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
|
AgClO2
|
data_[Ag4Cl4O8]
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 [Cmme]
_cell_length_a [6.8262]
_cell_length_b [6.8701]
_cell_length_c [7.0228]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [67]
_chemical_formula_structural [AgClO2]
_chemical_formula_sum '[Ag4 Cl4 O8]'
_cell_volume [329.3473]
_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 0.0000 0.2500 0.8894 1
Cl Cl1 4 0.0000 0.2500 0.3358 1
O O2 8 0.0000 0.0697 0.1920 1
]
|
0.912
|
0.401
|
0.2984
|
0.2552
|
MP
|
Na3CuO2
|
data_[Na12Cu4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [5.3413]
_cell_length_b [10.5714]
_cell_length_c [6.0147]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Na3CuO2]
_chemical_formula_sum '[Na12 Cu4 O8]'
_cell_volume [339.6167]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0000 0.2371 0.2500 1
Na Na1 4 0.0000 0.5000 0.2500 1
Cu Cu2 4 0.0000 0.0000 0.0000 1
O O3 8 0.2495 0.3757 0.5000 1
]
|
1.151
|
0.023
|
0.3411
|
0.0295
|
MP
|
K2Cu2(MoO4)3
|
data_[K8Cu8Mo12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cu 1.9000 1.3500 0.8200
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0762]
_cell_length_b [9.1038]
_cell_length_c [20.5752]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9337]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2Cu2(MoO4)3]
_chemical_formula_sum '[K8 Cu8 Mo12 O48]'
_cell_volume [1253.7475]
_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
[
K K0 4 0.1983 0.5315 0.4048 1
K K1 4 0.4017 0.1176 0.2127 1
Cu Cu2 4 0.0627 0.5892 0.9400 1
Cu Cu3 4 0.2677 0.1427 0.3654 1
Mo Mo4 4 0.0526 0.6707 0.7742 1
Mo Mo5 4 0.1969 0.7222 0.0978 1
Mo Mo6 4 0.4153 0.1612 0.5344 1
O O7 4 0.0015 0.6008 0.1112 1
O O8 4 0.0205 0.2182 0.6519 1
O O9 4 0.1555 0.7487 0.5061 1
O O10 4 0.1676 0.1736 0.8020 1
O O11 4 0.1706 0.6033 0.6306 1
O O12 4 0.1810 0.0072 0.2869 1
O O13 4 0.1996 0.0635 0.5426 1
O O14 4 0.2190 0.6922 0.2664 1
O O15 4 0.3532 0.5473 0.9406 1
O O16 4 0.3632 0.2429 0.9528 1
O O17 4 0.4441 0.6579 0.1431 1
O O18 4 0.4643 0.1957 0.0941 1
]
|
0.089
|
0.036
|
0.0589
|
0.042
|
MP
|
Cs2AlAgBr6
|
data_[Cs8Al4Ag4Br24]
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
Ag 1.9300 1.6000 1.0867
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.9373]
_cell_length_b [10.9373]
_cell_length_c [10.9373]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2AlAgBr6]
_chemical_formula_sum '[Cs8 Al4 Ag4 Br24]'
_cell_volume [1308.3751]
_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
Ag Ag2 4 0.0000 0.0000 0.5000 1
Br Br3 24 0.0000 0.0000 0.2337 1
]
|
1.47
|
0.081
|
0.3895
|
0.079
|
MP
|
Ho(NO3)3
|
data_[Ho4N12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.0825]
_cell_length_b [6.1562]
_cell_length_c [9.7079]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.1772]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ho(NO3)3]
_chemical_formula_sum '[Ho4 N12 O36]'
_cell_volume [661.3096]
_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
[
Ho Ho0 4 0.2638 0.1734 0.7788 1
N N1 4 0.1190 0.2188 0.0197 1
N N2 4 0.2098 0.7256 0.7906 1
N N3 4 0.4920 0.1232 0.3334 1
O O4 4 0.0607 0.2311 0.6206 1
O O5 4 0.0740 0.1606 0.9042 1
O O6 4 0.1708 0.6609 0.1890 1
O O7 4 0.1866 0.5262 0.7964 1
O O8 4 0.2372 0.2286 0.0331 1
O O9 4 0.2715 0.6799 0.3876 1
O O10 4 0.4047 0.5411 0.1483 1
O O11 4 0.4230 0.0760 0.2277 1
O O12 4 0.4522 0.2429 0.9188 1
]
|
3.284
|
0.0
|
0.5698
|
0.0
|
MP
|
Li2TiFe3O8
|
data_[Li2Ti1Fe3O8]
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
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.9309]
_cell_length_b [5.9332]
_cell_length_c [5.9873]
_cell_angle_alpha [60.5675]
_cell_angle_beta [60.6823]
_cell_angle_gamma [89.9706]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2TiFe3O8]
_chemical_formula_sum '[Li2 Ti1 Fe3 O8]'
_cell_volume [151.7836]
_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 0.1323 0.8699 0.2437 1
Li Li1 1 0.8669 0.1302 0.7580 1
Ti Ti2 1 0.5096 0.5091 0.9886 1
Fe Fe3 1 0.0008 0.4967 0.0044 1
Fe Fe4 1 0.4955 0.4955 0.5049 1
Fe Fe5 1 0.4963 0.0018 0.4986 1
O O6 1 0.2641 0.2796 0.9910 1
O O7 1 0.2662 0.7222 0.5258 1
O O8 1 0.2729 0.7418 0.9679 1
O O9 1 0.2874 0.2792 0.4709 1
O O10 1 0.7122 0.7214 0.5280 1
O O11 1 0.7270 0.2584 0.0326 1
O O12 1 0.7303 0.2735 0.4776 1
O O13 1 0.7384 0.7208 0.0081 1
]
|
0.352
|
0.046
|
0.1618
|
0.0509
|
MP
|
Li4Nb(P2O7)2
|
data_[Li16Nb4P16O56]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/ncc]
_cell_length_a [10.1670]
_cell_length_b [10.1670]
_cell_length_c [9.2013]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [130]
_chemical_formula_structural [Li4Nb(P2O7)2]
_chemical_formula_sum '[Li16 Nb4 P16 O56]'
_cell_volume [951.1153]
_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 16 0.0642 0.1427 0.4013 1
Nb Nb1 4 0.0000 0.5000 0.4323 1
P P2 16 0.0951 0.2682 0.6774 1
O O3 16 0.0105 0.3137 0.8076 1
O O4 16 0.0426 0.1393 0.6151 1
O O5 16 0.1265 0.3675 0.5567 1
O O6 8 0.2400 0.2400 0.7500 1
]
|
0.884
|
0.084
|
0.293
|
0.0813
|
MP
|
V3Co(PO4)4
|
data_[V3Co1P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.8936]
_cell_length_b [5.8918]
_cell_length_c [10.0224]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4983]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [V3Co(PO4)4]
_chemical_formula_sum '[V3 Co1 P4 O16]'
_cell_volume [288.9560]
_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
[
V V0 1 0.0232 0.5000 0.7311 1
V V1 1 0.4559 0.5000 0.2230 1
V V2 1 0.5203 0.0000 0.7705 1
Co Co3 1 0.9632 0.0000 0.2765 1
P P4 1 0.0857 0.0000 0.5958 1
