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 | Mn2NiO3 | data_[Mn2Ni1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.1319]
_cell_length_b [3.1319]
_cell_length_c [7.6050]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Mn2NiO3]
_chemical_formula_sum '[Mn2 Ni1 O3]'
_cell_volume [64.6019]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.3333 0.6667 0.6735 1
Ni Ni1 1 0.0000 0.0000 0.0000 1
O O2 2 0.3333 0.6667 0.1539 1
O O3 1 0.0000 0.0000 0.5000 1
] | 0.621 | 0.077 | 0.2359 | 0.076 |
MP | CaMg3(SiO3)4 | data_[Ca2Mg6Si8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [9.8788]
_cell_length_b [8.9953]
_cell_length_c [5.3168]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7268]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [CaMg3(SiO3)4]
_chemical_formula_sum '[Ca2 Mg6 Si8 O24]'
_cell_volume [450.0338]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.2997 0.5000 1
Mg Mg1 2 0.0000 0.0954 0.0000 1
Mg Mg2 2 0.0000 0.7456 0.0000 1
Mg Mg3 2 0.0000 0.9066 0.5000 1
Si Si4 4 0.2082 0.5914 0.4997 1
Si Si5 4 0.2106 0.4061 0.0073 1
O O6 4 0.1160 0.9079 0.8946 1
O O7 4 0.1190 0.0904 0.3981 1
O O8 4 0.1239 0.7437 0.3897 1
O O9 4 0.1367 0.2474 0.9233 1
O O10 4 0.1494 0.5143 0.7358 1
O O11 4 0.1498 0.4753 0.2422 1
] | 4.702 | 0.017 | 0.6578 | 0.0232 |
MP | LiNiSnO4 | data_[Li1Ni1Sn1O4]
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
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [5.1871]
_cell_length_b [3.0450]
_cell_length_c [5.3277]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2841]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [LiNiSnO4]
_chemical_formula_sum '[Li1 Ni1 Sn1 O4]'
_cell_volume [80.3480]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0000 0.0000 0.0000 1
Ni Ni1 1 0.5000 0.5000 0.0000 1
Sn Sn2 1 0.5000 0.0000 0.5000 1
O O3 2 0.2715 0.5000 0.2679 1
O O4 2 0.3009 0.0000 0.7979 1
] | 0.303 | 0.069 | 0.1458 | 0.0698 |
MP | Li3V2FeO6 | data_[Li6V4Fe2O12]
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
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.1268]
_cell_length_b [2.9735]
_cell_length_c [5.9784]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.6591]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3V2FeO6]
_chemical_formula_sum '[Li6 V4 Fe2 O12]'
_cell_volume [226.7560]
_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 0.1645 0.5000 0.3319 1
Li Li1 2 0.0000 0.0000 0.0000 1
V V2 4 0.1665 0.5000 0.8337 1
Fe Fe3 2 0.0000 0.0000 0.5000 1
O O4 4 0.0039 0.5000 0.7379 1
O O5 4 0.1623 0.0000 0.5969 1
O O6 4 0.1699 0.0000 0.0705 1
] | 1.074 | 0.014 | 0.328 | 0.0199 |
MP | KCrF6 | data_[K3Cr3F18]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [7.5541]
_cell_length_b [7.5541]
_cell_length_c [7.3713]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [KCrF6]
_chemical_formula_sum '[K3 Cr3 F18]'
_cell_volume [364.2842]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 3 0.0000 0.0000 0.0000 1
Cr Cr1 3 0.0000 0.0000 0.5000 1
F F2 18 0.0904 0.2235 0.6415 1
] | 1.398 | 0.0 | 0.3793 | 0.0 |
MP | Na2Li8U11(WO22)2 | data_[Na2Li8U11W2O44]
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
U 1.3800 1.7500 0.9913
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9956]
_cell_length_b [11.3234]
_cell_length_c [12.2986]
_cell_angle_alpha [99.0210]
_cell_angle_beta [106.2740]
_cell_angle_gamma [90.0832]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na2Li8U11(WO22)2]
_chemical_formula_sum '[Na2 Li8 U11 W2 O44]'
_cell_volume [922.5627]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0053 0.3043 0.9944 1
Li Li1 2 0.1817 0.4294 0.4991 1
Li Li2 2 0.2048 0.7345 0.5099 1
Li Li3 2 0.2682 0.1199 0.4846 1
Li Li4 2 0.4800 0.8610 0.0141 1
U U5 2 0.1979 0.9551 0.7266 1
U U6 2 0.2143 0.2793 0.7477 1
U U7 2 0.2227 0.6423 0.7590 1
U U8 2 0.2926 0.2313 0.2668 1
U U9 2 0.3039 0.8583 0.2773 1
U U10 1 0.5000 0.5000 0.0000 1
W W11 2 0.2826 0.5442 0.2737 1
O O12 2 0.0301 0.1192 0.7496 1
O O13 2 0.0379 0.9106 0.5762 1
O O14 2 0.0459 0.8033 0.7700 1
O O15 2 0.0847 0.4112 0.2138 1
O O16 2 0.0880 0.6586 0.2169 1
O O17 2 0.0942 0.3025 0.5963 1
O O18 2 0.1034 0.5820 0.6022 1
O O19 2 0.2625 0.1920 0.1110 1
O O20 2 0.2712 0.8463 0.1199 1
O O21 2 0.2853 0.5668 0.4205 1
O O22 2 0.2871 0.5081 0.0650 1
O O23 2 0.2880 0.4722 0.8261 1
O O24 2 0.2981 0.0520 0.3083 1
O O25 2 0.3062 0.2840 0.4214 1
O O26 2 0.3385 0.8521 0.4327 1
O O27 2 0.3401 0.2765 0.9054 1
O O28 2 0.3526 0.6890 0.9194 1
O O29 2 0.3562 0.1087 0.6803 1
O O30 2 0.3600 0.9880 0.8794 1
O O31 2 0.3655 0.7893 0.6949 1
O O32 2 0.4722 0.4204 0.2732 1
O O33 2 0.4756 0.6677 0.2765 1
] | 1.301 | 0.015 | 0.3649 | 0.021 |
MP | La7(RuO6)3 | data_[La84Ru36O216]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [9.9140]
_cell_length_b [9.9140]
_cell_length_c [56.7356]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [La7(RuO6)3]
_chemical_formula_sum '[La84 Ru36 O216]'
_cell_volume [4829.3309]
_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
[
La La0 36 0.0045 0.7230 0.2172 1
La La1 36 0.0103 0.3741 0.1876 1
La La2 12 0.0000 0.0000 0.1034 1
Ru Ru3 18 0.0000 0.3301 0.2500 1
Ru Ru4 12 0.0000 0.0000 0.1614 1
Ru Ru5 6 0.0000 0.0000 0.0000 1
O O6 36 0.0006 0.1685 0.4807 1
O O7 36 0.0029 0.7984 0.7776 1
O O8 36 0.0243 0.5415 0.7745 1
O O9 36 0.0647 0.1872 0.3602 1
O O10 36 0.0671 0.1929 0.6785 1
O O11 36 0.0852 0.5224 0.0838 1
] | 0.405 | 0.0 | 0.1781 | 0.0 |
MP | AgClO4 | data_[Ag4Cl4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.9302]
_cell_length_b [5.7219]
_cell_length_c [7.3709]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [AgClO4]
_chemical_formula_sum '[Ag4 Cl4 O16]'
_cell_volume [334.4613]
_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 0.1929 0.2500 0.2995 1
Cl Cl1 4 0.0459 0.2500 0.8237 1
O O2 8 0.0518 0.0402 0.7066 1
O O3 4 0.1101 0.7500 0.0724 1
O O4 4 0.1929 0.2500 0.9437 1
] | 2.679 | 0.026 | 0.5216 | 0.0325 |
MP | Co(AsO2)2 | data_[Co4As8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mbc]
_cell_length_a [8.4571]
_cell_length_b [8.4571]
_cell_length_c [5.7819]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [135]
_chemical_formula_structural [Co(AsO2)2]
_chemical_formula_sum '[Co4 As8 O16]'
_cell_volume [413.5377]
_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 0.0000 0.5000 0.2500 1
As As1 8 0.1726 0.1881 0.0000 1
O O2 8 0.1063 0.3617 0.5000 1
O O3 8 0.1827 0.6827 0.2500 1
] | 1.425 | 0.013 | 0.3831 | 0.0188 |
MP | LiVOF2 | data_[Li8V8O8F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.7725]
_cell_length_b [8.9420]
_cell_length_c [5.3399]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.3479]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiVOF2]
_chemical_formula_sum '[Li8 V8 O8 F16]'
_cell_volume [461.6840]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1921 0.4112 0.8197 1
V V1 4 0.0000 0.0784 0.7500 1
V V2 4 0.0000 0.2557 0.2500 1
O O3 8 0.1037 0.0910 0.1092 1
F F4 8 0.1112 0.2496 0.6113 1
F F5 8 0.1229 0.4125 0.1376 1
] | 1.653 | 0.021 | 0.4139 | 0.0275 |
MP | Li2AgSb | data_[Li8Ag4Sb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ag 1.9300 1.6000 1.0867
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.6609]
_cell_length_b [6.6609]
_cell_length_c [6.6609]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Li2AgSb]
_chemical_formula_sum '[Li8 Ag4 Sb4]'
_cell_volume [295.5291]
_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
Li Li1 4 0.2500 0.2500 0.7500 1
Ag Ag2 4 0.2500 0.2500 0.2500 1
Sb Sb3 4 0.0000 0.0000 0.0000 1
] | 0.148 | 0.0 | 0.0866 | 0.0 |
MP | CdS2O7 | data_[Cd4S8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.3255]
_cell_length_b [13.2632]
_cell_length_c [9.9498]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.1730]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CdS2O7]
_chemical_formula_sum '[Cd4 S8 O28]'
_cell_volume [601.3125]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.1248 0.6503 0.3283 1
S S1 4 0.2852 0.1860 0.5862 1
S S2 4 0.3734 0.5256 0.6922 1
O O3 4 0.0247 0.1749 0.4309 1
O O4 4 0.1844 0.0101 0.2484 1
O O5 4 0.2347 0.2437 0.6950 1
O O6 4 0.2501 0.6106 0.5839 1
O O7 4 0.3297 0.0678 0.6489 1
O O8 4 0.4467 0.7130 0.9110 1
O O9 4 0.4910 0.0545 0.1407 1
] | 4.215 | 0.0 | 0.6307 | 0.0 |
MP | LiNiPO4 | data_[Li4Ni4P4O16]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.0290]
_cell_length_b [6.3051]
_cell_length_c [4.8864]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiNiPO4]
_chemical_formula_sum '[Li4 Ni4 P4 O16]'
_cell_volume [278.1765]
_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 0.1634 0.7500 0.0207 1
Ni Ni1 4 0.0000 0.0000 0.5000 1
P P2 4 0.1786 0.2500 0.0240 1
O O3 8 0.1195 0.0473 0.1598 1
O O4 4 0.1352 0.2500 0.7129 1
O O5 4 0.1476 0.7500 0.5756 1
] | 3.734 | 0.022 | 0.6009 | 0.0285 |
MP | Na7Li3V10O30 | data_[Na14Li6V20O60]
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
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.0700]
_cell_length_b [12.2172]
_cell_length_c [16.6312]
_cell_angle_alpha [89.5239]
_cell_angle_beta [78.9861]
_cell_angle_gamma [80.1726]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na7Li3V10O30]
_chemical_formula_sum '[Na14 Li6 V20 O60]'
_cell_volume [1388.9474]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.2861 0.5574 0.6354 1
Na Na1 1 0.2888 0.1578 0.4346 1
Na Na2 1 0.2889 0.7577 0.2345 1
Na Na3 1 0.2891 0.9579 0.8342 1
Na Na4 1 0.2893 0.3578 0.0345 1
Na Na5 1 0.7107 0.8419 0.5658 1
Na Na6 1 0.7108 0.4421 0.3656 1
Na Na7 1 0.7108 0.0422 0.1657 1
Na Na8 1 0.7114 0.6417 0.9644 1
Na Na9 1 0.7123 0.2433 0.7659 1
Na Na10 1 0.9164 0.0832 0.5834 1
Na Na11 1 0.9164 0.6830 0.3841 1
Na Na12 1 0.9165 0.2835 0.1827 1
Na Na13 1 0.9165 0.8833 0.9835 1
Li Li14 1 0.0891 0.3191 0.6151 1
Li Li15 1 0.0894 0.7164 0.8136 1
Li Li16 1 0.0901 0.9180 0.4140 1
Li Li17 1 0.0901 0.5180 0.2139 1
Li Li18 1 0.0901 0.1180 0.0138 1
Li Li19 1 0.9120 0.4824 0.7852 1
V V20 1 0.1977 0.2239 0.8024 1
V V21 1 0.1985 0.6212 0.0023 1
V V22 1 0.1986 0.4212 0.4027 1
V V23 1 0.1988 0.0211 0.2024 1
