 0.2427 0.7889 1
Cs Cs5 4 0.3762 0.0687 0.1115 1
Al Al6 4 0.0433 0.1127 0.0545 1
Al Al7 4 0.4639 0.5534 0.9274 1
P P8 4 0.0538 0.6563 0.5627 1
P P9 4 0.1036 0.2130 0.6399 1
P P10 4 0.4045 0.6387 0.8146 1
P P11 4 0.4937 0.2020 0.4683 1
] | 1.182 | 0.0 | 0.3461 | 0.0 |
MP | Li4NbFe(WO6)2 | data_[Li4Nb1Fe1W2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
Fe 1.8300 1.4000 0.8525
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1806]
_cell_length_b [5.4889]
_cell_length_c [7.5757]
_cell_angle_alpha [94.5530]
_cell_angle_beta [90.0810]
_cell_angle_gamma [90.1098]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4NbFe(WO6)2]
_chemical_formula_sum '[Li4 Nb1 Fe1 W2 O12]'
_cell_volume [214.7388]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0009 0.4105 0.2714 1
Li Li1 1 0.4981 0.9365 0.8062 1
Li Li2 1 0.5043 0.9743 0.2514 1
Li Li3 1 0.9951 0.4133 0.8077 1
Nb Nb4 1 0.5014 0.4832 0.5133 1
Fe Fe5 1 0.9996 0.9912 0.0008 1
W W6 1 0.5056 0.5029 0.0104 1
W W7 1 0.9970 0.9816 0.4984 1
O O8 1 0.1193 0.0186 0.7333 1
O O9 1 0.1829 0.6968 0.4289 1
O O10 1 0.1972 0.3245 0.0483 1
O O11 1 0.3067 0.1955 0.4293 1
O O12 1 0.3213 0.8147 0.0457 1
O O13 1 0.3725 0.5125 0.7474 1
O O14 1 0.6241 0.5160 0.2472 1
O O15 1 0.6844 0.8271 0.5550 1
O O16 1 0.6930 0.2135 0.9344 1
O O17 1 0.7929 0.6971 0.9290 1
O O18 1 0.8190 0.3202 0.5552 1
O O19 1 0.8845 0.0277 0.2577 1
] | 2.299 | 0.022 | 0.4864 | 0.0285 |
MP | Li7(NiO2)9 | data_[Li7Ni9O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.8319]
_cell_length_b [6.4252]
_cell_length_c [8.6392]
_cell_angle_alpha [77.1378]
_cell_angle_beta [89.4831]
_cell_angle_gamma [75.8873]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li7(NiO2)9]
_chemical_formula_sum '[Li7 Ni9 O18]'
_cell_volume [305.7200]
_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 0.0050 0.9950 0.3286 1
Li Li1 2 0.3385 0.6547 0.5542 1
Li Li2 2 0.3439 0.6599 0.8999 1
Li Li3 1 0.0000 0.0000 0.0000 1
Ni Ni4 2 0.1609 0.3338 0.1118 1
Ni Ni5 2 0.1644 0.3329 0.4405 1
Ni Ni6 2 0.1696 0.3323 0.7773 1
Ni Ni7 2 0.4879 0.9973 0.3325 1
Ni Ni8 1 0.5000 0.0000 0.0000 1
O O9 2 0.0587 0.6643 0.7206 1
O O10 2 0.0663 0.6473 0.4068 1
O O11 2 0.0672 0.6490 0.0443 1
O O12 2 0.2337 0.0280 0.1578 1
O O13 2 0.2560 0.0195 0.4894 1
O O14 2 0.2918 0.9993 0.8305 1
O O15 2 0.3861 0.3148 0.2778 1
O O16 2 0.3914 0.3220 0.9620 1
O O17 2 0.3977 0.3185 0.5927 1
] | 0.355 | 0.015 | 0.1628 | 0.021 |
MP | Zn2InGaO5 | data_[Zn4In2Ga2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
In 1.7800 1.5500 0.9400
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.3461]
_cell_length_b [3.3461]
_cell_length_c [22.7455]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Zn2InGaO5]
_chemical_formula_sum '[Zn4 In2 Ga2 O10]'
_cell_volume [220.5497]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.3333 0.6667 0.6354 1
In In1 2 0.0000 0.0000 0.0000 1