P P5 1 0.4396 0.0000 0.0948 1
P P6 1 0.5907 0.5000 0.9060 1
P P7 1 0.8927 0.5000 0.4006 1
O O8 2 0.2334 0.2036 0.6728 1
O O9 2 0.2977 0.2091 0.1702 1
O O10 2 0.7346 0.3007 0.3283 1
O O11 2 0.7369 0.2966 0.8324 1
O O12 1 0.1526 0.0000 0.4497 1
O O13 1 0.2004 0.5000 0.3708 1
O O14 1 0.2835 0.5000 0.8829 1
O O15 1 0.3481 0.0000 0.9493 1
O O16 1 0.6623 0.5000 0.0561 1
O O17 1 0.7445 0.0000 0.1109 1
O O18 1 0.7800 0.0000 0.6234 1
O O19 1 0.8523 0.5000 0.5510 1
]
|
0.765
|
0.039
|
0.2686
|
0.0447
|
MP
|
Ba4ScReWO12
|
data_[Ba12Sc3Re3W3O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sc 1.3600 1.6000 0.8850
Re 1.9000 1.3500 0.7125
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.8465]
_cell_length_b [5.8465]
_cell_length_c [28.3344]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ba4ScReWO12]
_chemical_formula_sum '[Ba12 Sc3 Re3 W3 O36]'
_cell_volume [838.7529]
_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 0.1310 1
Ba Ba1 3 0.0000 0.0000 0.2919 1
Ba Ba2 3 0.0000 0.0000 0.7107 1
Ba Ba3 3 0.0000 0.0000 0.8653 1
Sc Sc4 3 0.0000 0.0000 0.0016 1
Re Re5 3 0.0000 0.0000 0.5805 1
W W6 3 0.0000 0.0000 0.4206 1
O O7 9 0.0138 0.5069 0.1213 1
O O8 9 0.0193 0.5096 0.2895 1
O O9 9 0.1728 0.3456 0.0422 1
O O10 9 0.1784 0.3567 0.2131 1
]
|
1.884
|
0.0
|
0.442
|
0.0
|
MP
|
Li2Fe(CO3)2
|
data_[Li4Fe2C4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.2458]
_cell_length_b [7.6601]
_cell_length_c [7.5997]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.9735]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2Fe(CO3)2]
_chemical_formula_sum '[Li4 Fe2 C4 O12]'
_cell_volume [281.1639]
_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 0.4151 0.1080 0.8068 1
Fe Fe1 2 0.0000 0.0000 0.0000 1
C C2 4 0.1527 0.7475 0.3250 1
O O3 4 0.0878 0.2474 0.6654 1
O O4 4 0.2434 0.6306 0.7470 1
O O5 4 0.3100 0.6121 0.4013 1
]
|
4.131
|
0.031
|
0.6257
|
0.0374
|
MP
|
TaBiO4
|
data_[Ta4Bi4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.6177]
_cell_length_b [7.7985]
_cell_length_c [7.8389]
_cell_angle_alpha [102.0487]
_cell_angle_beta [89.9981]
_cell_angle_gamma [93.3688]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TaBiO4]
_chemical_formula_sum '[Ta4 Bi4 O16]'
_cell_volume [335.2478]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 2 0.2562 0.1725 0.8090 1
Ta Ta1 2 0.2769 0.1567 0.3083 1
Bi Bi2 2 0.2080 0.6659 0.8850 1
Bi Bi3 2 0.2680 0.6182 0.3805 1
O O4 2 0.0435 0.3457 0.3596 1
O O5 2 0.0589 0.3894 0.8256 1
O O6 2 0.0599 0.9562 0.2846 1
O O7 2 0.1964 0.1694 0.0503 1
O O8 2 0.3467 0.1806 0.5535 1
O O9 2 0.4217 0.9494 0.7761 1
O O10 2 0.4580 0.6722 0.1342 1
O O11 2 0.4903 0.6078 0.6788 1
]
|
2.902
|
0.003
|
0.5404
|
0.0058
|
MP
|
Tl3GaF6
|
data_[Tl12Ga4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Ga 1.8100 1.3000 0.7600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.1572]
_cell_length_b [9.1572]
_cell_length_c [9.1572]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Tl3GaF6]
_chemical_formula_sum '[Tl12 Ga4 F24]'
_cell_volume [767.8742]
_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 8 0.2500 0.2500 0.2500 1
Tl Tl1 4 0.0000 0.0000 0.5000 1
Ga Ga2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2108 1
]
|
3.328
|
0.0
|
0.573
|
0.0
|
MP
|
Li2Cr(Si2O5)3
|
data_[Li2Cr1Si6O15]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
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 [6.7033]
_cell_length_b [7.3355]
_cell_length_c [7.3386]
_cell_angle_alpha [97.5131]
_cell_angle_beta [114.0852]
_cell_angle_gamma [110.9729]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2Cr(Si2O5)3]
_chemical_formula_sum '[Li2 Cr1 Si6 O15]'
_cell_volume [290.9427]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.2962 0.8292 0.8093 1
Cr Cr1 1 0.0000 0.0000 0.0000 1
Si Si2 2 0.1310 0.3930 0.8283 1
Si Si3 2 0.2763 0.3040 0.4867 1
Si Si4 2 0.3533 0.7866 0.2025 1
O O5 2 0.0458 0.1758 0.2506 1
O O6 2 0.1543 0.6511 0.2646 1
O O7 2 0.1746 0.3943 0.6266 1
O O8 2 0.1765 0.2308 0.9473 1
O O9 2 0.3101 0.6346 0.9861 1
O O10 2 0.3387 0.9893 0.1453 1
O O11 2 0.3766 0.1513 0.6009 1
O O12 1 0.5000 0.5000 0.5000 1
]
|
1.338
|
0.093
|
0.3704
|
0.0879
|
MP
|
NiP3H12NO7
|
data_[Ni4P12H48N4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4293]
_cell_length_b [15.0309]
_cell_length_c [9.8264]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.7620]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiP3H12NO7]
_chemical_formula_sum '[Ni4 P12 H48 N4 O28]'
_cell_volume [979.7627]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 4 0.0049 0.1721 0.9025 1
P P1 4 0.0975 0.6526 0.9534 1
P P2 4 0.2273 0.1692 0.3022 1
P P3 4 0.4217 0.5742 0.7284 1
H H4 4 0.0890 0.1104 0.3192 1
H H5 4 0.1128 0.1366 0.6157 1
H H6 4 0.1516 0.0049 0.9539 1
H H7 4 0.1836 0.5685 0.0142 1
H H8 4 0.2396 0.0471 0.8479 1
H H9 4 0.3207 0.6895 0.2891 1
H H10 4 0.3213 0.6470 0.4488 1
H H11 4 0.3762 0.5329 0.8389 1
H H12 4 0.4166 0.1263 0.3844 1
H H13 4 0.4423 0.5931 0.3639 1
H H14 4 0.4633 0.1911 0.0402 1
H H15 4 0.4905 0.1566 0.7040 1
N N16 4 0.4067 0.6558 0.3906 1
O O17 4 0.1266 0.0514 0.8762 1
O O18 4 0.1529 0.7148 0.0898 1
O O19 4 0.1633 0.6802 0.8335 1
O O20 4 0.1836 0.1730 0.1364 1
O O21 4 0.2239 0.5924 0.5836 1
O O22 4 0.2385 0.2445 0.8881 1
O O23 4 0.4231 0.0188 0.7947 1
]
|
4.868
|
0.119
|
0.6664
|
0.106
|
MP
|
CaMnO2
|
data_[Ca1Mn1O2]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.3065]
_cell_length_b [3.3065]
_cell_length_c [4.6630]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CaMnO2]
_chemical_formula_sum '[Ca1 Mn1 O2]'