V V24 1 0.1989 0.8212 0.6026 1
V V25 1 0.3783 0.0610 0.6295 1
V V26 1 0.3787 0.2606 0.2295 1
V V27 1 0.3789 0.6606 0.4295 1
V V28 1 0.3790 0.8605 0.0293 1
V V29 1 0.3809 0.4605 0.8290 1
V V30 1 0.6161 0.1419 0.9715 1
V V31 1 0.6162 0.9418 0.3715 1
V V32 1 0.6164 0.3418 0.5716 1
V V33 1 0.6168 0.5416 0.1707 1
V V34 1 0.6185 0.7396 0.7716 1
V V35 1 0.8017 0.7754 0.1984 1
V V36 1 0.8018 0.1756 0.3983 1
V V37 1 0.8018 0.5747 0.6006 1
V V38 1 0.8020 0.9752 0.7984 1
V V39 1 0.8023 0.3770 0.9954 1
O O40 1 0.0240 0.2965 0.7564 1
O O41 1 0.0254 0.6894 0.9544 1
O O42 1 0.0258 0.8892 0.5545 1
O O43 1 0.0258 0.4893 0.3544 1
O O44 1 0.0259 0.0895 0.1543 1
O O45 1 0.0989 0.1556 0.8828 1
O O46 1 0.0992 0.3543 0.4838 1
O O47 1 0.0996 0.9538 0.2833 1
O O48 1 0.0997 0.5537 0.0832 1
O O49 1 0.0998 0.7539 0.6835 1
O O50 1 0.2157 0.5354 0.7798 1
O O51 1 0.2202 0.1400 0.5796 1
O O52 1 0.2205 0.7398 0.3797 1
O O53 1 0.2205 0.3398 0.1796 1
O O54 1 0.2207 0.9399 0.9796 1
O O55 1 0.3451 0.9158 0.6355 1
O O56 1 0.3454 0.1155 0.2354 1
O O57 1 0.3454 0.7155 0.0352 1
O O58 1 0.3456 0.5155 0.4353 1
O O59 1 0.3507 0.3150 0.8350 1
O O60 1 0.3568 0.1159 0.7335 1
O O61 1 0.3581 0.5141 0.9335 1
O O62 1 0.3596 0.3143 0.3338 1
O O63 1 0.3599 0.7143 0.5337 1
O O64 1 0.3600 0.9142 0.1336 1
O O65 1 0.3871 0.1436 0.0219 1
O O66 1 0.3871 0.9435 0.4220 1
O O67 1 0.3872 0.3435 0.6219 1
O O68 1 0.3878 0.5432 0.2213 1
O O69 1 0.3893 0.7418 0.8221 1
O O70 1 0.6049 0.0550 0.5766 1
O O71 1 0.6051 0.2549 0.1766 1
O O72 1 0.6052 0.6549 0.3765 1
O O73 1 0.6053 0.8546 0.9762 1
O O74 1 0.6099 0.4585 0.7784 1
O O75 1 0.6424 0.6836 0.6681 1
O O76 1 0.6448 0.8824 0.2685 1
O O77 1 0.6449 0.0823 0.8686 1
O O78 1 0.6451 0.2826 0.4685 1
O O79 1 0.6465 0.2872 0.9637 1
O O80 1 0.6470 0.0871 0.3636 1
O O81 1 0.6471 0.6870 0.1636 1
O O82 1 0.6474 0.4832 0.0670 1
O O83 1 0.6479 0.4869 0.5644 1
O O84 1 0.6489 0.8854 0.7643 1
O O85 1 0.7804 0.4719 0.2227 1
O O86 1 0.7804 0.8718 0.4232 1
O O87 1 0.7805 0.2718 0.6232 1
O O88 1 0.7806 0.0721 0.0230 1
O O89 1 0.7842 0.6651 0.8206 1
O O90 1 0.8980 0.4462 0.9149 1
O O91 1 0.9018 0.0467 0.7208 1
O O92 1 0.9021 0.2466 0.3206 1
O O93 1 0.9021 0.8466 0.1207 1
O O94 1 0.9056 0.6439 0.5224 1
O O95 1 0.9746 0.5009 0.6465 1
O O96 1 0.9806 0.1004 0.4399 1
O O97 1 0.9806 0.7003 0.2400 1
O O98 1 0.9809 0.9003 0.8400 1
O O99 1 0.9813 0.3027 0.0376 1
] | 3.151 | 0.012 | 0.5599 | 0.0176 |
MP | Li2NiP2O7 | data_[Li8Ni4P8O28]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.8152]
_cell_length_b [4.9983]
_cell_length_c [13.0410]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.2790]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2NiP2O7]
_chemical_formula_sum '[Li8 Ni4 P8 O28]'
_cell_volume [563.5039]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1094 0.3077 0.0914 1
Ni Ni1 4 0.2500 0.2500 0.5000 1
P P2 8 0.0449 0.2113 0.8699 1
O O3 8 0.0821 0.4785 0.9278 1
O O4 8 0.0964 0.0791 0.5987 1
O O5 8 0.1835 0.0244 0.8817 1
O O6 4 0.0000 0.3071 0.7500 1
] | 4.385 | 0.039 | 0.6404 | 0.0447 |
MP | RbTa(GeO3)3 | data_[Rb2Ta2Ge6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ta 1.5000 1.4500 0.8200
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-6c2]
_cell_length_a [7.1600]
_cell_length_b [7.1600]
_cell_length_c [10.2780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [188]
_chemical_formula_structural [RbTa(GeO3)3]
_chemical_formula_sum '[Rb2 Ta2 Ge6 O18]'
_cell_volume [456.3206]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.6667 0.3333 0.0000 1
Ta Ta1 2 0.3333 0.6667 0.0000 1
Ge Ge2 6 0.0767 0.2887 0.2500 1
O O3 12 0.1030 0.4393 0.1102 1
O O4 6 0.2645 0.0700 0.7500 1
] | 3.485 | 0.006 | 0.5841 | 0.0101 |
MP | Al2Cu3(SiO4)3 | data_[Al16Cu24Si24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [11.6434]
_cell_length_b [11.6434]
_cell_length_c [11.6434]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Al2Cu3(SiO4)3]
_chemical_formula_sum '[Al16 Cu24 Si24 O96]'
_cell_volume [1578.4643]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 16 0.0000 0.0000 0.0000 1
Cu Cu1 24 0.0000 0.2500 0.1250 1
Si Si2 24 0.0000 0.2500 0.3750 1
O O3 96 0.0313 0.9557 0.8467 1
] | 0.123 | 0.175 | 0.0753 | 0.1414 |
MP | NbAgO3 | data_[Nb4Ag4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [7.8318]
_cell_length_b [11.2220]
_cell_length_c [3.1156]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [NbAgO3]
_chemical_formula_sum '[Nb4 Ag4 O12]'
_cell_volume [273.8243]
_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
[
Nb Nb0 4 0.2500 0.2500 0.0000 1
Ag Ag1 2 0.0000 0.0000 0.5000 1
Ag Ag2 2 0.0000 0.5000 0.5000 1
O O3 8 0.2404 0.1307 0.5000 1
O O4 4 0.0000 0.2629 0.0000 1
] | 0.815 | 0.071 | 0.2791 | 0.0714 |
MP | BaCl2 | data_[Ba4Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.4138]
_cell_length_b [7.4138]
_cell_length_c [7.4138]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [BaCl2]
_chemical_formula_sum '[Ba4 Cl8]'
_cell_volume [407.4986]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0000 0.0000 1
Cl Cl1 8 0.2500 0.2500 0.2500 1
] | 5.429 | 0.0 | 0.6938 | 0.0 |
MP | Ta8Pb6O25 | data_[Ta16Pb12O50]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [10.6525]
_cell_length_b [10.7046]
_cell_length_c [10.6182]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1040]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Ta8Pb6O25]
_chemical_formula_sum '[Ta16 Pb12 O50]'
_cell_volume [1210.7918]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 4 0.1220 0.1256 0.8732 1
Ta Ta1 4 0.1238 0.3721 0.6232 1
Ta Ta2 4 0.1260 0.8759 0.1262 1
Ta Ta3 4 0.1290 0.6224 0.3770 1
Pb Pb4 4 0.1109 0.8799 0.6079 1
Pb Pb5 4 0.1233 0.3720 0.1317 1
Pb Pb6 4 0.1252 0.6249 0.8668 1
O O7 4 0.0002 0.5023 0.6941 1
O O8 4 0.0039 0.9958 0.8161 1
O O9 4 0.0617 0.7499 0.2506 1
O O10 4 0.0631 0.2516 0.7525 1
O O11 4 0.1867 0.4967 0.4960 1
O O12 4 0.1909 0.0005 0.9997 1
O O13 4 0.2452 0.7549 0.4353 1
O O14 4 0.2457 0.4376 0.7550 1
O O15 4 0.2494 0.7482 0.0570 1
O O16 4 0.2498 0.5632 0.2488 1
O O17 2 0.0000 0.1899 0.0000 1
O O18 2 0.0000 0.3196 0.5000 1
O O19 2 0.0000 0.5003 0.0000 1
O O20 2 0.0000 0.6838 0.5000 1
O O21 2 0.0000 0.8075 0.0000 1
] | 0.37 | 0.0 | 0.1675 | 0.0 |
MP | Mn5(Si2O7)2 | data_[Mn10Si8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.8126]
_cell_length_b [8.9715]
_cell_length_c [9.5800]
_cell_angle_alpha [103.6498]
_cell_angle_beta [99.4025]
_cell_angle_gamma [104.0502]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mn5(Si2O7)2]
_chemical_formula_sum '[Mn10 Si8 O28]'
_cell_volume [615.3934]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.1360 0.5753 0.2755 1
Mn Mn1 2 0.2246 0.8071 0.5951 1
Mn Mn2 2 0.2438 0.6959 0.9000 1
Mn Mn3 2 0.2621 0.2599 0.2617 1
Mn Mn4 2 0.3666 0.9286 0.2315 1
Si Si5 2 0.0891 0.3175 0.9491 1
Si Si6 2 0.2133 0.4303 0.5830 1
Si Si7 2 0.3025 0.0799 0.9377 1
Si Si8 2 0.4208 0.1898 0.5701 1
O O9 2 0.0035 0.3328 0.5691 1
O O10 2 0.1338 0.4694 0.8803 1
O O11 2 0.1354 0.7427 0.0824 1
O O12 2 0.1620 0.1710 0.8711 1
O O13 2 0.1752 0.3734 0.1294 1
O O14 2 0.2237 0.8875 0.8392 1
O O15 2 0.2335 0.4288 0.4122 1
O O16 2 0.2716 0.6199 0.6886 1
O O17 2 0.2851 0.0927 0.1107 1
O O18 2 0.3361 0.1414 0.3891 1
O O19 2 0.3564 0.7699 0.3930 1
O O20 2 0.3569 0.0398 0.6348 1
O O21 2 0.3620 0.3471 0.6487 1
O O22 2 0.4867 0.8320 0.0558 1
] | 0.32 | 0.057 | 0.1514 | 0.0602 |
MP | Rb2GeSe3 | data_[Rb8Ge4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ge 2.0100 1.2500 0.7700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.3465]
_cell_length_b [7.2613]
_cell_length_c [10.3697]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.0424]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Rb2GeSe3]
_chemical_formula_sum '[Rb8 Ge4 Se12]'
_cell_volume [884.4324]
_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 0.0891 0.5000 0.3758 1
Rb Rb1 4 0.1870 0.0000 0.8211 1
Ge Ge2 4 0.1190 0.0000 0.1823 1
Se Se3 4 0.0000 0.2501 0.0000 1
Se Se4 4 0.1127 0.0000 0.4020 1
Se Se5 4 0.2028 0.5000 0.7765 1
] | 1.497 | 0.0 | 0.3932 | 0.0 |
MP | GaSi2N3 | data_[Ga4Si8N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [9.4682]
_cell_length_b [5.7954]
_cell_length_c [4.9160]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [GaSi2N3]
_chemical_formula_sum '[Ga4 Si8 N12]'
_cell_volume [269.7475]
_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
[
Ga Ga0 4 0.0000 0.3644 0.5524 1
Si Si1 8 0.1756 0.1374 0.9828 1
N N2 8 0.2344 0.1250 0.3233 1
N N3 4 0.0000 0.1580 0.9233 1
] | 1.692 | 0.291 | 0.4189 | 0.2043 |
MP | CaTiSiO5 | data_[Ca4Ti4Si4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ti 1.5400 1.4000 0.8517
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6646]
_cell_length_b [8.7727]
_cell_length_c [7.1424]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.1282]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaTiSiO5]
_chemical_formula_sum '[Ca4 Ti4 Si4 O20]'
_cell_volume [381.1090]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.2504 0.5785 0.2464 1
Ti Ti1 4 0.2502 0.2479 0.9929 1
Si Si2 4 0.2496 0.5696 0.7490 1
O O3 4 0.0635 0.6868 0.5917 1
O O4 4 0.1508 0.0367 0.3835 1
O O5 4 0.2498 0.1808 0.7501 1
O O6 4 0.3490 0.0364 0.1151 1
O O7 4 0.4358 0.6865 0.9068 1
] | 2.985 | 0.0 | 0.547 | 0.0 |
MP | Sr(GaO2)2 | data_[Sr8Ga16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.2151]
_cell_length_b [10.8768]
_cell_length_c [12.1388]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.8728]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr(GaO2)2]
_chemical_formula_sum '[Sr8 Ga16 O32]'
_cell_volume [820.1723]
_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 0.2798 0.1095 0.7748 1
Sr Sr1 4 0.2966 0.6523 0.7999 1
Ga Ga2 4 0.0993 0.1349 0.4075 1
Ga Ga3 4 0.1512 0.6378 0.4324 1
Ga Ga4 4 0.2412 0.1136 0.0694 1
Ga Ga5 4 0.3321 0.6134 0.0950 1
O O6 4 0.0340 0.2190 0.2479 1
O O7 4 0.0472 0.6352 0.5281 1
O O8 4 0.1818 0.6134 0.1616 1
O O9 4 0.1922 0.5248 0.9221 1
O O10 4 0.2533 0.0191 0.9455 1
O O11 4 0.3165 0.2172 0.5835 1
O O12 4 0.3949 0.7414 0.5466 1
O O13 4 0.4182 0.0345 0.2487 1