Ga Ga2 2 0.0000 0.0000 0.2500 1
O O3 4 0.0000 0.0000 0.1622 1
O O4 4 0.3333 0.6667 0.5481 1
O O5 2 0.3333 0.6667 0.7500 1
] | 1.152 | 0.013 | 0.3412 | 0.0188 |
MP | Ag2GeO3 | data_[Ag8Ge4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.7547]
_cell_length_b [7.1406]
_cell_length_c [10.5523]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Ag2GeO3]
_chemical_formula_sum '[Ag8 Ge4 O12]'
_cell_volume [358.2650]
_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
[
Ag Ag0 4 0.0197 0.8931 0.7208 1
Ag Ag1 4 0.0964 0.8779 0.3760 1
Ge Ge2 4 0.0326 0.3687 0.4360 1
O O3 4 0.1271 0.0861 0.0391 1
O O4 4 0.2046 0.3593 0.2869 1
O O5 4 0.2166 0.6764 0.0613 1
] | 0.212 | 0.036 | 0.1129 | 0.042 |
MP | Dy4Si2S3O7 | data_[Dy32Si16S24O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [11.7351]
_cell_length_b [11.7351]
_cell_length_c [13.6942]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [Dy4Si2S3O7]
_chemical_formula_sum '[Dy32 Si16 S24 O56]'
_cell_volume [1885.8582]
_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
[
Dy Dy0 16 0.0000 0.2357 0.9666 1
Dy Dy1 16 0.1722 0.1722 0.5000 1
Si Si2 16 0.0000 0.1251 0.7210 1
S S3 16 0.1463 0.2500 0.1250 1
S S4 4 0.0000 0.0000 0.0000 1
S S5 4 0.0000 0.0000 0.5000 1
O O6 32 0.1234 0.1413 0.6666 1
O O7 16 0.0000 0.2326 0.7992 1
O O8 8 0.0000 0.0000 0.2257 1
] | 2.68 | 0.015 | 0.5217 | 0.021 |
MP | SnIr2Se5 | data_[Sn2Ir4Se10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Ir 2.2000 1.3500 0.7650
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.7737]
_cell_length_b [3.8192]
_cell_length_c [12.7652]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.9537]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [SnIr2Se5]
_chemical_formula_sum '[Sn2 Ir4 Se10]'
_cell_volume [370.7664]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 2 0.1662 0.5000 0.3406 1
Ir Ir1 2 0.2497 0.5000 0.1488 1
Ir Ir2 2 0.2540 0.0000 0.8488 1
Se Se3 2 0.0447 0.0000 0.1059 1
Se Se4 2 0.1891 0.5000 0.7152 1
Se Se5 2 0.2478 0.0000 0.4751 1
Se Se6 2 0.3331 0.5000 0.9724 1
Se Se7 2 0.4609 0.0000 0.2201 1
] | 0.423 | 0.0 | 0.1834 | 0.0 |
MP | LaPb8N7O33 | data_[La4Pb32N28O132]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Pb 2.3300 1.8000 1.1225
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [12.2293]
_cell_length_b [29.5887]
_cell_length_c [9.7217]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.6221]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [LaPb8N7O33]
_chemical_formula_sum '[La4 Pb32 N28 O132]'
_cell_volume [3292.3934]
_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 0.4513 0.3745 0.8136 1
Pb Pb1 4 0.1427 0.3612 0.4741 1
Pb Pb2 4 0.1632 0.3830 0.8490 1
Pb Pb3 4 0.1635 0.0188 0.3489 1
Pb Pb4 4 0.2454 0.1387 0.2446 1
Pb Pb5 4 0.2583 0.4786 0.5744 1
Pb Pb6 4 0.2597 0.2664 0.7839 1
Pb Pb7 4 0.2749 0.1108 0.6415 1
Pb Pb8 4 0.3996 0.6895 0.6637 1