_cell_volume [50.9817]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0000 0.0000 0.5000 1
Mn Mn1 1 0.5000 0.5000 0.0000 1
O O2 1 0.0000 0.0000 0.0000 1
O O3 1 0.5000 0.5000 0.5000 1
]
|
0.956
|
0.064
|
0.3068
|
0.0659
|
MP
|
LaB5HO10
|
data_[La4B20H4O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
B 2.0400 0.8500 0.4100
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 [6.5843]
_cell_length_b [10.4992]
_cell_length_c [11.1753]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.6163]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LaB5HO10]
_chemical_formula_sum '[La4 B20 H4 O40]'
_cell_volume [707.8478]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.2281 0.1424 0.8692 1
B B1 4 0.0017 0.2360 0.5775 1
B B2 4 0.2609 0.6293 0.6056 1
B B3 4 0.3082 0.6599 0.3874 1
B B4 4 0.3143 0.0054 0.3013 1
B B5 4 0.4360 0.1780 0.6615 1
H H6 4 0.2595 0.5988 0.1996 1
O O7 4 0.0569 0.7121 0.5446 1
O O8 4 0.1319 0.7423 0.8546 1
O O9 4 0.1842 0.5290 0.6730 1
O O10 4 0.1976 0.1731 0.6405 1
O O11 4 0.2372 0.1065 0.3514 1
O O12 4 0.2510 0.5673 0.2791 1
O O13 4 0.3225 0.5795 0.5006 1
O O14 4 0.4485 0.7005 0.6965 1
O O15 4 0.4731 0.2185 0.0838 1
O O16 4 0.4938 0.0539 0.6236 1
]
|
0.149
|
0.051
|
0.087
|
0.0552
|
MP
|
Ba2Zr6BCl17
|
data_[Ba4Zr12B2Cl34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zr 1.3300 1.5500 0.8600
B 2.0400 0.8500 0.4100
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [11.8180]
_cell_length_b [11.8180]
_cell_length_c [10.0050]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Ba2Zr6BCl17]
_chemical_formula_sum '[Ba4 Zr12 B2 Cl34]'
_cell_volume [1397.3628]
_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 0.5000 0.2500 1
Zr Zr1 8 0.0673 0.1836 0.0000 1
Zr Zr2 4 0.0000 0.0000 0.2334 1
B B3 2 0.0000 0.0000 0.0000 1
Cl Cl4 16 0.0751 0.2050 0.2544 1
Cl Cl5 8 0.0951 0.6307 0.5000 1
Cl Cl6 8 0.1288 0.7218 0.0000 1
Cl Cl7 2 0.0000 0.0000 0.5000 1
]
|
1.088
|
0.0
|
0.3304
|
0.0
|
MP
|
CuReO4
|
data_[Cu16Re16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Re 1.9000 1.3500 0.7125
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [15.9117]
_cell_length_b [13.8590]
_cell_length_c [7.8044]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.3108]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [CuReO4]
_chemical_formula_sum '[Cu16 Re16 O64]'
_cell_volume [1500.6989]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Re Re0 16 0.0972 0.1435 0.1009 1
Cu Cu1 16 0.1168 0.3394 0.4312 1
O O2 16 0.0282 0.1379 0.4967 1
O O3 16 0.0350 0.3612 0.8783 1
O O4 16 0.1237 0.2399 0.2677 1
O O5 16 0.1568 0.1611 0.9596 1
]
|
1.451
|
0.0
|
0.3868
|
0.0
|
MP
|
KAu(Br2O)2
|
data_[K4Au4Br16O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Au 2.5400 1.3500 1.0700
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7711]
_cell_length_b [13.1009]
_cell_length_c [10.4311]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.9168]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KAu(Br2O)2]
_chemical_formula_sum '[K4 Au4 Br16 O8]'
_cell_volume [1038.9084]
_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 0.2645 0.5239 0.0189 1
Au Au1 4 0.2447 0.5022 0.4862 1
Br Br2 4 0.0811 0.6407 0.3110 1
Br Br3 4 0.1971 0.1365 0.7941 1
Br Br4 4 0.2953 0.6364 0.6839 1
Br Br5 4 0.4062 0.1392 0.1562 1
O O6 4 0.0771 0.0900 0.6143 1
O O7 4 0.4209 0.5856 0.8618 1
]
|
0.382
|
0.367
|
0.1712
|
0.2402
|
MP
|
NbRhO4
|
data_[Nb4Rh4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Rh 2.2800 1.3500 0.7450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1md]
_cell_length_a [6.8112]
_cell_length_b [6.8112]
_cell_length_c [6.0625]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [109]
_chemical_formula_structural [NbRhO4]
_chemical_formula_sum '[Nb4 Rh4 O16]'
_cell_volume [281.2527]
_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 0.0000 0.0000 0.2655 1
Rh Rh1 4 0.0000 0.0000 0.7475 1
O O2 8 0.0000 0.2942 0.7379 1
O O3 8 0.0000 0.3056 0.2556 1
]
|
0.873
|
0.015
|
0.2908
|
0.021
|
MP
|
Ca6GaN5
|
data_[Ca12Ga2N10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ga 1.8100 1.3000 0.7600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [6.3337]
_cell_length_b [6.3337]
_cell_length_c [12.2286]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [Ca6GaN5]
_chemical_formula_sum '[Ca12 Ga2 N10]'
_cell_volume [424.8385]
_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 12 0.0000 0.4107 0.6225 1
Ga Ga1 2 0.0000 0.0000 0.2500 1
N N2 6 0.0000 0.2971 0.2500 1
N N3 4 0.3333 0.6667 0.0000 1
]
|
0.813
|
0.0
|
0.2787
|
0.0
|
MP
|
Mg(Hg11N3)2
|
data_[Mg2Hg44N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Hg 2.0000 1.5000 1.2450
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [7.4441]
_cell_length_b [7.4441]
_cell_length_c [25.5006]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Mg(Hg11N3)2]
_chemical_formula_sum '[Mg2 Hg44 N12]'
_cell_volume [1413.1146]
_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
Hg Hg1 16 0.0887 0.6999 0.5630 1
Hg Hg2 16 0.1100 0.6993 0.8520 1
Hg Hg3 4 0.0000 0.0000 0.2577 1
Hg Hg4 4 0.0000 0.0000 0.3639 1
Hg Hg5 4 0.0000 0.5000 0.2500 1
N N6 8 0.0642 0.2786 0.0000 1
N N7 4 0.0000 0.0000 0.1715 1
]
|
0.045
|
0.602
|
0.0347
|
0.3335
|
MP
|
LiSnPO4
|
data_[Li4Sn4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.5737]
_cell_length_b [7.1074]
_cell_length_c [10.0707]
_cell_angle_alpha [73.4068]
_cell_angle_beta [79.4442]
_cell_angle_gamma [77.9774]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiSnPO4]
_chemical_formula_sum '[Li4 Sn4 P4 O16]'
_cell_volume [370.6755]
_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 2 0.1166 0.5047 0.7441 1