] | 2.89 | 0.001 | 0.5394 | 0.0024 |
MP | Mg149Rh | data_[Mg149Rh1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [15.9000]
_cell_length_b [15.9000]
_cell_length_c [15.6607]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Mg149Rh]
_chemical_formula_sum '[Mg149 Rh1]'
_cell_volume [3428.7473]
_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 12 0.0003 0.3996 0.3326 1
Mg Mg1 12 0.0003 0.1989 0.3312 1
Mg Mg2 12 0.0660 0.3307 0.1654 1
Mg Mg3 12 0.4674 0.1339 0.1667 1
Mg Mg4 6 0.0635 0.1269 0.1571 1
Mg Mg5 6 0.0664 0.5332 0.1660 1
Mg Mg6 6 0.0664 0.3327 0.5000 1
Mg Mg7 6 0.1906 0.0019 0.0000 1
Mg Mg8 6 0.1999 0.3999 0.3328 1
Mg Mg9 6 0.2000 0.6000 0.3331 1
Mg Mg10 6 0.2662 0.5325 0.1659 1
Mg Mg11 6 0.2686 0.1343 0.1672 1
Mg Mg12 6 0.3979 0.0003 0.0000 1
Mg Mg13 6 0.3996 0.1998 0.3337 1
Mg Mg14 6 0.4669 0.1334 0.5000 1
Mg Mg15 6 0.5996 0.4004 0.3336 1
Mg Mg16 3 0.0664 0.5332 0.5000 1
Mg Mg17 3 0.0667 0.1335 0.5000 1
Mg Mg18 3 0.1983 0.3966 0.0000 1
Mg Mg19 3 0.1997 0.5999 0.0000 1
Mg Mg20 3 0.2661 0.1331 0.5000 1
Mg Mg21 3 0.2664 0.5328 0.5000 1
Mg Mg22 3 0.3976 0.1988 0.0000 1
Mg Mg23 3 0.5997 0.1994 0.0000 1
Mg Mg24 2 0.0000 0.0000 0.3314 1
Mg Mg25 2 0.6667 0.3333 0.1667 1
Mg Mg26 1 0.6667 0.3333 0.5000 1
Rh Rh27 1 0.0000 0.0000 0.0000 1
] | 0.044 | 0.008 | 0.0341 | 0.0128 |
MP | K4H4WC8(N4O)2 | data_[K16H16W4C32N32O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
H 2.2000 0.2500 0.0000
W 2.3600 1.3500 0.7667
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 [Pnma]
_cell_length_a [17.0294]
_cell_length_b [11.9140]
_cell_length_c [8.8097]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K4H4WC8(N4O)2]
_chemical_formula_sum '[K16 H16 W4 C32 N32 O8]'
_cell_volume [1787.3752]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.1509 0.5499 0.3042 1
K K1 4 0.0428 0.2500 0.4788 1
K K2 4 0.1385 0.2500 0.9689 1
H H3 8 0.0680 0.0158 0.6317 1
H H4 8 0.1536 0.0509 0.6567 1
W W5 4 0.1360 0.7500 0.9029 1
C C6 8 0.0386 0.6387 0.8313 1
C C7 8 0.1716 0.5748 0.9279 1
C C8 4 0.0608 0.7500 0.1053 1
C C9 4 0.1405 0.7500 0.6559 1
C C10 4 0.2149 0.7500 0.1015 1
C C11 4 0.2415 0.2500 0.3238 1
N N12 8 0.0109 0.0797 0.2171 1
N N13 8 0.1921 0.0189 0.9439 1
N N14 4 0.0199 0.7500 0.2131 1
N N15 4 0.1379 0.7500 0.5223 1
N N16 4 0.1758 0.2500 0.2826 1
N N17 4 0.2428 0.2500 0.7071 1
O O18 8 0.1119 0.0534 0.5809 1
] | 3.074 | 0.249 | 0.554 | 0.1829 |
MP | CaMnWO6 | data_[Ca2Mn2W2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
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 [Pc]
_cell_length_a [5.3234]
_cell_length_b [5.3904]
_cell_length_c [9.2565]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.0650]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [CaMnWO6]
_chemical_formula_sum '[Ca2 Mn2 W2 O12]'
_cell_volume [217.4065]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.2609 0.2075 0.7512 1
Mn Mn1 2 0.5027 0.2509 0.4999 1
W W2 2 0.0027 0.2590 0.0006 1
O O3 2 0.1912 0.2394 0.2521 1
O O4 2 0.2497 0.4566 0.5379 1
O O5 2 0.3163 0.0329 0.0308 1
O O6 2 0.6719 0.4634 0.9636 1
O O7 2 0.7500 0.0311 0.4683 1
O O8 2 0.8216 0.2612 0.7489 1
] | 0.856 | 0.111 | 0.2874 | 0.1005 |
MP | SiC | data_[Si27C27]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.0947]
_cell_length_b [3.0947]
_cell_length_c [68.3321]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [SiC]
_chemical_formula_sum '[Si27 C27]'
_cell_volume [566.7544]
_cell_formula_units_Z [27]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1 0.0000 0.0000 0.0741 1
Si Si1 1 0.0000 0.0000 0.2222 1
Si Si2 1 0.0000 0.0000 0.3333 1
Si Si3 1 0.0000 0.0000 0.4444 1
Si Si4 1 0.0000 0.0000 0.5555 1
Si Si5 1 0.0000 0.0000 0.6667 1
Si Si6 1 0.0000 0.0000 0.7778 1
Si Si7 1 0.0000 0.0000 0.9259 1
Si Si8 1 0.0000 0.0000 1.0000 1
Si Si9 1 0.3333 0.6667 0.0370 1
Si Si10 1 0.3333 0.6667 0.1481 1
Si Si11 1 0.3333 0.6667 0.2963 1
Si Si12 1 0.3333 0.6667 0.3704 1
Si Si13 1 0.3333 0.6667 0.5185 1
Si Si14 1 0.3333 0.6667 0.5926 1
Si Si15 1 0.3333 0.6667 0.7407 1
Si Si16 1 0.3333 0.6667 0.8148 1
Si Si17 1 0.3333 0.6667 0.8889 1
Si Si18 1 0.6667 0.3333 0.1111 1
Si Si19 1 0.6667 0.3333 0.1852 1
Si Si20 1 0.6667 0.3333 0.2593 1
Si Si21 1 0.6667 0.3333 0.4074 1
Si Si22 1 0.6667 0.3333 0.4815 1
Si Si23 1 0.6667 0.3333 0.6296 1
Si Si24 1 0.6667 0.3333 0.7037 1
Si Si25 1 0.6667 0.3333 0.8518 1
Si Si26 1 0.6667 0.3333 0.9629 1
C C27 1 0.0000 0.0000 0.0277 1
C C28 1 0.0000 0.0000 0.1019 1
C C29 1 0.0000 0.0000 0.2501 1
C C30 1 0.0000 0.0000 0.3612 1
C C31 1 0.0000 0.0000 0.4723 1
C C32 1 0.0000 0.0000 0.5834 1
C C33 1 0.0000 0.0000 0.6945 1
C C34 1 0.0000 0.0000 0.8056 1
C C35 1 0.0000 0.0000 0.9537 1
C C36 1 0.3333 0.6667 0.0649 1
C C37 1 0.3333 0.6667 0.1760 1
C C38 1 0.3333 0.6667 0.3240 1
C C39 1 0.3333 0.6667 0.3982 1
C C40 1 0.3333 0.6667 0.5463 1
C C41 1 0.3333 0.6667 0.6204 1
C C42 1 0.3333 0.6667 0.7685 1
C C43 1 0.3333 0.6667 0.8426 1
C C44 1 0.3333 0.6667 0.9167 1
C C45 1 0.6667 0.3333 0.1389 1
C C46 1 0.6667 0.3333 0.2129 1
C C47 1 0.6667 0.3333 0.2870 1
C C48 1 0.6667 0.3333 0.4352 1
C C49 1 0.6667 0.3333 0.5093 1
C C50 1 0.6667 0.3333 0.6574 1
C C51 1 0.6667 0.3333 0.7315 1
C C52 1 0.6667 0.3333 0.8797 1
C C53 1 0.6667 0.3333 0.9908 1
] | 1.942 | 0.0 | 0.4487 | 0.0 |
MP | Li5P2N5 | data_[Li40P16N40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
P 2.1900 1.0000 0.5500
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.8793]
_cell_length_b [8.6328]
_cell_length_c [12.4329]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Li5P2N5]
_chemical_formula_sum '[Li40 P16 N40]'
_cell_volume [953.0230]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1740 0.5245 0.3996 1
Li Li1 8 0.1843 0.0547 0.6229 1
Li Li2 4 0.0000 0.0000 0.0000 1
Li Li3 4 0.0074 0.7500 0.5678 1
Li Li4 4 0.0115 0.2500 0.6149 1
Li Li5 4 0.0354 0.2500 0.8235 1
Li Li6 4 0.1773 0.7500 0.2834 1
Li Li7 4 0.2426 0.7500 0.7473 1
P P8 8 0.0078 0.0834 0.2067 1
P P9 4 0.1596 0.7500 0.9528 1
P P10 4 0.1630 0.2500 0.0405 1
N N11 8 0.0115 0.5686 0.2810 1
N N12 8 0.1459 0.5942 0.8718 1
N N13 8 0.1567 0.0953 0.1228 1
N N14 4 0.0015 0.7500 0.0264 1
N N15 4 0.0090 0.2500 0.2780 1
N N16 4 0.1883 0.2500 0.5225 1
N N17 4 0.1943 0.7500 0.4611 1
] | 3.549 | 0.01 | 0.5886 | 0.0152 |
MP | CdAs2S18N12(OF2)6 | data_[Cd1As2S18N12O6F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.3572]
_cell_length_b [10.5639]
_cell_length_c [11.4197]
_cell_angle_alpha [65.4448]
_cell_angle_beta [81.1397]
_cell_angle_gamma [87.0919]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CdAs2S18N12(OF2)6]
_chemical_formula_sum '[Cd1 As2 S18 N12 O6 F12]'
_cell_volume [1014.3651]
_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
[
Cd Cd0 1 0.0000 0.0000 0.0000 1
As As1 2 0.2809 0.3022 0.3551 1
S S2 2 0.0995 0.3133 0.0283 1
S S3 2 0.1078 0.4317 0.7569 1
S S4 2 0.1674 0.8830 0.3848 1
S S5 2 0.2363 0.8864 0.6838 1
S S6 2 0.2702 0.9019 0.1829 1
S S7 2 0.3227 0.0252 0.7664 1
S S8 2 0.3252 0.3593 0.9083 1
S S9 2 0.3378 0.7372 0.9148 1
S S10 2 0.3479 0.6663 0.3923 1
N N11 2 0.0246 0.4010 0.8994 1
N N12 2 0.2301 0.7318 0.4640 1
N N13 2 0.2498 0.7405 0.8067 1
N N14 2 0.2734 0.4067 0.7682 1
N N15 2 0.3824 0.7779 0.2440 1
N N16 2 0.3942 0.8920 0.8744 1
O O17 2 0.0730 0.1594 0.0730 1
O O18 2 0.1504 0.8484 0.1396 1
O O19 2 0.1928 0.0745 0.8302 1
F F20 2 0.1136 0.2311 0.3532 1
F F21 2 0.2117 0.4730 0.2841 1
F F22 2 0.2185 0.2943 0.5129 1
F F23 2 0.3438 0.3096 0.1961 1
F F24 2 0.3508 0.1315 0.4256 1
F F25 2 0.4491 0.3734 0.3544 1
] | 2.195 | 0.301 | 0.4759 | 0.2093 |
MP | Rb2MoO4 | data_[Rb8Mo4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.0772]
_cell_length_b [6.4274]
_cell_length_c [8.0392]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.8937]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Rb2MoO4]
_chemical_formula_sum '[Rb8 Mo4 O16]'
_cell_volume [607.8757]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0133 0.5000 0.2385 1
Rb Rb1 4 0.1565 0.0000 0.7479 1
Mo Mo2 4 0.1760 0.0000 0.2249 1
O O3 8 0.1431 0.2283 0.0825 1
O O4 4 0.0943 0.0000 0.3558 1
O O5 4 0.1736 0.5000 0.6279 1
] | 4.504 | 0.0 | 0.6471 | 0.0 |
MP | Ba2ZnHg | data_[Ba4Zn2Hg2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zn 1.6500 1.3500 0.8800
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [13.6418]
_cell_length_b [13.7082]
_cell_length_c [19.2697]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ba2ZnHg]
_chemical_formula_sum '[Ba4 Zn2 Hg2]'
_cell_volume [3603.5283]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.2516 0.0000 1
Zn Zn1 2 0.0000 0.0000 0.0000 1
Hg Hg2 2 0.0000 0.5000 0.0000 1
] | 0.032 | 1.399 | 0.0266 | 0.5472 |
MP | CuH9CSN4Cl3O | data_[Cu2H18C2S2N8Cl6O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
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 [7.5057]
_cell_length_b [8.9411]
_cell_length_c [9.6666]
_cell_angle_alpha [112.3673]
_cell_angle_beta [98.4030]
_cell_angle_gamma [92.1512]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuH9CSN4Cl3O]
_chemical_formula_sum '[Cu2 H18 C2 S2 N8 Cl6 O2]'
_cell_volume [590.3861]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.2246 0.0918 0.1146 1
H H1 2 0.0610 0.5065 0.2713 1
H H2 2 0.1429 0.9071 0.6161 1
H H3 2 0.2007 0.5049 0.6333 1
H H4 2 0.2266 0.5949 0.6646 1
H H5 2 0.2493 0.6372 0.0338 1
H H6 2 0.2825 0.4701 0.3203 1
H H7 2 0.3007 0.5972 0.8789 1
H H8 2 0.3740 0.2452 0.5315 1
H H9 2 0.4343 0.9178 0.2531 1
C C10 2 0.2578 0.2056 0.8453 1
S S11 2 0.3470 0.9609 0.9121 1
N N12 2 0.1065 0.2739 0.1843 1
N N13 2 0.1536 0.4203 0.2610 1
N N14 2 0.1830 0.3249 0.8704 1
N N15 2 0.3343 0.0684 0.8007 1
Cl Cl16 2 0.0249 0.8002 0.5049 1
Cl Cl17 2 0.2612 0.9315 0.2711 1
Cl Cl18 2 0.4865 0.7087 0.5115 1
O O19 2 0.3284 0.6792 0.9820 1
] | 1.412 | 0.464 | 0.3813 | 0.2815 |
MP | RbLiCrO4 | data_[Rb2Li2Cr2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [5.4966]
_cell_length_b [5.4966]
_cell_length_c [9.3362]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [RbLiCrO4]
_chemical_formula_sum '[Rb2 Li2 Cr2 O8]'