N N9 4 0.0907 0.4494 0.1865 1
N N10 4 0.1424 0.1436 0.8703 1
N N11 4 0.2479 0.2664 0.3726 1
N N12 4 0.3513 0.0336 0.1245 1
N N13 4 0.4392 0.1979 0.1143 1
N N14 4 0.4430 0.4410 0.3261 1
N N15 4 0.4637 0.1949 0.5951 1
O O16 4 0.0144 0.2710 0.6676 1
O O17 4 0.0232 0.2716 0.0833 1
O O18 4 0.0326 0.4316 0.2569 1
O O19 4 0.0580 0.4484 0.0493 1
O O20 4 0.0960 0.0874 0.2213 1
O O21 4 0.1005 0.1668 0.9480 1
O O22 4 0.1063 0.0725 0.4924 1
O O23 4 0.1248 0.1573 0.7368 1
O O24 4 0.1349 0.4260 0.6227 1
O O25 4 0.1658 0.1498 0.4299 1
O O26 4 0.1876 0.4696 0.2601 1
O O27 4 0.1895 0.2569 0.4519 1
O O28 4 0.1998 0.1081 0.9165 1
O O29 4 0.2178 0.3090 0.9696 1
O O30 4 0.2376 0.3396 0.7084 1
O O31 4 0.2691 0.9910 0.6392 1
O O32 4 0.2746 0.3085 0.3616 1
O O33 4 0.2820 0.2373 0.3026 1
O O34 4 0.2916 0.0788 0.4285 1
O O35 4 0.3095 0.4039 0.5544 1
O O36 4 0.3332 0.4439 0.7961 1
O O37 4 0.3357 0.2081 0.0377 1
O O38 4 0.3559 0.3731 0.0080 1
O O39 4 0.3781 0.0283 0.0122 1
O O40 4 0.4019 0.9377 0.7212 1
O O41 4 0.4086 0.1960 0.6842 1
O O42 4 0.4133 0.4010 0.3344 1
O O43 4 0.4276 0.6970 0.4384 1
O O44 4 0.4459 0.4565 0.2045 1
O O45 4 0.4593 0.1598 0.5194 1
O O46 4 0.4678 0.1566 0.1392 1
O O47 4 0.4711 0.5332 0.9365 1
O O48 4 0.4919 0.6880 0.1644 1
] | 0.001 | 0.339 | 0.0017 | 0.2274 |
MP | Li2VF4 | data_[Li8V4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.2347]
_cell_length_b [6.2967]
_cell_length_c [11.1067]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.7657]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2VF4]
_chemical_formula_sum '[Li8 V4 F16]'
_cell_volume [323.9441]
_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 0.1090 0.5925 0.3611 1
Li Li1 4 0.1935 0.0877 0.4586 1
V V2 4 0.4911 0.6738 0.7448 1
F F3 4 0.0401 0.6805 0.6474 1
F F4 4 0.0614 0.1553 0.6163 1
F F5 4 0.4655 0.0703 0.3731 1
F F6 4 0.4776 0.5816 0.3709 1
] | 2.62 | 0.06 | 0.5164 | 0.0626 |
MP | AlIO | data_[Al4I4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [5.8512]
_cell_length_b [9.8307]
_cell_length_c [5.1044]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [AlIO]
_chemical_formula_sum '[Al4 I4 O4]'
_cell_volume [293.6121]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.0988 0.0763 0.9904 1
I I1 4 0.0015 0.6842 0.5924 1
O O2 4 0.1280 0.0276 0.6462 1
] | 1.657 | 0.058 | 0.4144 | 0.061 |
MP | LiCa2HC3 | data_[Li2Ca4H2C6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ca 1.0000 1.8000 1.1400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [6.8175]
_cell_length_b [6.8175]
_cell_length_c [3.7760]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [LiCa2HC3]
_chemical_formula_sum '[Li2 Ca4 H2 C6]'
_cell_volume [175.5054]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1
Ca Ca1 4 0.1817 0.3183 0.5000 1
H H2 2 0.0000 0.0000 0.5000 1
C C3 4 0.1380 0.6380 0.0000 1
C C4 2 0.0000 0.5000 0.0000 1
] | 1.299 | 0.0 | 0.3646 | 0.0 |