Li Li1 2 0.3176 0.6834 0.1039 1
Sn Sn2 2 0.2553 0.7906 0.4122 1
Sn Sn3 2 0.3024 0.9378 0.7864 1
P P4 2 0.2036 0.1951 0.0510 1
P P5 2 0.2878 0.3560 0.4197 1
O O6 2 0.0444 0.7239 0.8616 1
O O7 2 0.0976 0.2150 0.4408 1
O O8 2 0.1870 0.2777 0.8947 1
O O9 2 0.2266 0.5454 0.2984 1
O O10 2 0.2395 0.9649 0.0983 1
O O11 2 0.2835 0.4268 0.5525 1
O O12 2 0.4263 0.2734 0.0864 1
O O13 2 0.4440 0.7547 0.6168 1
]
|
2.668
|
0.077
|
0.5206
|
0.076
|
MP
|
H9C3S2BrN2
|
data_[H18C6S4Br2N4]
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
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.7947]
_cell_length_b [8.4373]
_cell_length_c [9.3099]
_cell_angle_alpha [69.8695]
_cell_angle_beta [82.2776]
_cell_angle_gamma [79.0516]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H9C3S2BrN2]
_chemical_formula_sum '[H18 C6 S4 Br2 N4]'
_cell_volume [418.4125]
_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 2 0.0269 0.3078 0.9298 1
H H1 2 0.1530 0.2766 0.4182 1
H H2 2 0.1862 0.5017 0.3600 1
H H3 2 0.2114 0.8625 0.7881 1
H H4 2 0.2117 0.1036 0.0099 1
H H5 2 0.2343 0.2163 0.8043 1
H H6 2 0.2684 0.8519 0.5953 1
H H7 2 0.3887 0.3401 0.4869 1
H H8 2 0.4645 0.9478 0.6696 1
C C9 2 0.1974 0.2287 0.9186 1
C C10 2 0.2763 0.3686 0.3918 1
C C11 2 0.3480 0.8502 0.6972 1
S S12 2 0.4178 0.3343 0.9467 1
S S13 2 0.4712 0.3500 0.2326 1
Br Br14 2 0.2309 0.8478 0.3158 1
N N15 2 0.2947 0.3599 0.1130 1
N N16 2 0.3415 0.5220 0.8150 1
]
|
3.344
|
0.413
|
0.5742
|
0.2603
|
MP
|
CaMg14CO16
|
data_[Ca1Mg14C1O16]
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
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.5850]
_cell_length_b [8.5850]
_cell_length_c [4.3002]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CaMg14CO16]
_chemical_formula_sum '[Ca1 Mg14 C1 O16]'
_cell_volume [316.9327]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0000 0.0000 0.0000 1
Mg Mg1 4 0.0000 0.2559 0.5000 1
Mg Mg2 4 0.2534 0.5000 0.5000 1
Mg Mg3 4 0.2552 0.2552 0.0000 1
Mg Mg4 2 0.0000 0.5000 0.0000 1
C C5 1 0.5000 0.5000 0.0000 1
O O6 4 0.0000 0.2638 0.0000 1
O O7 4 0.2506 0.2506 0.5000 1
O O8 4 0.2509 0.5000 0.0000 1
O O9 2 0.0000 0.5000 0.5000 1
O O10 1 0.0000 0.0000 0.5000 1
O O11 1 0.5000 0.5000 0.5000 1
]
|
1.069
|
0.271
|
0.3271
|
0.1943
|
MP
|
Sr2VCO3F5
|
data_[Sr8V4C4O12F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
V 1.6300 1.3500 0.7775
C 2.5500 0.7000 0.3000
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 [5.6193]
_cell_length_b [8.9615]
_cell_length_c [13.9335]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0080]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr2VCO3F5]
_chemical_formula_sum '[Sr8 V4 C4 O12 F20]'
_cell_volume [677.7170]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.3068 0.1070 0.0950 1
Sr Sr1 4 0.3079 0.6431 0.0866 1
V V2 4 0.1975 0.6281 0.8299 1
C C3 4 0.1822 0.1242 0.8637 1
O O4 4 0.0079 0.1227 0.9098 1
O O5 4 0.1385 0.1294 0.7684 1
O O6 4 0.4121 0.1202 0.9167 1
F F7 4 0.0782 0.0126 0.4142 1
F F8 4 0.1033 0.7176 0.4143 1
F F9 4 0.3299 0.0379 0.2714 1
F F10 4 0.3346 0.7168 0.2635 1
F F11 4 0.4696 0.1288 0.5651 1
]
|
2.48
|
0.0
|
0.5037
|
0.0
|
MP
|
Na3CoO3
|
data_[Na12Co4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [7.5169]
_cell_length_b [7.5169]
_cell_length_c [7.5169]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Na3CoO3]
_chemical_formula_sum '[Na12 Co4 O12]'
_cell_volume [424.7336]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0327 0.0327 0.0327 1
Na Na1 4 0.2124 0.2876 0.7124 1
Na Na2 4 0.2330 0.7330 0.7670 1
Co Co3 4 0.0216 0.5216 0.9784 1
O O4 12 0.0015 0.2235 0.4012 1
]
|
1.838
|
0.057
|
0.4367
|
0.0602
|
MP
|
Li3FeOF3
|
data_[Li12Fe4O4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [5.1320]
_cell_length_b [6.0846]
_cell_length_c [9.9130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.4035]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Li3FeOF3]
_chemical_formula_sum '[Li12 Fe4 O4 F12]'
_cell_volume [303.4318]
_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 0.2176 0.1232 0.5038 1
Li Li1 4 0.2494 0.3682 0.0072 1
Li Li2 2 0.0000 0.3650 0.2500 1
Li Li3 2 0.5000 0.3844 0.7500 1
Fe Fe4 2 0.0000 0.1024 0.7500 1
Fe Fe5 2 0.5000 0.1317 0.2500 1
O O6 4 0.1404 0.1270 0.1309 1
F F7 4 0.1224 0.3743 0.6300 1
F F8 4 0.3718 0.3933 0.3791 1
F F9 4 0.3895 0.1466 0.8811 1
]
|
3.738
|
0.1
|
0.6012
|
0.0929
|
MP
|
K5Ag(NO)2
|
data_[K10Ag2N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ag 1.9300 1.6000 1.0867
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.2445]
_cell_length_b [13.9030]
_cell_length_c [6.9255]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0424]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [K5Ag(NO)2]
_chemical_formula_sum '[K10 Ag2 N4 O4]'
_cell_volume [504.9661]
_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 0.0004 0.3771 0.0303 1
K K1 2 0.0034 0.6192 0.4804 1
K K2 2 0.4679 0.5022 0.7520 1
K K3 2 0.4853 0.2126 0.9122 1
K K4 2 0.4884 0.7813 0.5981 1
Ag Ag5 2 0.4963 0.9983 0.7496 1
N N6 2 0.0133 0.3557 0.5973 1
N N7 2 0.0287 0.6551 0.8912 1
O O8 2 0.4947 0.1154 0.5696 1
O O9 2 0.4989 0.8829 0.9335 1
]
|
0.391
|
0.591
|
0.1739
|
0.3296
|
MP
|
BaMg30CO32
|
data_[Ba1Mg30C1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mg 1.3100 1.5000 0.8600
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.6496]
_cell_length_b [8.6496]
_cell_length_c [8.6148]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [BaMg30CO32]
_chemical_formula_sum '[Ba1 Mg30 C1 O32]'
_cell_volume [644.5246]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.0000 0.0000 0.0000 1