_cell_volume [244.2785]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.0000 0.0000 0.4982 1
Li Li1 2 0.3333 0.6667 0.1813 1
Cr Cr2 2 0.3333 0.6667 0.7924 1
O O3 6 0.0378 0.3887 0.7352 1
O O4 2 0.3333 0.6667 0.9710 1
] | 2.976 | 0.0 | 0.5463 | 0.0 |
MP | YPd2Au | data_[Y2Pd4Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Pd 2.2000 1.4000 0.8462
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.0662]
_cell_length_b [11.8731]
_cell_length_c [16.7703]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [YPd2Au]
_chemical_formula_sum '[Y2 Pd4 Au2]'
_cell_volume [2004.3420]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 2 0.0000 0.0000 0.0000 1
Pd Pd1 4 0.2376 0.0000 0.0000 1
Au Au2 2 0.0000 0.5000 0.5000 1
] | 0.416 | 2.102 | 0.1814 | 0.6724 |
MP | Mg3ReH7 | data_[Mg6Re2H14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Re 1.9000 1.3500 0.7125
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.8469]
_cell_length_b [4.8469]
_cell_length_c [10.6213]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Mg3ReH7]
_chemical_formula_sum '[Mg6 Re2 H14]'
_cell_volume [216.0871]
_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 0.3333 0.6667 0.4313 1
Mg Mg1 2 0.0000 0.0000 0.2500 1
Re Re2 2 0.0000 0.0000 0.0000 1
H H3 12 0.1688 0.3375 0.5978 1
H H4 2 0.3333 0.6667 0.2500 1
] | 2.664 | 0.0 | 0.5203 | 0.0 |
MP | NbTeI3 | data_[Nb4Te4I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Te 2.1000 1.4000 1.2933
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [7.4696]
_cell_length_b [7.8978]
_cell_length_c [13.7049]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.7189]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [NbTeI3]
_chemical_formula_sum '[Nb4 Te4 I12]'
_cell_volume [794.3969]
_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
[
Nb Nb0 4 0.0656 0.3625 0.1545 1
Te Te1 4 0.1708 0.1065 0.3058 1
I I2 4 0.1504 0.3260 0.5457 1
I I3 4 0.2487 0.4389 0.8113 1
I I4 4 0.3495 0.2084 0.0793 1
] | 0.458 | 0.0 | 0.1935 | 0.0 |
MP | PH9C(NO)4 | data_[P4H36C4N16O16]
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
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9048]
_cell_length_b [7.5603]
_cell_length_c [14.3360]
_cell_angle_alpha [87.0028]
_cell_angle_beta [80.6746]
_cell_angle_gamma [81.0386]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [PH9C(NO)4]
_chemical_formula_sum '[P4 H36 C4 N16 O16]'
_cell_volume [729.1805]
_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 0.2801 0.0001 0.6214 1
P P1 2 0.3117 0.9837 0.1309 1
H H2 2 0.0268 0.9979 0.2378 1
H H3 2 0.0631 0.7311 0.8595 1
H H4 2 0.0667 0.7253 0.3628 1
H H5 2 0.0759 0.1889 0.8798 1
H H6 2 0.0859 0.1793 0.3772 1
H H7 2 0.2179 0.6285 0.5964 1
H H8 2 0.2238 0.3937 0.6037 1
H H9 2 0.2275 0.6176 0.0935 1
H H10 2 0.2299 0.3821 0.1009 1
H H11 2 0.2975 0.2822 0.8548 1
H H12 2 0.3055 0.2771 0.3564 1
H H13 2 0.3906 0.6211 0.7766 1
H H14 2 0.3962 0.6424 0.2869 1
H H15 2 0.4002 0.6357 0.4015 1
H H16 2 0.4025 0.6549 0.8880 1
H H17 2 0.4397 0.8441 0.4980 1
H H18 2 0.4413 0.8439 0.9979 1
H H19 2 0.4685 0.9899 0.7371 1
C C20 2 0.0435 0.4627 0.8754 1
C C21 2 0.0507 0.4544 0.3727 1
N N22 2 0.1410 0.6052 0.8660 1
N N23 2 0.1450 0.5981 0.3665 1
N N24 2 0.1472 0.2976 0.8726 1
N N25 2 0.1483 0.5206 0.6185 1
N N26 2 0.1549 0.5103 0.1128 1
N N27 2 0.1550 0.2898 0.3696 1
N N28 2 0.3484 0.5776 0.8447 1
N N29 2 0.3531 0.5748 0.3490 1
O O30 2 0.0578 0.0315 0.6600 1
O O31 2 0.0772 0.0203 0.1663 1
O O32 2 0.3097 0.8474 0.5447 1
O O33 2 0.3217 0.8407 0.0505 1
O O34 2 0.3647 0.1652 0.5776 1
O O35 2 0.3788 0.1552 0.0848 1
O O36 2 0.4023 0.9070 0.7005 1
O O37 2 0.4226 0.8981 0.2092 1
] | 5.013 | 0.071 | 0.6738 | 0.0714 |
MP | BaSiF6 | data_[Ba3Si3F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Si 1.9000 1.1000 0.5400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.3332]
_cell_length_b [7.3332]
_cell_length_c [7.1018]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [BaSiF6]
_chemical_formula_sum '[Ba3 Si3 F18]'
_cell_volume [330.7405]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 3 0.0000 0.0000 0.5000 1
Si Si1 3 0.0000 0.0000 0.0000 1
F F2 18 0.1093 0.2185 0.1427 1
] | 7.416 | 0.0 | 0.773 | 0.0 |
MP | ZrCo3(BO4)2 | data_[Zr2Co6B4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
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 [Pmc2_1]
_cell_length_a [3.3317]
_cell_length_b [9.3753]
_cell_length_c [9.5627]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [ZrCo3(BO4)2]
_chemical_formula_sum '[Zr2 Co6 B4 O16]'
_cell_volume [298.6940]
_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
[
Zr Zr0 2 0.5000 0.1646 0.8986 1
Co Co1 2 0.0000 0.0776 0.5931 1
Co Co2 2 0.0000 0.3330 0.1233 1
Co Co3 2 0.5000 0.4405 0.3996 1
B B4 2 0.0000 0.3736 0.6715 1
B B5 2 0.5000 0.1222 0.3186 1
O O6 2 0.0000 0.1302 0.0182 1
O O7 2 0.0000 0.2391 0.7450 1
O O8 2 0.0000 0.3700 0.5291 1
O O9 2 0.0000 0.4960 0.7516 1
O O10 2 0.5000 0.0006 0.7322 1
O O11 2 0.5000 0.0838 0.4601 1
O O12 2 0.5000 0.2584 0.2707 1
O O13 2 0.5000 0.3626 0.9883 1
] | 1.32 | 0.396 | 0.3677 | 0.253 |
MP | TeWSe | data_[Te2W2Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.4371]
_cell_length_b [3.4371]
_cell_length_c [24.4741]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [TeWSe]
_chemical_formula_sum '[Te2 W2 Se2]'
_cell_volume [250.3937]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 1 0.3333 0.6667 0.3751 1
Te Te1 1 0.3333 0.6667 0.5277 1
W W2 1 0.3333 0.6667 0.1504 1
W W3 1 0.6667 0.3333 0.4514 1
Se Se4 1 0.6667 0.3333 0.0833 1
Se Se5 1 0.6667 0.3333 0.2176 1
] | 0.485 | 0.044 | 0.201 | 0.0492 |
MP | Cu3Ag3(PS4)2 | data_[Cu3Ag3P2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.2948]
_cell_length_b [6.4475]
_cell_length_c [7.7396]
_cell_angle_alpha [89.7182]
_cell_angle_beta [89.8497]
_cell_angle_gamma [89.9118]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cu3Ag3(PS4)2]
_chemical_formula_sum '[Cu3 Ag3 P2 S8]'
_cell_volume [314.1094]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 1 0.0121 0.3277 0.7514 1
Cu Cu1 1 0.5051 0.6840 0.2515 1
Cu Cu2 1 0.5088 0.6758 0.7499 1
Ag Ag3 1 0.0092 0.8426 0.5029 1
Ag Ag4 1 0.0124 0.3211 0.2478 1
Ag Ag5 1 0.5014 0.1524 0.9963 1
P P6 1 0.5035 0.1829 0.5057 1
P P7 1 0.9990 0.8154 0.9944 1
S S8 1 0.3328 0.7873 0.9991 1
S S9 1 0.3736 0.3406 0.7193 1
S S10 1 0.4073 0.3385 0.2818 1
S S11 1 0.4103 0.8689 0.5019 1
S S12 1 0.8301 0.1972 0.5195 1
S S13 1 0.8694 0.6872 0.2178 1
S S14 1 0.8756 0.6559 0.7802 1
S S15 1 0.9055 0.1225 0.9803 1
] | 0.997 | 0.005 | 0.3143 | 0.0088 |
MP | KBaNbS4 | data_[K4Ba4Nb4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ba 0.8900 2.1500 1.4900
Nb 1.6000 1.4500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.3342]
_cell_length_b [7.0745]
_cell_length_c [12.7692]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KBaNbS4]
_chemical_formula_sum '[K4 Ba4 Nb4 S16]'
_cell_volume [843.2191]
_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 0.1356 0.2500 0.0747 1
Ba Ba1 4 0.0205 0.7500 0.3240 1
Nb Nb2 4 0.2293 0.2500 0.4235 1
S S3 8 0.1810 0.0098 0.8414 1
S S4 4 0.0158 0.7500 0.5827 1
S S5 4 0.1942 0.7500 0.0942 1
] | 2.073 | 0.0 | 0.4631 | 0.0 |
MP | Li4Ti3Cr3(TeO8)2 | data_[Li8Ti6Cr6Te4O32]
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
Cr 1.6600 1.4000 0.9400
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.6386]
_cell_length_b [5.9881]
_cell_length_c [10.1722]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2054]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Ti3Cr3(TeO8)2]
_chemical_formula_sum '[Li8 Ti6 Cr6 Te4 O32]'
_cell_volume [648.0141]
_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 0.0018 0.0000 0.5082 1
Li Li1 2 0.1656 0.5000 0.5961 1
Li Li2 2 0.3357 0.0000 0.1001 1
Li Li3 2 0.4938 0.5000 0.0100 1
Ti Ti4 4 0.4055 0.2521 0.7767 1
Ti Ti5 2 0.3244 0.5000 0.2745 1
Cr Cr6 4 0.0874 0.2506 0.2879 1
Cr Cr7 2 0.1682 0.0000 0.7880 1
Te Te8 2 0.1454 0.5000 0.0054 1
Te Te9 2 0.3406 0.0000 0.4995 1
O O10 4 0.0661 0.2533 0.9108 1
O O11 4 0.2492 0.2676 0.1800 1
O O12 4 0.2686 0.2479 0.6658 1
O O13 4 0.4253 0.2551 0.3997 1
O O14 2 0.0019 0.0000 0.6911 1
O O15 2 0.0211 0.5000 0.1606 1
O O16 2 0.1555 0.0000 0.3990 1
O O17 2 0.1739 0.5000 0.3889 1
O O18 2 0.3387 0.0000 0.8846 1
O O19 2 0.3505 0.5000 0.8858 1
O O20 2 0.4837 0.0000 0.6632 1
O O21 2 0.4957 0.5000 0.1955 1
] | 0.33 | 0.074 | 0.1547 | 0.0737 |
MP | Li2MnV3O8 | data_[Li8Mn4V12O32]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.2949]
_cell_length_b [5.9518]
_cell_length_c [10.3655]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2914]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2MnV3O8]
_chemical_formula_sum '[Li8 Mn4 V12 O32]'
_cell_volume [599.4741]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1908 0.2537 0.8139 1
Mn Mn1 4 0.2500 0.2500 0.5000 1
V V2 4 0.0000 0.0000 0.0000 1
V V3 4 0.0000 0.2440 0.2500 1
V V4 4 0.0000 0.5000 0.0000 1
O O5 8 0.1050 0.2360 0.1134 1
O O6 8 0.1230 0.0260 0.3851 1
O O7 8 0.1239 0.5312 0.8827 1
O O8 8 0.1249 0.2443 0.6077 1
] | 0.554 | 0.05 | 0.2192 | 0.0544 |
MP | Ba(ZnAs)2 | data_[Ba4Zn8As8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zn 1.6500 1.3500 0.8800
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.1428]
_cell_length_b [4.2981]
_cell_length_c [11.0137]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba(ZnAs)2]
_chemical_formula_sum '[Ba4 Zn8 As8]'
_cell_volume [480.1397]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.2477 0.2500 0.8253 1
Zn Zn1 4 0.0491 0.2500 0.1173 1
Zn Zn2 4 0.0986 0.2500 0.5494 1
As As3 4 0.0224 0.7500 0.6601 1
As As4 4 0.1497 0.7500 0.0389 1
] | 0.297 | 0.0 | 0.1437 | 0.0 |
MP | Ca2H2S2O7 | data_[Ca8H8S8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [10.7210]
_cell_length_b [6.9111]
_cell_length_c [9.5195]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Ca2H2S2O7]
_chemical_formula_sum '[Ca8 H8 S8 O28]'
_cell_volume [705.3394]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.1465 0.4974 0.6346 1
H H1 8 0.0682 0.1391 0.7263 1