MP | Sm2B4O9 | data_[Sm4B8O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.2753]
_cell_length_b [6.5685]
_cell_length_c [7.6130]
_cell_angle_alpha [102.1020]
_cell_angle_beta [96.9053]
_cell_angle_gamma [102.4608]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sm2B4O9]
_chemical_formula_sum '[Sm4 B8 O18]'
_cell_volume [295.0693]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 2 0.1131 0.3233 0.6424 1
Sm Sm1 2 0.4529 0.9077 0.7158 1
B B2 2 0.0050 0.8501 0.8135 1
B B3 2 0.2713 0.6649 0.0191 1
B B4 2 0.3384 0.3225 0.0745 1
B B5 2 0.3738 0.6424 0.3465 1
O O6 2 0.0652 0.9501 0.6787 1
O O7 2 0.1405 0.7188 0.8614 1
O O8 2 0.1860 0.1377 0.1184 1
O O9 2 0.2224 0.5941 0.4742 1
O O10 2 0.2283 0.4321 0.9618 1
O O11 2 0.2396 0.7346 0.2085 1
O O12 2 0.4245 0.1864 0.5597 1
O O13 2 0.4571 0.4631 0.2511 1
O O14 2 0.4954 0.2161 0.9838 1
] | 5.427 | 0.01 | 0.6937 | 0.0152 |
MP | Ca2ZnGe2O7 | data_[Ca4Zn2Ge4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Zn 1.6500 1.3500 0.8800
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-42_1m]
_cell_length_a [8.0642]
_cell_length_b [8.0642]
_cell_length_c [5.2289]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [113]
_chemical_formula_structural [Ca2ZnGe2O7]
_chemical_formula_sum '[Ca4 Zn2 Ge4 O14]'
_cell_volume [340.0446]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.1671 0.3329 0.4914 1
Zn Zn1 2 0.0000 0.0000 0.0000 1
Ge Ge2 4 0.1449 0.6449 0.9433 1
O O3 8 0.0872 0.8265 0.7744 1
O O4 4 0.1400 0.6400 0.2753 1
O O5 2 0.0000 0.5000 0.7958 1
] | 3.049 | 0.027 | 0.5521 | 0.0335 |
MP | Sr2VO4 | data_[Sr16V8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [14.2589]
_cell_length_b [5.9043]
_cell_length_c [10.2362]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Sr2VO4]
_chemical_formula_sum '[Sr16 V8 O32]'
_cell_volume [861.7792]
_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
[
Sr Sr0 4 0.0497 0.7254 0.7726 1
Sr Sr1 4 0.1203 0.6902 0.4178 1
Sr Sr2 4 0.1300 0.2297 0.9958 1
Sr Sr3 4 0.2059 0.1932 0.6420 1
V V4 4 0.0274 0.7775 0.1262 1
V V5 4 0.2232 0.1958 0.2868 1
O O6 4 0.0115 0.5648 0.0031 1
O O7 4 0.0263 0.9641 0.5565 1
O O8 4 0.0474 0.2862 0.7686 1
O O9 4 0.1214 0.3582 0.2394 1
O O10 4 0.1388 0.8793 0.1908 1
O O11 4 0.1988 0.6331 0.6431 1
O O12 4 0.2081 0.9502 0.8481 1
O O13 4 0.2429 0.0053 0.4240 1
] | 1.544 | 0.096 | 0.3996 | 0.09 |
MP | Cs2NaAlCl6 | data_[Cs8Na4Al4Cl24]
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
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.4552]
_cell_length_b [10.4552]
_cell_length_c [10.4552]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2NaAlCl6]
_chemical_formula_sum '[Cs8 Na4 Al4 Cl24]'
_cell_volume [1142.8705]
_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
Cl Cl3 24 0.0000 0.0000 0.2261 1
] | 4.121 | 0.036 | 0.6251 | 0.042 |
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