Mg Mg1 8 0.0000 0.2564 0.2588 1
Mg Mg2 8 0.2502 0.5000 0.2509 1
Mg Mg3 4 0.2481 0.2481 0.5000 1
Mg Mg4 4 0.2572 0.2572 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.0000 1
Mg Mg6 2 0.0000 0.5000 0.5000 1
Mg Mg7 1 0.5000 0.5000 0.0000 1
Mg Mg8 1 0.5000 0.5000 0.5000 1
C C9 1 0.0000 0.0000 0.5000 1
O O10 8 0.2486 0.2486 0.2495 1
O O11 4 0.0000 0.2577 0.5000 1
O O12 4 0.0000 0.2784 0.0000 1
O O13 4 0.0000 0.5000 0.2559 1
O O14 4 0.2507 0.5000 0.5000 1
O O15 4 0.2555 0.5000 0.0000 1
O O16 2 0.0000 0.0000 0.2803 1
O O17 2 0.5000 0.5000 0.2512 1
]
|
1.86
|
0.205
|
0.4392
|
0.1589
|
MP
|
NaCaPH18SO12
|
data_[Na4Ca4P4H72S4O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
P 2.1900 1.0000 0.5500
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 [P2_13]
_cell_length_a [10.8522]
_cell_length_b [10.8522]
_cell_length_c [10.8522]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [NaCaPH18SO12]
_chemical_formula_sum '[Na4 Ca4 P4 H72 S4 O48]'
_cell_volume [1278.0747]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.1822 0.3178 0.6822 1
Ca Ca1 4 0.0617 0.5617 0.9383 1
P P2 4 0.0588 0.0588 0.0588 1
H H3 12 0.0160 0.7808 0.5781 1
H H4 12 0.0403 0.7117 0.2076 1
H H5 12 0.0600 0.8014 0.7851 1
H H6 12 0.0710 0.8429 0.9251 1
H H7 12 0.1027 0.8068 0.1151 1
H H8 12 0.1065 0.3650 0.1391 1
S S9 4 0.1686 0.1686 0.1686 1
O O10 12 0.0297 0.1298 0.9380 1
O O11 12 0.0379 0.7770 0.8692 1
O O12 12 0.0439 0.8631 0.6086 1
O O13 12 0.1020 0.7188 0.1422 1
]
|
0.0
|
0.025
|
0.0
|
0.0315
|
MP
|
LaCr4(CuO4)3
|
data_[La2Cr8Cu6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Cr 1.6600 1.4000 0.9400
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Im-3]
_cell_length_a [7.4492]
_cell_length_b [7.4492]
_cell_length_c [7.4492]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [204]
_chemical_formula_structural [LaCr4(CuO4)3]
_chemical_formula_sum '[La2 Cr8 Cu6 O24]'
_cell_volume [413.3647]
_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 2 0.0000 0.0000 0.0000 1
Cr Cr1 8 0.2500 0.2500 0.2500 1
Cu Cu2 6 0.0000 0.0000 0.5000 1
O O3 24 0.0000 0.3108 0.1697 1
]
|
0.206
|
0.0
|
0.1105
|
0.0
|
MP
|
HgAsF7
|
data_[Hg4As4F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
As 2.1800 1.1500 0.6600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2989]
_cell_length_b [10.2190]
_cell_length_c [8.1100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.9447]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [HgAsF7]
_chemical_formula_sum '[Hg4 As4 F28]'
_cell_volume [589.5308]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 4 0.2764 0.2481 0.0899 1
As As1 4 0.1942 0.5646 0.7972 1
F F2 4 0.0297 0.6333 0.9049 1
F F3 4 0.0536 0.0781 0.2451 1
F F4 4 0.0772 0.6400 0.6077 1
F F5 4 0.3081 0.0121 0.4908 1
F F6 4 0.3208 0.1915 0.8493 1
F F7 4 0.3445 0.7015 0.8513 1
F F8 4 0.3611 0.0084 0.1929 1
]
|
2.494
|
0.0
|
0.505
|
0.0
|
MP
|
FeAgAs(S2N3)2
|
data_[Fe2Ag2As2S8N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Ag 1.9300 1.6000 1.0867
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-4n2]
_cell_length_a [10.0006]
_cell_length_b [10.0006]
_cell_length_c [6.5918]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [118]
_chemical_formula_structural [FeAgAs(S2N3)2]
_chemical_formula_sum '[Fe2 Ag2 As2 S8 N12]'
_cell_volume [659.2586]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.0000 0.5000 0.7500 1
Ag Ag1 2 0.0000 0.0000 0.5000 1
As As2 2 0.0000 0.0000 0.0000 1
S S3 8 0.0899 0.1444 0.7874 1
N N4 8 0.0487 0.6535 0.8746 1
N N5 4 0.1542 0.6542 0.7500 1
]
|
0.085
|
0.836
|
0.0569
|
0.4087
|
MP
|
NdIO
|
data_[Nd6I6O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.0764]
_cell_length_b [4.0764]
_cell_length_c [33.5311]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NdIO]
_chemical_formula_sum '[Nd6 I6 O6]'
_cell_volume [482.5422]
_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 0.2110 1
I I1 6 0.0000 0.0000 0.3887 1
O O2 6 0.0000 0.0000 0.1400 1
]
|
2.19
|
0.084
|
0.4754
|
0.0813
|
MP
|
Na3VS3O
|
data_[Na12V4S12O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [9.7632]
_cell_length_b [12.0282]
_cell_length_c [5.9731]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Na3VS3O]
_chemical_formula_sum '[Na12 V4 S12 O4]'
_cell_volume [701.4412]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.2059 0.3800 0.0169 1
Na Na1 4 0.0000 0.1189 0.0369 1
V V2 4 0.0000 0.2963 0.6149 1
S S3 8 0.1887 0.3762 0.4999 1
S S4 4 0.0000 0.1188 0.5171 1
O O5 4 0.0000 0.3010 0.8990 1
]
|
2.02
|
0.11
|
0.4573
|
0.0999
|
MP
|
LiNiPO4
|
data_[Li6Ni6P6O24]
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 [P6_3]
_cell_length_a [8.3777]
_cell_length_b [8.3777]
_cell_length_c [7.4837]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [LiNiPO4]
_chemical_formula_sum '[Li6 Ni6 P6 O24]'
_cell_volume [454.8839]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 6 0.0141 0.6824 0.4019 1
Ni Ni1 2 0.0000 0.0000 0.1330 1
Ni Ni2 2 0.3333 0.6667 0.3012 1
Ni Ni3 2 0.3333 0.6667 0.6983 1
P P4 6 0.0383 0.6747 0.0052 1
O O5 6 0.0713 0.2196 0.5015 1
O O6 6 0.1118 0.5334 0.4974 1
O O7 6 0.1471 0.7221 0.1816 1
O O8 6 0.1733 0.7407 0.8467 1
]
|
3.143
|
0.061
|
0.5593
|
0.0635
|
MP
|
LiMn(SiO3)2
|
data_[Li4Mn4Si8O24]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.0410]
_cell_length_b [8.8958]
_cell_length_c [5.3245]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.5784]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiMn(SiO3)2]
_chemical_formula_sum '[Li4 Mn4 Si8 O24]'
_cell_volume [439.1470]