S S2 8 0.1169 0.1815 0.3874 1
O O3 8 0.0615 0.3899 0.3929 1
O O4 8 0.1983 0.1789 0.5208 1
O O5 8 0.2067 0.1945 0.2613 1
O O6 4 0.0000 0.2271 0.7500 1
] | 5.119 | 0.091 | 0.679 | 0.0864 |
MP | MgU(PbO3)2 | data_[Mg2U2Pb4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
U 1.3800 1.7500 0.9913
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8740]
_cell_length_b [5.8446]
_cell_length_c [10.2720]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.0407]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MgU(PbO3)2]
_chemical_formula_sum '[Mg2 U2 Pb4 O12]'
_cell_volume [292.2179]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.5000 0.0000 0.0000 1
U U1 2 0.0000 0.0000 0.5000 1
Pb Pb2 4 0.2816 0.0275 0.2613 1
O O3 4 0.1761 0.2109 0.9782 1
O O4 4 0.2873 0.6948 0.9861 1
O O5 4 0.3035 0.0188 0.7506 1
] | 1.341 | 0.038 | 0.3709 | 0.0438 |
MP | Li4MnCo2O7 | data_[Li8Mn2Co4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1011]
_cell_length_b [5.8768]
_cell_length_c [8.6084]
_cell_angle_alpha [91.7436]
_cell_angle_beta [94.6217]
_cell_angle_gamma [108.4773]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4MnCo2O7]
_chemical_formula_sum '[Li8 Mn2 Co4 O14]'
_cell_volume [243.5382]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0004 0.5020 0.9951 1
Li Li1 1 0.1424 0.7850 0.2891 1
Li Li2 1 0.2815 0.0670 0.5764 1
Li Li3 1 0.4320 0.3660 0.8523 1
Li Li4 1 0.5714 0.6396 0.1436 1
Li Li5 1 0.7183 0.9285 0.4329 1
Li Li6 1 0.8543 0.2128 0.7116 1
Li Li7 1 0.8569 0.7138 0.7133 1
Mn Mn8 1 0.2871 0.5734 0.5736 1
Mn Mn9 1 0.9984 0.9967 0.9964 1
Co Co10 1 0.1430 0.2858 0.2867 1
Co Co11 1 0.4276 0.8557 0.8557 1
Co Co12 1 0.5727 0.1448 0.1444 1
Co Co13 1 0.7148 0.4290 0.4293 1
O O14 1 0.0039 0.7190 0.5011 1
O O15 1 0.0197 0.2601 0.4949 1
O O16 1 0.1572 0.0253 0.8037 1
O O17 1 0.1673 0.5485 0.7790 1
O O18 1 0.2634 0.3079 0.0790 1
O O19 1 0.2828 0.8473 0.0617 1
O O20 1 0.4079 0.5947 0.3608 1
O O21 1 0.4496 0.1250 0.3478 1
O O22 1 0.5456 0.8784 0.6477 1
O O23 1 0.5598 0.4077 0.6257 1
O O24 1 0.7101 0.7060 0.9307 1
O O25 1 0.7169 0.1549 0.9386 1
O O26 1 0.8364 0.4454 0.2198 1
O O27 1 0.8787 0.9798 0.2093 1
] | 0.001 | 0.084 | 0.0017 | 0.0813 |
MP | Sr7SiN6 | data_[Sr28Si4N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [11.6116]
_cell_length_b [6.6005]
_cell_length_c [13.7455]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Sr7SiN6]
_chemical_formula_sum '[Sr28 Si4 N24]'
_cell_volume [1053.4853]
_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 0.0388 0.2605 0.4806 1
Sr Sr1 8 0.2067 0.1133 0.8726 1
Sr Sr2 8 0.2210 0.1424 0.1247 1
Sr Sr3 4 0.0000 0.4417 0.7500 1
Si Si4 4 0.0000 0.0711 0.2500 1
N N5 8 0.0414 0.0866 0.6486 1
N N6 8 0.1193 0.2310 0.2890 1
N N7 8 0.1660 0.4064 0.9999 1
] | 1.156 | 0.014 | 0.3419 | 0.0199 |
MP | KHoBeF6 | data_[K2Ho2Be2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ho 1.2300 1.7500 1.0410
Be 1.5700 1.0500 0.5900
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.4239]
_cell_length_b [5.8419]
_cell_length_c [7.0861]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.0113]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KHoBeF6]
_chemical_formula_sum '[K2 Ho2 Be2 F12]'
_cell_volume [244.7669]
_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 0.4286 0.7500 0.7954 1
Ho Ho1 2 0.1119 0.7500 0.1802 1
Be Be2 2 0.2669 0.2500 0.5360 1
F F3 4 0.1782 0.0015 0.9652 1
F F4 4 0.2673 0.0345 0.4045 1
F F5 2 0.0572 0.2500 0.5912 1
F F6 2 0.4886 0.2500 0.7374 1
] | 7.403 | 0.0 | 0.7726 | 0.0 |
MP | NaMg30WO32 | data_[Na1Mg30W1O32]
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
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.5657]
_cell_length_b [8.5657]
_cell_length_c [8.5602]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [NaMg30WO32]
_chemical_formula_sum '[Na1 Mg30 W1 O32]'
_cell_volume [628.0658]
_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 0.0000 0.0000 0.0000 1
Mg Mg1 8 0.0000 0.2477 0.2490 1
Mg Mg2 8 0.2450 0.5000 0.2535 1
Mg Mg3 4 0.2439 0.2439 0.0000 1
Mg Mg4 4 0.2487 0.2487 0.5000 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
W W9 1 0.5000 0.5000 0.0000 1
O O10 8 0.2512 0.2512 0.2493 1
O O11 4 0.0000 0.2528 0.5000 1
O O12 4 0.0000 0.2633 0.0000 1
O O13 4 0.0000 0.5000 0.2522 1
O O14 4 0.2478 0.5000 0.0000 1
O O15 4 0.2513 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2630 1
O O17 2 0.5000 0.5000 0.2538 1
] | 3.115 | 0.034 | 0.5572 | 0.0402 |
MP | K5Mo4O14F | data_[K20Mo16O56F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [18.2246]
_cell_length_b [10.9098]
_cell_length_c [8.6333]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.0394]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K5Mo4O14F]
_chemical_formula_sum '[K20 Mo16 O56 F4]'
_cell_volume [1699.6630]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.1139 0.4320 0.2721 1
K K1 8 0.2202 0.1028 0.0909 1
K K2 4 0.0000 0.0590 0.2500 1
Mo Mo3 8 0.0476 0.2543 0.9288 1
Mo Mo4 8 0.1509 0.2177 0.6038 1
O O5 8 0.0010 0.3218 0.4291 1
O O6 8 0.0613 0.1878 0.6913 1
O O7 8 0.0715 0.1066 0.0053 1
O O8 8 0.1349 0.3318 0.9503 1
O O9 8 0.1437 0.1596 0.4110 1
O O10 8 0.1728 0.3761 0.5997 1
O O11 8 0.2242 0.1393 0.7223 1
F F12 4 0.0000 0.3923 0.7500 1
] | 3.659 | 0.001 | 0.596 | 0.0024 |
MP | H12OsN5Cl3O | data_[H24Os2N10Cl6O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Os 2.2000 1.3000 0.6730
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 [I4mm]
_cell_length_a [7.6292]
_cell_length_b [7.6292]
_cell_length_c [8.6609]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [H12OsN5Cl3O]
_chemical_formula_sum '[H24 Os2 N10 Cl6 O2]'
_cell_volume [504.1020]
_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
[
H H0 16 0.1571 0.3128 0.0727 1
H H1 8 0.2254 0.7746 0.9062 1
Os Os2 2 0.0000 0.0000 0.0321 1
N N3 8 0.1982 0.8018 0.0195 1
N N4 2 0.0000 0.0000 0.2342 1
Cl Cl5 4 0.0000 0.5000 0.2304 1
Cl Cl6 2 0.0000 0.0000 0.7626 1
O O7 2 0.0000 0.0000 0.3708 1
] | 2.088 | 0.023 | 0.4647 | 0.0295 |
MP | Na5H7(Se2O9)2 | data_[Na5H7Se4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.2491]
_cell_length_b [7.4970]
_cell_length_c [11.2084]
_cell_angle_alpha [98.3120]
_cell_angle_beta [96.4062]
_cell_angle_gamma [97.6585]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na5H7(Se2O9)2]
_chemical_formula_sum '[Na5 H7 Se4 O18]'
_cell_volume [510.3573]
_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 0.1408 0.7451 0.7379 1
Na Na1 1 0.4058 0.7996 0.1071 1
Na Na2 1 0.4901 0.0256 0.4617 1
Na Na3 1 0.5992 0.1536 0.8812 1
Na Na4 1 0.9775 0.2348 0.2803 1
H H5 1 0.0667 0.3063 0.0271 1
H H6 1 0.2653 0.0360 0.0259 1
H H7 1 0.3695 0.6832 0.3829 1
H H8 1 0.4499 0.6278 0.4084 1
H H9 1 0.5649 0.3586 0.5621 1
H H10 1 0.6571 0.3219 0.5948 1
H H11 1 0.8886 0.8055 0.8957 1
Se Se12 1 0.0637 0.1931 0.7132 1
Se Se13 1 0.4516 0.3339 0.1777 1
Se Se14 1 0.5625 0.5935 0.8334 1
Se Se15 1 0.9343 0.7639 0.2949 1
O O16 1 0.0954 0.1898 0.5363 1
O O17 1 0.1047 0.9566 0.0027 1
O O18 1 0.1145 0.4095 0.7801 1
O O19 1 0.1417 0.8350 0.5368 1
O O20 1 0.1717 0.8800 0.2766 1
O O21 1 0.2531 0.0762 0.7640 1
O O22 1 0.3713 0.2705 0.3073 1
O O23 1 0.4341 0.7636 0.8970 1
O O24 1 0.4668 0.1364 0.0783 1
O O25 1 0.6287 0.4773 0.9454 1
O O26 1 0.7196 0.8591 0.2493 1
O O27 1 0.8083 0.0955 0.7081 1
O O28 1 0.8220 0.7321 0.8166 1
O O29 1 0.9027 0.1424 0.4632 1
O O30 1 0.9116 0.5429 0.2408 1
O O31 1 0.9306 0.2170 0.0103 1
O O32 1 0.9392 0.7942 0.4765 1
O O33 1 0.9864 0.0696 0.0752 1
] | 0.017 | 0.417 | 0.0161 | 0.262 |
MP | V2NO5 | data_[V8N4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.6616]
_cell_length_b [3.6649]
_cell_length_c [11.6552]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9885]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [V2NO5]
_chemical_formula_sum '[V8 N4 O20]'
_cell_volume [497.8289]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.0700 0.0000 0.6580 1
V V1 4 0.2209 0.0000 0.3390 1
N N2 4 0.0447 0.5000 0.0185 1
O O3 4 0.0611 0.0000 0.7944 1
O O4 4 0.0778 0.0000 0.3989 1
O O5 4 0.1076 0.5000 0.6280 1
O O6 4 0.2027 0.0000 0.2027 1
O O7 4 0.2414 0.0000 0.6255 1
] | 2.379 | 0.055 | 0.4942 | 0.0585 |
MP | Li2NbFe3O8 | data_[Li8Nb4Fe12O32]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_332]
_cell_length_a [8.6055]
_cell_length_b [8.6055]
_cell_length_c [8.6055]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [212]
_chemical_formula_structural [Li2NbFe3O8]
_chemical_formula_sum '[Li8 Nb4 Fe12 O32]'
_cell_volume [637.2796]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0005 0.4995 0.5005 1
Nb Nb1 4 0.1250 0.8750 0.3750 1
Fe Fe2 12 0.1179 0.1321 0.6250 1
O O3 24 0.1107 0.3843 0.1121 1
O O4 8 0.1147 0.6147 0.8853 1
] | 1.693 | 0.049 | 0.419 | 0.0535 |
MP | ErF3 | data_[Er4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.1336]
_cell_length_b [6.8520]
_cell_length_c [4.7396]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ErF3]
_chemical_formula_sum '[Er4 F12]'
_cell_volume [199.1911]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 4 0.1353 0.7500 0.5391 1
F F1 8 0.1613 0.0637 0.3488 1
F F2 4 0.0355 0.2500 0.8691 1
] | 7.616 | 0.0 | 0.7799 | 0.0 |
MP | KCr2AgO7 | data_[K4Cr8Ag4O28]
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
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [15.4866]
_cell_length_b [5.9293]
_cell_length_c [7.8075]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KCr2AgO7]
_chemical_formula_sum '[K4 Cr8 Ag4 O28]'
_cell_volume [716.9260]
_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 0.2113 0.2500 0.3568 1
Cr Cr1 4 0.0572 0.7500 0.1964 1
Cr Cr2 4 0.1448 0.2500 0.8236 1
Ag Ag3 4 0.0488 0.7500 0.6574 1
O O4 8 0.0567 0.5209 0.3190 1
O O5 8 0.1507 0.0222 0.7013 1
O O6 4 0.0409 0.2500 0.9223 1
O O7 4 0.1385 0.7500 0.0658 1
O O8 4 0.2205 0.2500 0.9671 1
] | 1.697 | 0.01 | 0.4195 | 0.0152 |
MP | Cs2AlInF6 | data_[Cs8Al4In4F24]
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
In 1.7800 1.5500 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.1655]
_cell_length_b [9.1655]
_cell_length_c [9.1655]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2AlInF6]
_chemical_formula_sum '[Cs8 Al4 In4 F24]'
_cell_volume [769.9666]
_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
Al Al1 4 0.0000 0.0000 0.0000 1
In In2 4 0.0000 0.0000 0.5000 1
F F3 24 0.0000 0.0000 0.2022 1
] | 4.564 | 0.012 | 0.6504 | 0.0176 |
MP | SmH2ClO2 | data_[Sm4H8Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.8103]
_cell_length_b [3.7864]
_cell_length_c [6.3307]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SmH2ClO2]
_chemical_formula_sum '[Sm4 H8 Cl4 O8]'
_cell_volume [307.0724]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.0613 0.7500 0.2485 1
H H1 4 0.1123 0.7500 0.6933 1
H H2 4 0.1503 0.2500 0.9413 1
Cl Cl3 4 0.2191 0.2500 0.4110 1
O O4 4 0.0425 0.7500 0.6316 1
O O5 4 0.0801 0.2500 0.0018 1
] | 4.722 | 0.0 | 0.6588 | 0.0 |
MP | Li2AlCuF6 | data_[Li8Al4Cu4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
Cu 1.9000 1.3500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.9489]
_cell_length_b [7.9489]
_cell_length_c [7.9489]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Li2AlCuF6]
_chemical_formula_sum '[Li8 Al4 Cu4 F24]'
_cell_volume [502.2544]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2500 0.2500 0.2500 1
Al Al1 4 0.0000 0.0000 0.0000 1
Cu Cu2 4 0.0000 0.0000 0.5000 1
F F3 24 0.0000 0.0000 0.2280 1
] | 0.079 | 0.319 | 0.0537 | 0.218 |
MP | TaP2Se2Cl5 | data_[Ta8P16Se16Cl40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9121]
_cell_length_b [14.0592]
_cell_length_c [27.9796]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.3225]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TaP2Se2Cl5]
_chemical_formula_sum '[Ta8 P16 Se16 Cl40]'
_cell_volume [2675.0015]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 4 0.0326 0.6105 0.7009 1
Ta Ta1 4 0.2567 0.7098 0.4716 1
P P2 4 0.0823 0.5782 0.8573 1
P P3 4 0.2477 0.5907 0.7948 1
P P4 4 0.3338 0.6613 0.9008 1
P P5 4 0.4714 0.0761 0.3819 1
Se Se6 4 0.1382 0.0706 0.3829 1
Se Se7 4 0.3856 0.7282 0.8295 1
Se Se8 4 0.4295 0.0532 0.5702 1
Se Se9 4 0.4674 0.0306 0.3032 1
Cl Cl10 4 0.0321 0.1903 0.0852 1
Cl Cl11 4 0.1067 0.5281 0.2741 1
Cl Cl12 4 0.1246 0.6486 0.9973 1
Cl Cl13 4 0.1583 0.1309 0.8739 1
Cl Cl14 4 0.1610 0.2006 0.7553 1
Cl Cl15 4 0.1862 0.6087 0.5297 1
Cl Cl16 4 0.2416 0.7429 0.7018 1
Cl Cl17 4 0.2817 0.5177 0.6781 1
Cl Cl18 4 0.4151 0.6050 0.4266 1
Cl Cl19 4 0.4325 0.2402 0.4880 1
] | 1.908 | 0.0 | 0.4448 | 0.0 |
MP | CoBP(HO3)2 | data_[Co6B6P6H12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [7.5651]
_cell_length_b [7.5651]
_cell_length_c [12.7247]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [CoBP(HO3)2]
_chemical_formula_sum '[Co6 B6 P6 H12 O36]'
_cell_volume [630.6761]
_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
[
Co Co0 3 0.0000 0.1315 0.1667 1
Co Co1 3 0.0000 0.2428 0.6667 1
B B2 6 0.2540 0.5636 0.0424 1
P P3 6 0.0724 0.3210 0.4046 1
H H4 6 0.0963 0.6434 0.8293 1
H H5 6 0.2693 0.5701 0.5773 1
O O6 6 0.0228 0.2157 0.8292 1
O O7 6 0.0722 0.4701 0.9721 1
O O8 6 0.0867 0.8798 0.9869 1
O O9 6 0.1707 0.7616 0.7834 1
O O10 6 0.2138 0.5562 0.6488 1
O O11 6 0.2435 0.7268 0.1077 1
] | 2.886 | 0.056 | 0.5391 | 0.0594 |
MP | KNa7V8O24 | data_[K1Na7V8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [7.5569]
_cell_length_b [7.5569]
_cell_length_c [7.5569]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [KNa7V8O24]
_chemical_formula_sum '[K1 Na7 V8 O24]'
_cell_volume [431.5439]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.5000 0.5000 0.5000 1
Na Na1 3 0.0000 0.0000 0.5000 1
Na Na2 3 0.0000 0.5000 0.5000 1
Na Na3 1 0.0000 0.0000 0.0000 1
V V4 8 0.2495 0.2495 0.2495 1
O O5 12 0.0000 0.2498 0.2498 1
O O6 12 0.2483 0.2483 0.5000 1
] | 0.225 | 0.157 | 0.1179 | 0.1305 |
MP | MgN8 | data_[Mg2N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [6.2962]
_cell_length_b [6.2962]
_cell_length_c [8.7025]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [MgN8]
_chemical_formula_sum '[Mg2 N16]'
_cell_volume [344.9799]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.0000 0.0000 1
N N1 8 0.0674 0.3255 0.0000 1
N N2 4 0.0000 0.0000 0.2712 1
N N3 4 0.0000 0.5000 0.0000 1
] | 0.772 | 1.396 | 0.2701 | 0.5466 |
MP | Si(AgO)4 | data_[Si2Ag8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [P4_2/n]
_cell_length_a [7.4619]
_cell_length_b [7.4619]
_cell_length_c [4.9678]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [86]
_chemical_formula_structural [Si(AgO)4]
_chemical_formula_sum '[Si2 Ag8 O8]'
_cell_volume [276.6041]
_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
[
Si Si0 2 0.0000 0.0000 0.5000 1
Ag Ag1 8 0.1132 0.3189 0.0462 1
O O2 8 0.0615 0.8277 0.3107 1
] | 0.673 | 0.02 | 0.2481 | 0.0264 |
MP | ZnH8(CO2)4 | data_[Zn4H32C16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.0753]
_cell_length_b [13.4296]
_cell_length_c [6.8277]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.3183]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ZnH8(CO2)4]
_chemical_formula_sum '[Zn4 H32 C16 O32]'
_cell_volume [821.1582]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.2500 0.2500 0.5000 1
H H1 8 0.0958 0.2543 0.1196 1
H H2 8 0.1405 0.3763 0.7413 1
H H3 8 0.1531 0.4365 0.5475 1
H H4 8 0.2079 0.3478 0.1280 1
C C5 8 0.0260 0.0751 0.4955 1
C C6 8 0.1124 0.0184 0.0025 1
O O7 8 0.0519 0.1676 0.4894 1
O O8 8 0.1218 0.3708 0.5962 1
O O9 8 0.1817 0.2880 0.2001 1
O O10 8 0.2478 0.0418 0.0039 1
] | 2.631 | 0.14 | 0.5174 | 0.1198 |
MP | SbTeI | data_[Sb4Te4I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Te 2.1000 1.4000 1.2933
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.7983]
_cell_length_b [4.3002]
_cell_length_c [9.7572]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.9560]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SbTeI]
_chemical_formula_sum '[Sb4 Te4 I4]'
_cell_volume [468.9162]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.1306 0.0000 0.7566 1
Te Te1 4 0.1829 0.0000 0.0963 1
I I2 4 0.0727 0.5000 0.3664 1
] | 0.843 | 0.003 | 0.2848 | 0.0058 |
MP | Li2V18O39 | data_[Li4V36O78]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [22.2497]
_cell_length_b [3.7478]
_cell_length_c [17.4794]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.9468]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li2V18O39]
_chemical_formula_sum '[Li4 V36 O78]'
_cell_volume [1408.2533]
_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 0.2399 0.5000 0.3404 1
V V1 4 0.0226 0.0000 0.6911 1
V V2 4 0.0520 0.5000 0.0987 1
V V3 4 0.0657 0.0000 0.5275 1
V V4 4 0.0890 0.5000 0.8246 1
V V5 4 0.1188 0.0000 0.2374 1
V V6 4 0.1387 0.5000 0.6549 1
V V7 4 0.1916 0.5000 0.0219 1
V V8 4 0.2019 0.0000 0.4490 1
V V9 4 0.2407 0.5000 0.8482 1
O O10 4 0.0063 0.0000 0.4284 1
O O11 4 0.0260 0.5000 0.8605 1
O O12 4 0.0460 0.0000 0.2828 1
O O13 4 0.0506 0.5000 0.7023 1
O O14 4 0.0646 0.0000 0.1245 1
O O15 4 0.0785 0.5000 0.5460 1
O O16 4 0.0843 0.0000 0.7955 1
O O17 4 0.1092 0.5000 0.2116 1
O O18 4 0.1122 0.0000 0.6456 1
O O19 4 0.1259 0.5000 0.0533 1
O O20 4 0.1367 0.0000 0.4802 1
O O21 4 0.1542 0.5000 0.9073 1
O O22 4 0.1696 0.0000 0.3335 1
O O23 4 0.1724 0.5000 0.7699 1
O O24 4 0.2008 0.0000 0.1969 1
O O25 4 0.2081 0.5000 0.6320 1
O O26 4 0.2210 0.0000 0.0330 1
O O27 4 0.2296 0.5000 0.4512 1
O O28 4 0.2438 0.0000 0.8743 1
O O29 2 0.0000 0.5000 0.0000 1
] | 0.038 | 0.073 | 0.0304 | 0.0729 |
MP | Cu2HgGeS4 | data_[Cu4Hg2Ge2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Hg 2.0000 1.5000 1.2450
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [7.7993]
_cell_length_b [6.5845]
_cell_length_c [6.3654]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Cu2HgGeS4]
_chemical_formula_sum '[Cu4 Hg2 Ge2 S8]'
_cell_volume [326.8952]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.2494 0.8325 0.5222 1
Hg Hg1 2 0.0000 0.3499 0.5261 1
Ge Ge2 2 0.0000 0.6736 0.0180 1
S S3 4 0.2298 0.8419 0.8837 1
S S4 2 0.0000 0.3368 0.9315 1
S S5 2 0.0000 0.7141 0.3745 1
] | 0.046 | 0.004 | 0.0353 | 0.0073 |
MP | Na4Ti5Mn4O18 | data_[Na8Ti10Mn8O36]
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
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [9.4269]
_cell_length_b [26.4964]
_cell_length_c [2.9434]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Na4Ti5Mn4O18]
_chemical_formula_sum '[Na8 Ti10 Mn8 O36]'
_cell_volume [735.1947]
_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 0.1703 0.9933 0.0000 1
Na Na1 4 0.2104 0.2028 0.0000 1
Ti Ti2 4 0.0151 0.1049 0.0000 1
Ti Ti3 4 0.1375 0.8092 0.5000 1
Ti Ti4 2 0.0000 0.5000 0.0000 1
Mn Mn5 4 0.0289 0.3072 0.0000 1
Mn Mn6 4 0.1414 0.5902 0.5000 1
O O7 4 0.0112 0.5762 0.0000 1
O O8 4 0.0261 0.9401 0.5000 1
O O9 4 0.0532 0.1570 0.5000 1
O O10 4 0.0858 0.7651 0.0000 1
O O11 4 0.0908 0.6696 0.5000 1
O O12 4 0.1391 0.5009 0.5000 1
O O13 4 0.1603 0.2879 0.5000 1
O O14 4 0.1696 0.8590 0.0000 1
O O15 4 0.2186 0.0915 0.0000 1
] | 0.833 | 0.026 | 0.2828 | 0.0325 |
MP | KEu2I5 | data_[K4Eu8I20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Eu 1.2000 1.8500 1.1985
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.0318]
_cell_length_b [9.0145]
_cell_length_c [14.3954]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1456]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KEu2I5]
_chemical_formula_sum '[K4 Eu8 I20]'
_cell_volume [1301.7929]
_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 0.4923 0.0490 0.1708 1
Eu Eu1 4 0.0031 0.5252 0.3197 1
Eu Eu2 4 0.2489 0.5732 0.0057 1
I I3 4 0.0406 0.1617 0.4002 1
I I4 4 0.2162 0.5439 0.5024 1
I I5 4 0.2195 0.1650 0.6828 1
I I6 4 0.2311 0.6888 0.7842 1
I I7 4 0.4629 0.1744 0.4145 1
] | 1.252 | 0.009 | 0.3573 | 0.014 |
MP | Sc2PbSe4 | data_[Sc8Pb4Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Pb 2.3300 1.8000 1.1225
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.3538]
_cell_length_b [3.9430]
_cell_length_c [14.4035]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sc2PbSe4]
_chemical_formula_sum '[Sc8 Pb4 Se16]'