_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 0.2538 0.2500 1
Mn Mn1 4 0.0000 0.1046 0.7500 1
Si Si2 8 0.2053 0.4083 0.7369 1
O O3 8 0.1146 0.0906 0.1368 1
O O4 8 0.1321 0.2447 0.6630 1
O O5 8 0.1512 0.4992 0.9480 1
]
|
1.281
|
0.038
|
0.3618
|
0.0438
|
MP
|
Lu2WO6
|
data_[Lu16W8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.1094]
_cell_length_b [10.9039]
_cell_length_c [5.3015]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3270]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Lu2WO6]
_chemical_formula_sum '[Lu16 W8 O48]'
_cell_volume [888.9693]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 8 0.1689 0.1140 0.3813 1
Lu Lu1 4 0.0000 0.1037 0.7500 1
Lu Lu2 4 0.0000 0.3646 0.2500 1
W W3 8 0.1538 0.3529 0.9322 1
O O4 8 0.0751 0.2334 0.0786 1
O O5 8 0.0768 0.4680 0.9811 1
O O6 8 0.0909 0.0172 0.5781 1
O O7 8 0.1008 0.2774 0.6085 1
O O8 8 0.2339 0.2922 0.2438 1
O O9 8 0.2360 0.4517 0.8501 1
]
|
2.827
|
0.05
|
0.5342
|
0.0544
|
MP
|
Rb2U2O7
|
data_[Rb2U2O7]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [7.0239]
_cell_length_b [4.0569]
_cell_length_c [7.5097]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.0465]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Rb2U2O7]
_chemical_formula_sum '[Rb2 U2 O7]'
_cell_volume [203.4635]
_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
[
Rb Rb0 1 0.0004 0.5000 0.5005 1
Rb Rb1 1 0.5008 0.0000 0.4963 1
U U2 1 0.5120 0.5000 0.9890 1
U U3 1 0.9810 0.0000 0.9986 1
O O4 1 0.0901 0.0000 0.2595 1
O O5 1 0.1953 0.5000 0.9782 1
O O6 1 0.4215 0.5000 0.7219 1
O O7 1 0.5837 0.5000 0.2555 1
O O8 1 0.6129 0.0000 0.9765 1
O O9 1 0.8480 0.5000 0.0214 1
O O10 1 0.8994 0.0000 0.7377 1
]
|
1.508
|
0.063
|
0.3947
|
0.0651
|
MP
|
CsLu4F13
|
data_[Cs6Lu24F78]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Lu 1.2700 1.7500 1.0010
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [13.8201]
_cell_length_b [8.0101]
_cell_length_c [17.2607]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4407]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CsLu4F13]
_chemical_formula_sum '[Cs6 Lu24 F78]'
_cell_volume [1910.7084]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.0000 0.5000 0.6249 1
Cs Cs1 2 0.0008 0.5000 0.8843 1
Cs Cs2 2 0.4995 0.0000 0.3674 1
Lu Lu3 4 0.2477 0.2362 0.2435 1
Lu Lu4 4 0.2496 0.2359 0.4949 1
Lu Lu5 4 0.2497 0.2358 0.7457 1
Lu Lu6 4 0.2511 0.2356 0.9962 1
Lu Lu7 2 0.0142 0.0000 0.7419 1
Lu Lu8 2 0.0144 0.0000 0.4977 1
Lu Lu9 2 0.0147 0.0000 0.2556 1
Lu Lu10 2 0.0162 0.0000 0.9841 1
F F11 4 0.0866 0.2391 0.0075 1
F F12 4 0.0866 0.2509 0.7539 1
F F13 4 0.0869 0.2515 0.5049 1
F F14 4 0.0895 0.2405 0.2651 1
F F15 4 0.2526 0.2357 0.6201 1
F F16 4 0.2530 0.2424 0.1197 1
F F17 4 0.2532 0.2373 0.3697 1
F F18 4 0.2535 0.2379 0.8702 1
F F19 4 0.3958 0.3269 0.7425 1
F F20 4 0.3959 0.3269 0.4937 1
F F21 4 0.3968 0.3302 0.2400 1
F F22 4 0.3972 0.3323 0.9958 1
F F23 2 0.0115 0.0000 0.3736 1
F F24 2 0.0120 0.0000 0.8659 1
F F25 2 0.0131 0.0000 0.6197 1
F F26 2 0.1594 0.0000 0.2016 1
F F27 2 0.1705 0.0000 0.4720 1
F F28 2 0.1713 0.0000 0.7220 1
F F29 2 0.1729 0.0000 0.9662 1
F F30 2 0.2207 0.5000 0.9894 1
F F31 2 0.2216 0.5000 0.7441 1
F F32 2 0.2217 0.5000 0.2479 1
F F33 2 0.2217 0.5000 0.4948 1
F F34 2 0.3256 0.0000 0.2605 1
F F35 2 0.3387 0.0000 0.0016 1
F F36 2 0.3391 0.0000 0.5040 1
F F37 2 0.3396 0.0000 0.7550 1
]
|
5.959
|
0.026
|
0.7173
|
0.0325
|
MP
|
MnV3O8
|
data_[Mn1V3O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [P1]
_cell_length_a [5.6910]
_cell_length_b [5.7025]
_cell_length_c [7.5795]
_cell_angle_alpha [90.2722]
_cell_angle_beta [90.3174]
_cell_angle_gamma [90.5949]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MnV3O8]
_chemical_formula_sum '[Mn1 V3 O8]'
_cell_volume [245.9568]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 1 0.0692 0.5112 0.8767 1
V V1 1 0.4382 0.9945 0.3760 1
V V2 1 0.5659 0.4946 0.6195 1
V V3 1 0.9360 0.0138 0.1291 1
O O4 1 0.0074 0.8485 0.9510 1
O O5 1 0.1352 0.9516 0.3080 1
O O6 1 0.4059 0.4500 0.8054 1
O O7 1 0.4699 0.2961 0.4476 1
O O8 1 0.5173 0.7908 0.5470 1
O O9 1 0.6395 0.9418 0.1974 1
O O10 1 0.8542 0.4540 0.6641 1
O O11 1 0.9614 0.3015 0.0782 1
]
|
1.078
|
0.07
|
0.3287
|
0.0706
|
MP
|
Th(TeO3)2
|
data_[Th4Te8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2725]
_cell_length_b [11.4299]
_cell_length_c [8.8402]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.2963]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Th(TeO3)2]
_chemical_formula_sum '[Th4 Te8 O24]'
_cell_volume [607.0622]
_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
[
Th Th0 4 0.2535 0.5914 0.4964 1
Te Te1 4 0.1910 0.2214 0.9248 1
Te Te2 4 0.2743 0.5784 0.0494 1
O O3 4 0.0015 0.0975 0.9088 1
O O4 4 0.0345 0.2498 0.1704 1
O O5 4 0.1463 0.5982 0.1872 1
O O6 4 0.3866 0.0978 0.9534 1
O O7 4 0.4263 0.7238 0.1138 1
O O8 4 0.4721 0.5167 0.7903 1
]
|
3.614
|
0.0
|
0.593
|
0.0
|
MP
|
NdCl3
|
data_[Nd2Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [7.5358]
_cell_length_b [7.5358]
_cell_length_c [4.2595]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [NdCl3]
_chemical_formula_sum '[Nd2 Cl6]'
_cell_volume [209.4826]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 2 0.3333 0.6667 0.2500 1
Cl Cl1 6 0.0869 0.3918 0.7500 1
]
|
4.3
|
0.0
|
0.6356
|
0.0
|
MP
|
MoS6
|
data_[Mo2S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [8.9526]
_cell_length_b [16.6028]
_cell_length_c [49.2594]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [MoS6]
_chemical_formula_sum '[Mo2 S12]'
_cell_volume [7321.8302]
_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
[
Mo Mo0 2 0.0000 0.0000 0.0000 1
S S1 8 0.1166 0.1257 0.0000 1
S S2 4 0.0000 0.0000 0.2501 1
]
|
0.216
|
1.294
|
0.1144
|
0.5247
|
MP
|
H36Pb3C10(I5N2)2
|
data_[H144Pb12C40I40N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pb 2.3300 1.8000 1.1225
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Aea2]
_cell_length_a [9.1615]
_cell_length_b [52.9341]
_cell_length_c [9.0305]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [41]
_chemical_formula_structural [H36Pb3C10(I5N2)2]
_chemical_formula_sum '[H144 Pb12 C40 I40 N16]'
_cell_volume [4379.3757]
_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
[
H H0 8 0.0153 0.0610 0.6947 1
H H1 8 0.0155 0.4395 0.8616 1
H H2 8 0.0254 0.2080 0.3538 1
H H3 8 0.0345 0.2429 0.5314 1
H H4 8 0.0470 0.1552 0.4485 1
H H5 8 0.0754 0.3012 0.1175 1
H H6 8 0.0839 0.3464 0.0798 1
H H7 8 0.0944 0.1840 0.6577 1
H H8 8 0.0971 0.4208 0.0979 1
H H9 8 0.1053 0.0407 0.4661 1
H H10 8 0.1169 0.3311 0.9231 1
H H11 8 0.1215 0.4520 0.1019 1
H H12 8 0.1352 0.0740 0.4615 1
H H13 8 0.1534 0.2352 0.9120 1
H H14 8 0.1804 0.2290 0.6288 1
H H15 8 0.1957 0.1962 0.4150 1
H H16 8 0.2017 0.2486 0.3077 1
H H17 8 0.2314 0.2646 0.9654 1
Pb Pb18 8 0.0013 0.1238 0.0262 1
Pb Pb19 4 0.0000 0.0000 0.0138 1
C C20 8 0.0195 0.1894 0.5678 1
C C21 8 0.0520 0.0591 0.4616 1
C C22 8 0.0952 0.2057 0.4526 1
C C23 8 0.1345 0.2316 0.5171 1
C C24 8 0.2438 0.2458 0.4205 1
I I25 8 0.0223 0.0610 0.0007 1
I I26 8 0.0678 0.3188 0.5264 1
I I27 8 0.2372 0.1307 0.2869 1
I I28 8 0.2372 0.3834 0.2589 1
I I29 8 0.2454 0.4932 0.2657 1
N N30 8 0.0366 0.3348 0.0010 1
N N31 8 0.0428 0.4379 0.0954 1
]
|
1.704
|
0.05
|
0.4204
|
0.0544
|
MP
|
Na2Ga2Si3(HO3)4
|
data_[Na8Ga8Si12H16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ga 1.8100 1.3000 0.7600
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.9649]
_cell_length_b [10.0776]
_cell_length_c [13.4415]
_cell_angle_alpha [70.7881]
_cell_angle_beta [70.6963]
_cell_angle_gamma [83.8233]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na2Ga2Si3(HO3)4]
_chemical_formula_sum '[Na8 Ga8 Si12 H16 O48]'
_cell_volume [1202.9928]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.0541 0.5576 0.2759 1
Na Na1 1 0.0601 0.5599 0.7711 1
Na Na2 1 0.4418 0.0586 0.6776 1
Na Na3 1 0.4466 0.0598 0.1770 1
Na Na4 1 0.5565 0.9410 0.9284 1
Na Na5 1 0.5615 0.9390 0.4279 1
Na Na6 1 0.9414 0.4409 0.5794 1
Na Na7 1 0.9457 0.4385 0.0824 1
Ga Ga8 1 0.0706 0.1880 0.7384 1
Ga Ga9 1 0.0789 0.1891 0.2393 1
Ga Ga10 1 0.1963 0.9184 0.1536 1
Ga Ga11 1 0.4259 0.6878 0.6507 1
Ga Ga12 1 0.5700 0.3144 0.7073 1
Ga Ga13 1 0.5773 0.3100 0.2076 1
Ga Ga14 1 0.9255 0.8167 0.8662 1
Ga Ga15 1 0.9283 0.8109 0.3689 1
Si Si16 1 0.0030 0.0026 0.9948 1
Si Si17 1 0.1928 0.9220 0.6533 1
Si Si18 1 0.3048 0.4237 0.6210 1
Si Si19 1 0.3090 0.4247 0.1245 1
Si Si20 1 0.4336 0.6820 0.1502 1
Si Si21 1 0.4964 0.5010 0.8750 1
Si Si22 1 0.4991 0.4969 0.3722 1
Si Si23 1 0.6905 0.5793 0.4893 1
Si Si24 1 0.6942 0.5726 0.9926 1
Si Si25 1 0.8025 0.0790 0.7099 1
Si Si26 1 0.8102 0.0774 0.2105 1
Si Si27 1 0.9988 0.0023 0.4987 1
H H28 1 0.0952 0.2905 0.9183 1
H H29 1 0.0970 0.2890 0.4188 1
H H30 1 0.2024 0.3813 0.4369 1
H H31 1 0.2025 0.3807 0.9357 1
H H32 1 0.2945 0.8862 0.4108 1
H H33 1 0.2952 0.8891 0.9126 1
H H34 1 0.3951 0.7934 0.3426 1
H H35 1 0.3970 0.7916 0.8446 1
H H36 1 0.6001 0.2088 0.4389 1
H H37 1 0.6002 0.2097 0.9387 1
H H38 1 0.7040 0.1155 0.5023 1
H H39 1 0.7045 0.1163 0.0015 1
H H40 1 0.7955 0.6176 0.7266 1
H H41 1 0.7967 0.6173 0.2282 1
H H42 1 0.8996 0.7107 0.1135 1
H H43 1 0.9009 0.7101 0.6131 1
O O44 1 0.0303 0.1476 0.8886 1
O O45 1 0.0382 0.1446 0.3920 1
O O46 1 0.0891 0.7794 0.2670 1
O O47 1 0.0904 0.7995 0.7559 1
O O48 1 0.1093 0.3824 0.9263 1
O O49 1 0.1101 0.3816 0.4263 1
O O50 1 0.1390 0.9610 0.5429 1
O O51 1 0.1397 0.3700 0.6670 1
O O52 1 0.1416 0.3789 0.1762 1
O O53 1 0.1511 0.9606 0.0240 1
O O54 1 0.1987 0.0636 0.6851 1
O O55 1 0.2163 0.0785 0.1822 1
O O56 1 0.2990 0.5652 0.6556 1
O O57 1 0.3206 0.5719 0.1524 1
O O58 1 0.3565 0.4629 0.9882 1
O O59 1 0.3574 0.4656 0.4825 1
O O60 1 0.3587 0.8696 0.6184 1
O O61 1 0.3834 0.8440 0.1225 1
O O62 1 0.3897 0.8826 0.8593 1
O O63 1 0.3903 0.8812 0.3595 1
O O64 1 0.4080 0.3025 0.6719 1
O O65 1 0.4115 0.3049 0.1761 1
O O66 1 0.4586 0.6408 0.7855 1
O O67 1 0.4620 0.6289 0.2723 1
O O68 1 0.5378 0.3611 0.8357 1
O O69 1 0.5413 0.3549 0.3369 1
O O70 1 0.5835 0.6833 0.0484 1
O O71 1 0.5904 0.7008 0.5332 1
O O72 1 0.6101 0.1173 0.4935 1
O O73 1 0.6105 0.1180 0.9927 1
O O74 1 0.6333 0.5417 0.9025 1
O O75 1 0.6334 0.5478 0.3953 1
O O76 1 0.6367 0.1323 0.7304 1
O O77 1 0.6432 0.1290 0.2288 1
O O78 1 0.6964 0.4349 0.5885 1
O O79 1 0.7070 0.4302 0.0901 1
O O80 1 0.7940 0.9347 0.8131 1
O O81 1 0.7994 0.9347 0.3151 1
O O82 1 0.8544 0.6349 0.9283 1
O O83 1 0.8555 0.6290 0.4290 1
O O84 1 0.8586 0.0416 0.5919 1
O O85 1 0.8671 0.0406 0.0925 1
O O86 1 0.8887 0.6178 0.1713 1
O O87 1 0.8903 0.6188 0.6730 1
O O88 1 0.9047 0.2004 0.7027 1
O O89 1 0.9102 0.2003 0.2051 1
O O90 1 0.9508 0.8644 0.9786 1
O O91 1 0.9572 0.8618 0.4810 1
]
|
3.64
|
0.002
|
0.5947
|
0.0042
|
MP
|
InRe4H8NO20
|
data_[In2Re8H16N2O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Re 1.9000 1.3500 0.7125
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-4n2]
_cell_length_a [12.4296]
_cell_length_b [12.4296]
_cell_length_c [6.1603]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [118]
_chemical_formula_structural [InRe4H8NO20]
_chemical_formula_sum '[In2 Re8 H16 N2 O40]'