_cell_volume [701.6103]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 4 0.0527 0.7500 0.8887 1
Sc Sc1 4 0.0829 0.7500 0.4061 1
Pb Pb2 4 0.2401 0.7500 0.6766 1
Se Se3 4 0.0337 0.2500 0.2849 1
Se Se4 4 0.0916 0.7500 0.0722 1
Se Se5 4 0.1233 0.2500 0.5313 1
Se Se6 4 0.2020 0.2500 0.8435 1
] | 1.234 | 0.02 | 0.3545 | 0.0264 |
MP | VPO5 | data_[V4P4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.8143]
_cell_length_b [6.2349]
_cell_length_c [7.2389]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [VPO5]
_chemical_formula_sum '[V4 P4 O20]'
_cell_volume [352.6910]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.1732 0.2500 0.7720 1
P P1 4 0.1219 0.7500 0.8871 1
O O2 8 0.1289 0.5520 0.7600 1
O O3 4 0.0455 0.2500 0.0010 1
O O4 4 0.1331 0.7500 0.3492 1
O O5 4 0.2190 0.2500 0.5178 1
] | 1.899 | 0.002 | 0.4438 | 0.0042 |
MP | H13C4NF2 | data_[H26C8N2F4]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [6.6346]
_cell_length_b [8.8256]
_cell_length_c [5.4422]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [H13C4NF2]
_chemical_formula_sum '[H26 C8 N2 F4]'
_cell_volume [318.6599]
_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
[
H H0 8 0.1363 0.3624 0.2453 1
H H1 8 0.1823 0.3978 0.6991 1
H H2 4 0.0000 0.2620 0.0093 1
H H3 4 0.1834 0.0000 0.0667 1
H H4 2 0.0000 0.0000 0.6423 1
C C5 4 0.0000 0.3609 0.1315 1
C C6 4 0.1842 0.5000 0.8131 1
N N7 2 0.0000 0.5000 0.9728 1
F F8 4 0.0000 0.1307 0.6464 1
] | 6.537 | 0.122 | 0.7408 | 0.108 |
MP | S5N2(O2F)4 | data_[S20N8O32F16]
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
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 [13.1202]
_cell_length_b [6.8968]
_cell_length_c [13.9998]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4043]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [S5N2(O2F)4]
_chemical_formula_sum '[S20 N8 O32 F16]'
_cell_volume [1266.4217]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
S S0 4 0.1364 0.7367 0.0060 1
S S1 4 0.1370 0.1828 0.2954 1
S S2 4 0.2298 0.7096 0.8157 1
S S3 4 0.3597 0.7200 0.4907 1
S S4 4 0.3598 0.1343 0.2760 1
N N5 4 0.2414 0.7419 0.9354 1
N N6 4 0.2421 0.0314 0.2964 1
O O7 4 0.0489 0.7201 0.4486 1
O O8 4 0.0501 0.0651 0.3103 1
O O9 4 0.1603 0.1471 0.8492 1
O O10 4 0.1615 0.6702 0.5941 1
O O11 4 0.3434 0.1840 0.7304 1
O O12 4 0.3676 0.6655 0.0748 1
O O13 4 0.4250 0.5139 0.7434 1
O O14 4 0.4325 0.7166 0.4174 1
F F15 4 0.1342 0.5100 0.0270 1
F F16 4 0.1351 0.2423 0.1866 1
F F17 4 0.3434 0.5016 0.5231 1
F F18 4 0.3922 0.1784 0.3843 1
] | 4.353 | 0.128 | 0.6386 | 0.112 |
MP | NdOF | data_[Nd6O6F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.9874]
_cell_length_b [3.9874]
_cell_length_c [19.9094]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NdOF]
_chemical_formula_sum '[Nd6 O6 F6]'
_cell_volume [274.1416]
_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
[
Nd Nd0 6 0.0000 0.0000 0.2585 1
O O1 6 0.0000 0.0000 0.3780 1
F F2 6 0.0000 0.0000 0.1300 1
] | 4.503 | 0.0 | 0.647 | 0.0 |
MP | TlV3Cd4O12 | data_[Tl4V12Cd16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
V 1.6300 1.3500 0.7775
Cd 1.6900 1.5500 1.0900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [13.2716]
_cell_length_b [13.7611]
_cell_length_c [7.1983]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.0948]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [TlV3Cd4O12]
_chemical_formula_sum '[Tl4 V12 Cd16 O48]'
_cell_volume [1190.5336]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.0015 0.0225 0.7510 1
V V1 4 0.0003 0.2967 0.7496 1
V V2 4 0.2401 0.1120 0.6387 1
V V3 4 0.2608 0.3881 0.3629 1
Cd Cd4 4 0.0170 0.4956 0.4733 1
Cd Cd5 4 0.2217 0.1579 0.1441 1
Cd Cd6 4 0.2792 0.3400 0.8571 1
Cd Cd7 4 0.4996 0.2368 0.7481 1
O O8 4 0.0442 0.2243 0.9698 1
O O9 4 0.0961 0.3814 0.7303 1
O O10 4 0.1142 0.4053 0.2934 1
O O11 4 0.1627 0.1691 0.4001 1
O O12 4 0.1782 0.0003 0.6279 1
O O13 4 0.2190 0.1798 0.8225 1
O O14 4 0.2803 0.3206 0.1778 1
O O15 4 0.3209 0.4997 0.3711 1
O O16 4 0.3381 0.3318 0.6006 1
O O17 4 0.3851 0.0995 0.7097 1
O O18 4 0.4058 0.1207 0.2723 1
O O19 4 0.4554 0.2761 0.0305 1
] | 2.33 | 0.0 | 0.4894 | 0.0 |
MP | Sb8Cl2O11 | data_[Sb8Cl2O11]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.2152]
_cell_length_b [9.1631]
_cell_length_c [11.4741]
_cell_angle_alpha [82.3210]
_cell_angle_beta [86.8421]
_cell_angle_gamma [79.9925]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sb8Cl2O11]
_chemical_formula_sum '[Sb8 Cl2 O11]'
_cell_volume [432.2963]
_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
[
Sb Sb0 2 0.1340 0.1405 0.0626 1
Sb Sb1 2 0.2401 0.4470 0.6508 1
Sb Sb2 2 0.2793 0.0525 0.6819 1
Sb Sb3 2 0.3172 0.4762 0.1379 1
Cl Cl4 2 0.0787 0.8102 0.4841 1
O O5 2 0.0825 0.0017 0.2102 1
O O6 2 0.1989 0.5373 0.8058 1
O O7 2 0.2690 0.5135 0.3065 1
O O8 2 0.2860 0.2431 0.7440 1
O O9 2 0.4139 0.2523 0.1409 1
O O10 1 0.5000 0.0000 0.0000 1
] | 2.4 | 0.062 | 0.4962 | 0.0643 |
MP | RbMgCl3 | data_[Rb6Mg6Cl18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mg 1.3100 1.5000 0.8600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [7.1840]
_cell_length_b [7.1840]
_cell_length_c [17.7874]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [RbMgCl3]
_chemical_formula_sum '[Rb6 Mg6 Cl18]'
_cell_volume [795.0180]
_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 4 0.3333 0.6667 0.0894 1
Rb Rb1 2 0.0000 0.0000 0.2500 1
Mg Mg2 4 0.3333 0.6667 0.6601 1
Mg Mg3 2 0.0000 0.0000 0.0000 1
Cl Cl4 12 0.1660 0.3320 0.5816 1
Cl Cl5 6 0.0172 0.5086 0.7500 1
] | 4.61 | 0.002 | 0.6529 | 0.0042 |
MP | BaSi7N10 | data_[Ba2Si14N20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [6.9247]
_cell_length_b [6.7702]
_cell_length_c [9.6975]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.1747]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [BaSi7N10]
_chemical_formula_sum '[Ba2 Si14 N20]'
_cell_volume [436.6374]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.2894 0.4060 0.7122 1
Si Si1 2 0.1780 0.1241 0.3466 1
Si Si2 2 0.4380 0.1065 0.1118 1
Si Si3 2 0.6251 0.1186 0.4229 1
Si Si4 2 0.6859 0.4723 0.0556 1
Si Si5 2 0.8124 0.1287 0.7266 1
Si Si6 2 0.8690 0.4729 0.3674 1
Si Si7 2 0.9952 0.1345 0.0317 1
N N8 2 0.0325 0.0843 0.8629 1
N N9 2 0.0740 0.3414 0.3695 1
N N10 2 0.2166 0.1111 0.1706 1
N N11 2 0.4074 0.0772 0.4760 1
N N12 2 0.4872 0.3330 0.0572 1
N N13 2 0.6140 0.0001 0.2628 1
N N14 2 0.6512 0.3693 0.4050 1
N N15 2 0.7752 0.3829 0.7115 1
N N16 2 0.8265 0.0367 0.5629 1
N N17 2 0.8971 0.3676 0.0149 1
] | 3.912 | 0.0 | 0.6123 | 0.0 |
MP | NaNdMnWO6 | data_[Na2Nd2Mn2W2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Nd 1.1400 1.8500 1.2765
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 [P2_1]
_cell_length_a [5.5846]
_cell_length_b [5.7058]
_cell_length_c [8.0714]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0975]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [NaNdMnWO6]
_chemical_formula_sum '[Na2 Nd2 Mn2 W2 O12]'
_cell_volume [257.1922]
_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 0.2515 0.2840 0.9992 1
Nd Nd1 2 0.2385 0.2055 0.4992 1
Mn Mn2 2 0.2511 0.7524 0.2389 1
W W3 2 0.2570 0.7600 0.7592 1
O O4 2 0.0247 0.4587 0.3118 1
O O5 2 0.0563 0.4901 0.6871 1
O O6 2 0.1673 0.7284 0.9811 1
O O7 2 0.3453 0.7891 0.5083 1
O O8 2 0.4206 0.0559 0.7825 1
O O9 2 0.4549 0.0832 0.2235 1
] | 2.283 | 0.0 | 0.4848 | 0.0 |
MP | InCl | data_[In4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.4114]
_cell_length_b [12.4399]
_cell_length_c [4.5441]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [InCl]
_chemical_formula_sum '[In4 Cl4]'
_cell_volume [249.3724]
_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
[
In In0 4 0.0000 0.3864 0.2501 1
Cl Cl1 4 0.0000 0.1555 0.2659 1
] | 1.402 | 0.002 | 0.3798 | 0.0042 |
MP | V2NiO6 | data_[V16Ni8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.0673]
_cell_length_b [9.7166]
_cell_length_c [14.9124]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [V2NiO6]
_chemical_formula_sum '[V16 Ni8 O48]'
_cell_volume [1168.9442]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 8 0.0608 0.2003 0.6071 1
V V1 8 0.1477 0.2280 0.3845 1
Ni Ni2 8 0.1226 0.5228 0.7086 1
O O3 8 0.0105 0.6643 0.6385 1
O O4 8 0.1017 0.1323 0.1242 1
O O5 8 0.1231 0.1539 0.4951 1
O O6 8 0.1526 0.0974 0.6855 1
O O7 8 0.1592 0.0990 0.3099 1
O O8 8 0.1594 0.6768 0.8794 1
] | 2.661 | 0.052 | 0.52 | 0.056 |
MP | La2BeGe | data_[La4Be2Ge2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Be 1.5700 1.0500 0.5900
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.8135]
_cell_length_b [11.9813]
_cell_length_c [16.9557]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [La2BeGe]
_chemical_formula_sum '[La4 Be2 Ge2]'
_cell_volume [2196.7868]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.2494 0.0000 0.0000 1
Be Be1 2 0.0000 0.0000 0.0000 1
Ge Ge2 2 0.0000 0.5000 0.5000 1
] | 0.018 | 2.576 | 0.0168 | 0.7392 |
MP | Zr3N4 | data_[Zr9N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.4653]
_cell_length_b [3.4653]
_cell_length_c [25.4771]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Zr3N4]
_chemical_formula_sum '[Zr9 N12]'
_cell_volume [264.9450]
_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
[
Zr Zr0 6 0.0000 0.0000 0.2223 1
Zr Zr1 3 0.0000 0.0000 0.0000 1
N N2 6 0.0000 0.0000 0.1321 1
N N3 6 0.0000 0.0000 0.3783 1
] | 0.984 | 0.052 | 0.312 | 0.056 |
MP | KYH14(C2O3)6 | data_[K8Y8H112C96O144]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Y 1.2200 1.8000 1.0400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.3645]
_cell_length_b [37.9430]
_cell_length_c [12.1110]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5492]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KYH14(C2O3)6]
_chemical_formula_sum '[K8 Y8 H112 C96 O144]'
_cell_volume [3843.5103]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0596 0.2500 1
K K1 4 0.0000 0.4399 0.2500 1
Y Y2 4 0.0000 0.1746 0.2500 1
Y Y3 4 0.0000 0.3232 0.2500 1
H H4 8 0.0028 0.1245 0.0580 1
H H5 8 0.0160 0.3714 0.4475 1
H H6 8 0.0356 0.2540 0.1408 1
H H7 8 0.1646 0.3343 0.6523 1
H H8 8 0.1649 0.7955 0.5448 1
H H9 8 0.1761 0.1667 0.8605 1
H H10 8 0.1814 0.1227 0.1048 1
H H11 8 0.1835 0.3062 0.8813 1
H H12 8 0.1886 0.3751 0.3943 1
H H13 8 0.2110 0.2714 0.1282 1
H H14 8 0.2419 0.3735 0.6586 1
H H15 8 0.2482 0.4991 0.3884 1
H H16 8 0.2488 0.0001 0.8748 1
H H17 8 0.2488 0.3723 0.1421 1
C C18 8 0.0376 0.2365 0.6130 1
C C19 8 0.0466 0.0334 0.8848 1
C C20 8 0.0476 0.4678 0.6163 1
C C21 8 0.0535 0.0835 0.6010 1
C C22 8 0.0573 0.4181 0.8996 1
C C23 8 0.0874 0.2742 0.6220 1
C C24 8 0.1096 0.4317 0.6164 1
C C25 8 0.1114 0.0695 0.8834 1
C C26 8 0.1138 0.9529 0.1078 1
C C27 8 0.1140 0.4550 0.8918 1
C C28 8 0.2055 0.2255 0.6335 1
C C29 8 0.2466 0.7626 0.8621 1
O O30 8 0.0203 0.3039 0.6210 1
O O31 8 0.0667 0.1251 0.1266 1
O O32 8 0.0724 0.3719 0.3767 1
O O33 8 0.0918 0.7799 0.4031 1
O O34 8 0.0965 0.7235 0.6424 1
O O35 8 0.1028 0.0021 0.8769 1
O O36 8 0.1079 0.4988 0.6255 1
O O37 8 0.1099 0.1136 0.5876 1
O O38 8 0.1113 0.2220 0.3498 1
O O39 8 0.1150 0.3882 0.9133 1
O O40 8 0.1966 0.1956 0.1182 1
O O41 8 0.2244 0.3036 0.3550 1
O O42 8 0.2256 0.3466 0.1520 1
O O43 8 0.2390 0.1518 0.3240 1
O O44 8 0.2435 0.4178 0.6318 1
O O45 8 0.2452 0.0833 0.8683 1
O O46 8 0.2456 0.4665 0.3883 1
O O47 8 0.2470 0.9695 0.6117 1
] | 2.306 | 0.19 | 0.4871 | 0.1503 |
MP | BaCu(Si2O5)2 | data_[Ba4Cu4Si16O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/ncc]
_cell_length_a [7.5218]
_cell_length_b [7.5218]
_cell_length_c [16.5538]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [130]
_chemical_formula_structural [BaCu(Si2O5)2]
_chemical_formula_sum '[Ba4 Cu4 Si16 O40]'
_cell_volume [936.5832]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0000 0.0000 1
Si Si1 16 0.1862 0.2655 0.6553 1
Cu Cu2 4 0.0000 0.5000 0.4029 1
O O3 16 0.0290 0.2505 0.1370 1
O O4 16 0.1312 0.2762 0.9080 1
O O5 8 0.2224 0.2224 0.7500 1
] | 1.053 | 0.013 | 0.3243 | 0.0188 |
MP | V2PbO6 | data_[V12Pb6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222]
_cell_length_a [8.4914]
_cell_length_b [14.1650]
_cell_length_c [9.0819]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [21]
_chemical_formula_structural [V2PbO6]
_chemical_formula_sum '[V12 Pb6 O36]'
_cell_volume [1092.3812]
_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
[
V V0 8 0.2010 0.4638 0.2501 1
V V1 4 0.2500 0.2500 0.2235 1
Pb Pb2 4 0.0000 0.1362 0.5000 1
Pb Pb3 2 0.0000 0.0000 0.0000 1
O O4 8 0.0846 0.2505 0.3271 1
O O5 8 0.1656 0.0510 0.7844 1
O O6 8 0.2340 0.4234 0.4196 1
O O7 8 0.2451 0.1353 0.1263 1
O O8 4 0.0000 0.5000 0.2190 1
] | 2.343 | 0.105 | 0.4907 | 0.0964 |
MP | ZnCu2PH7O9 | data_[Zn4Cu8P4H28O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5300]
_cell_length_b [10.3493]
_cell_length_c [9.8925]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.9060]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnCu2PH7O9]
_chemical_formula_sum '[Zn4 Cu8 P4 H28 O36]'
_cell_volume [754.3384]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0665 0.5765 0.7092 1
Cu Cu1 4 0.4545 0.7463 0.3561 1
Cu Cu2 4 0.4917 0.5709 0.6319 1
P P3 4 0.0619 0.7014 0.4131 1
H H4 4 0.1966 0.5941 0.2104 1
H H5 4 0.2316 0.1216 0.4887 1
H H6 4 0.2559 0.1914 0.7173 1
H H7 4 0.2695 0.1119 0.0168 1
H H8 4 0.3157 0.6326 0.1017 1
H H9 4 0.3449 0.1798 0.3840 1
H H10 4 0.3649 0.5197 0.8467 1
O O11 4 0.0275 0.1684 0.6444 1
O O12 4 0.0285 0.5993 0.2951 1
O O13 4 0.0327 0.1578 0.9693 1
O O14 4 0.2692 0.7201 0.4697 1
O O15 4 0.3218 0.5916 0.1919 1
O O16 4 0.3346 0.5855 0.7713 1
O O17 4 0.3461 0.1123 0.4581 1
O O18 4 0.3792 0.2176 0.7677 1
O O19 4 0.4022 0.0935 0.0369 1
] | 0.481 | 0.029 | 0.1999 | 0.0354 |
MP | Ba2HoUO6 | data_[Ba8Ho4U4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ho 1.2300 1.7500 1.0410
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.7911]
_cell_length_b [8.7911]
_cell_length_c [8.7911]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2HoUO6]
_chemical_formula_sum '[Ba8 Ho4 U4 O24]'
_cell_volume [679.3967]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.2500 0.2500 0.2500 1
Ho Ho1 4 0.0000 0.0000 0.5000 1
U U2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2450 1
] | 0.873 | 0.0 | 0.2908 | 0.0 |
MP | VPO4 | data_[V4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.2895]
_cell_length_b [7.9179]
_cell_length_c [6.4719]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [VPO4]
_chemical_formula_sum '[V4 P4 O16]'
_cell_volume [271.0555]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.0000 0.5000 0.0000 1
P P1 4 0.0000 0.1506 0.2500 1
O O2 8 0.0000 0.2561 0.0519 1
O O3 8 0.2437 0.0357 0.2500 1
] | 1.835 | 0.0 | 0.4363 | 0.0 |
MP | Cs3TlF6 | data_[Cs6Tl2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Tl 1.6200 1.9000 1.3325
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [7.0994]
_cell_length_b [7.0994]
_cell_length_c [10.3138]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Cs3TlF6]
_chemical_formula_sum '[Cs6 Tl2 F12]'
_cell_volume [519.8344]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.5000 0.2500 1
Cs Cs1 2 0.0000 0.0000 0.5000 1
Tl Tl2 2 0.0000 0.0000 0.0000 1
F F3 8 0.0000 0.3059 0.0000 1
F F4 4 0.0000 0.0000 0.2230 1
] | 3.318 | 0.039 | 0.5723 | 0.0447 |
MP | KCdAs | data_[K2Cd2As2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cd 1.6900 1.5500 1.0900
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.6219]
_cell_length_b [4.6219]
_cell_length_c [8.0388]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [KCdAs]
_chemical_formula_sum '[K2 Cd2 As2]'
_cell_volume [171.7256]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.5000 0.3507 1
Cd Cd1 2 0.0000 0.0000 0.0000 1
As As2 2 0.0000 0.5000 0.7935 1
] | 0.166 | 0.0 | 0.0943 | 0.0 |
MP | Sr2Cu(BO3)2 | data_[Sr16Cu8B16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cu 1.9000 1.3500 0.8200
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.8174]
_cell_length_b [10.8410]
_cell_length_c [13.7034]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sr2Cu(BO3)2]
_chemical_formula_sum '[Sr16 Cu8 B16 O48]'
_cell_volume [1161.3497]
_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 8 0.1642 0.0234 0.7165 1
Sr Sr1 4 0.0000 0.0000 0.0000 1
Sr Sr2 4 0.1144 0.7500 0.4548 1
Cu Cu3 4 0.0315 0.2500 0.3000 1
Cu Cu4 4 0.1928 0.7500 0.0700 1
B B5 8 0.1317 0.0629 0.4324 1
B B6 4 0.0158 0.7500 0.2115 1
B B7 4 0.0715 0.2500 0.1284 1
O O8 8 0.0130 0.6240 0.6039 1
O O9 8 0.0618 0.6407 0.1646 1
O O10 8 0.0621 0.1410 0.1847 1
O O11 8 0.1990 0.1011 0.5220 1
O O12 8 0.2031 0.5358 0.3854 1
O O13 4 0.0690 0.2500 0.7019 1
O O14 4 0.0862 0.2500 0.0300 1
] | 0.044 | 0.025 | 0.0341 | 0.0315 |
MP | SiO2 | data_[Si96O192]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [15.5525]
_cell_length_b [15.5525]
_cell_length_c [15.5525]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si96 O192]'
_cell_volume [3761.8267]
_cell_formula_units_Z [96]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 96 0.0227 0.0865 0.3524 1
O O1 96 0.0114 0.1351 0.4469 1
O O2 48 0.0115 0.6250 0.2385 1
O O3 48 0.0765 0.1735 0.6250 1
] | 4.196 | 0.311 | 0.6295 | 0.2141 |
MP | Ce4Y6O17 | data_[Ce12Y18O51]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Y 1.2200 1.8000 1.0400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.7891]
_cell_length_b [3.7891]
_cell_length_c [96.4327]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ce4Y6O17]
_chemical_formula_sum '[Ce12 Y18 O51]'
_cell_volume [1199.0292]
_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
[
Ce Ce0 3 0.0000 0.0000 0.1006 1
Ce Ce1 3 0.0000 0.0000 0.4007 1
Ce Ce2 3 0.0000 0.0000 0.7008 1
Ce Ce3 3 0.0000 0.0000 0.8007 1
Y Y4 3 0.0000 0.0000 0.0008 1
Y Y5 3 0.0000 0.0000 0.2010 1
Y Y6 3 0.0000 0.0000 0.2989 1
Y Y7 3 0.0000 0.0000 0.4990 1
Y Y8 3 0.0000 0.0000 0.6010 1
Y Y9 3 0.0000 0.0000 0.8989 1
O O10 3 0.0000 0.0000 0.0249 1
O O11 3 0.0000 0.0000 0.0748 1
O O12 3 0.0000 0.0000 0.1247 1
O O13 3 0.0000 0.0000 0.1785 1
O O14 3 0.0000 0.0000 0.2249 1
O O15 3 0.0000 0.0000 0.2717 1
O O16 3 0.0000 0.0000 0.3749 1
O O17 3 0.0000 0.0000 0.4247 1
O O18 3 0.0000 0.0000 0.4748 1
O O19 3 0.0000 0.0000 0.5785 1
O O20 3 0.0000 0.0000 0.6249 1
O O21 3 0.0000 0.0000 0.6712 1
O O22 3 0.0000 0.0000 0.7246 1
O O23 3 0.0000 0.0000 0.7748 1
O O24 3 0.0000 0.0000 0.8248 1
O O25 3 0.0000 0.0000 0.8717 1
O O26 3 0.0000 0.0000 0.9783 1
] | 0.962 | 0.086 | 0.3079 | 0.0827 |
MP | MgAl2O4 | data_[Mg30Al60O120]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.7709]
_cell_length_b [5.7709]
_cell_length_c [70.8244]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [MgAl2O4]
_chemical_formula_sum '[Mg30 Al60 O120]'
_cell_volume [2042.6496]
_cell_formula_units_Z [30]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0249 1
Mg Mg1 3 0.0000 0.0000 0.1758 1
Mg Mg2 3 0.0000 0.0000 0.3748 1
Mg Mg3 3 0.0000 0.0000 0.4252 1
Mg Mg4 3 0.0000 0.0000 0.5003 1
Mg Mg5 3 0.0000 0.0000 0.5760 1
Mg Mg6 3 0.0000 0.0000 0.6242 1
Mg Mg7 3 0.0000 0.0000 0.7750 1
Mg Mg8 3 0.0000 0.0000 0.9007 1
Mg Mg9 3 0.0000 0.0000 0.9752 1
Al Al10 9 0.0002 0.5001 0.9998 1
Al Al11 9 0.0007 0.5004 0.3999 1
Al Al12 9 0.0053 0.5026 0.7998 1
Al Al13 9 0.0057 0.5028 0.6001 1
Al Al14 9 0.0094 0.5047 0.2000 1
Al Al15 3 0.0000 0.0000 0.0996 1
Al Al16 3 0.0000 0.0000 0.2240 1
Al Al17 3 0.0000 0.0000 0.2998 1
Al Al18 3 0.0000 0.0000 0.6998 1
Al Al19 3 0.0000 0.0000 0.8247 1
O O20 9 0.0058 0.5029 0.1484 1
O O21 9 0.0134 0.5067 0.5483 1
O O22 9 0.0356 0.5178 0.7492 1
O O23 9 0.0367 0.5184 0.3491 1
O O24 9 0.0418 0.5209 0.9489 1
O O25 9 0.1795 0.3591 0.5859 1
O O26 9 0.1806 0.8194 0.1853 1
O O27 9 0.1847 0.3694 0.3843 1
O O28 9 0.1849 0.3697 0.9844 1
O O29 9 0.1857 0.3715 0.7840 1
O O30 3 0.0000 0.0000 0.0528 1
O O31 3 0.0000 0.0000 0.1474 1
O O32 3 0.0000 0.0000 0.2499 1
O O33 3 0.0000 0.0000 0.3473 1
O O34 3 0.0000 0.0000 0.4536 1
O O35 3 0.0000 0.0000 0.5480 1
O O36 3 0.0000 0.0000 0.6525 1
O O37 3 0.0000 0.0000 0.7473 1
O O38 3 0.0000 0.0000 0.8509 1
O O39 3 0.0000 0.0000 0.9480 1
] | 4.203 | 0.016 | 0.6299 | 0.0221 |
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