_cell_volume [951.7393]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 2 0.0000 0.5000 0.7500 1
Re Re1 8 0.0927 0.7748 0.4779 1
H H2 8 0.0133 0.3058 0.0284 1
H H3 8 0.1351 0.3277 0.9564 1
N N4 2 0.0000 0.0000 0.0000 1
O O5 8 0.0208 0.8571 0.6550 1
O O6 8 0.0502 0.7948 0.2093 1
O O7 8 0.0600 0.3547 0.9447 1
O O8 8 0.0682 0.6384 0.5444 1
O O9 8 0.1990 0.2307 0.4978 1
]
|
3.211
|
0.179
|
0.5644
|
0.1438
|
MP
|
H4S4N6O
|
data_[H16S16N24O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.1547]
_cell_length_b [6.3411]
_cell_length_c [7.0998]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8378]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [H4S4N6O]
_chemical_formula_sum '[H16 S16 N24 O4]'
_cell_volume [786.3101]
_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
[
H H0 8 0.1286 0.1316 0.7342 1
H H1 4 0.1227 0.0000 0.9412 1
H H2 4 0.2046 0.0000 0.8742 1
S S3 8 0.0505 0.2868 0.2844 1
S S4 4 0.1474 0.5000 0.1271 1
S S5 4 0.1740 0.5000 0.5256 1
N N6 8 0.0915 0.2980 0.1049 1
N N7 8 0.1120 0.2994 0.4970 1
N N8 4 0.1457 0.0000 0.8233 1
N N9 4 0.2100 0.5000 0.3346 1
O O10 4 0.1868 0.5000 0.9750 1
]
|
2.21
|
0.331
|
0.4774
|
0.2236
|
MP
|
Li5(CoO2)4
|
data_[Li20Co16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.2027]
_cell_length_b [8.2123]
_cell_length_c [8.3575]
_cell_angle_alpha [89.8403]
_cell_angle_beta [89.8477]
_cell_angle_gamma [89.9256]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li5(CoO2)4]
_chemical_formula_sum '[Li20 Co16 O32]'
_cell_volume [562.9743]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0899 0.1049 0.9107 1
Li Li1 1 0.0966 0.8811 0.1066 1
Li Li2 1 0.1100 0.5948 0.3808 1
Li Li3 1 0.1287 0.3836 0.5871 1
Li Li4 1 0.2373 0.2394 0.7593 1
Li Li5 1 0.2532 0.7551 0.2565 1
Li Li6 1 0.3688 0.6011 0.0863 1
Li Li7 1 0.3840 0.1045 0.5975 1
Li Li8 1 0.3937 0.3869 0.8797 1
Li Li9 1 0.4003 0.8831 0.4037 1
Li Li10 1 0.5941 0.4037 0.0868 1
Li Li11 1 0.6017 0.6276 0.8930 1
Li Li12 1 0.6058 0.8916 0.6360 1
Li Li13 1 0.6112 0.0935 0.4101 1
Li Li14 1 0.7281 0.2538 0.2458 1
Li Li15 1 0.7733 0.7329 0.7385 1
Li Li16 1 0.8750 0.8965 0.9066 1
Li Li17 1 0.8869 0.3778 0.3939 1
Li Li18 1 0.8885 0.1023 0.1220 1
Li Li19 1 0.9129 0.5856 0.5856 1
Co Co20 1 0.1177 0.8698 0.6259 1
Co Co21 1 0.1188 0.3689 0.1259 1
Co Co22 1 0.1195 0.1213 0.3710 1
Co Co23 1 0.1200 0.6219 0.8717 1
Co Co24 1 0.3615 0.8755 0.8725 1
Co Co25 1 0.3715 0.1211 0.1245 1
Co Co26 1 0.3764 0.6202 0.6232 1
Co Co27 1 0.3775 0.3721 0.3717 1
Co Co28 1 0.6210 0.8712 0.1262 1
Co Co29 1 0.6217 0.1233 0.8766 1
Co Co30 1 0.6247 0.3737 0.6291 1
Co Co31 1 0.6249 0.6235 0.3780 1
Co Co32 1 0.8684 0.8739 0.3729 1
Co Co33 1 0.8693 0.3700 0.8785 1
Co Co34 1 0.8698 0.6194 0.1296 1
Co Co35 1 0.8703 0.1253 0.6241 1
O O36 1 0.1041 0.8859 0.3702 1
O O37 1 0.1043 0.3656 0.8943 1
O O38 1 0.1089 0.1282 0.6051 1
O O39 1 0.1094 0.8745 0.8758 1
O O40 1 0.1106 0.6086 0.1340 1
O O41 1 0.1201 0.3577 0.3576 1
O O42 1 0.1310 0.1302 0.1379 1
O O43 1 0.1390 0.6184 0.6144 1
O O44 1 0.3582 0.3606 0.1230 1
O O45 1 0.3605 0.1188 0.3608 1
O O46 1 0.3695 0.6178 0.8564 1
O O47 1 0.3763 0.8591 0.6289 1
O O48 1 0.3844 0.8827 0.1229 1
O O49 1 0.3852 0.1279 0.8912 1
O O50 1 0.3853 0.3765 0.6262 1
O O51 1 0.3887 0.6247 0.3881 1
O O52 1 0.6124 0.1115 0.1121 1
O O53 1 0.6192 0.6114 0.6140 1
O O54 1 0.6293 0.8819 0.8879 1
O O55 1 0.6298 0.6330 0.1408 1
O O56 1 0.6311 0.1355 0.6412 1
O O57 1 0.6322 0.3853 0.3959 1
O O58 1 0.6325 0.8611 0.3604 1
O O59 1 0.6328 0.3615 0.8632 1
O O60 1 0.8585 0.8595 0.1393 1
O O61 1 0.8588 0.1333 0.8622 1
O O62 1 0.8617 0.8890 0.6040 1
O O63 1 0.8625 0.6343 0.3636 1
O O64 1 0.8635 0.3624 0.6420 1
O O65 1 0.8658 0.6058 0.8968 1
O O66 1 0.8734 0.1161 0.3821 1
O O67 1 0.8748 0.3782 0.1161 1
]
|
0.63
|
0.095
|
0.238
|
0.0893
|
MP
|
Hg(OF)2
|
data_[Hg4O8F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [9.0250]
_cell_length_b [5.4348]
_cell_length_c [5.2802]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Hg(OF)2]
_chemical_formula_sum '[Hg4 O8 F8]'
_cell_volume [258.9887]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 4 0.0000 0.2376 0.2500 1
O O1 8 0.1341 0.1083 0.9075 1
F F2 8 0.1349 0.3939 0.6056 1
]
|
0.175
|
0.783
|
0.0981
|
0.3929
|
MP
|
KH2N
|
data_[K2H4N2]
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
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.6250]
_cell_length_b [3.8241]
_cell_length_c [6.2832]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.4611]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KH2N]
_chemical_formula_sum '[K2 H4 N2]'
_cell_volume [110.6216]
_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 0.2238 0.7500 0.8134 1
H H1 4 0.2969 0.5428 0.3686 1
N N2 2 0.2725 0.7500 0.2631 1
]
|
2.068
|
0.0
|
0.4626
|
0.0
|
MP
|
Li4Ti9O20
|
data_[Li8Ti18O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.9738]
_cell_length_b [5.9763]
_cell_length_c [24.6734]
_cell_angle_alpha [89.9996]
_cell_angle_beta [96.9303]
_cell_angle_gamma [119.9152]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Ti9O20]
_chemical_formula_sum '[Li8 Ti18 O40]'
_cell_volume [756.0780]
_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 0.1988 0.6029 0.8022 1
Li Li1 1 0.3030 0.1516 0.4539 1
Li Li2 1 0.4438 0.4686 0.9244 1
Li Li3 1 0.4997 0.7481 0.2512 1
Li Li4 1 0.5971 0.8014 0.3987 1
Li Li5 1 0.9026 0.9449 0.8503 1
Li Li6 1 0.9551 0.4738 0.4255 1
Li Li7 1 0.9983 1.0000 0.9991 1
Ti Ti8 1 0.0458 0.7726 0.3280 1
Ti Ti9 1 0.0477 0.2851 0.3246 1
Ti Ti10 1 0.1456 0.0603 0.7220 1
Ti Ti11 1 0.1542 0.0662 0.2236 1
Ti Ti12 1 0.2354 0.8590 0.1212 1
Ti Ti13 1 0.2572 0.3746 0.1251 1
Ti Ti14 1 0.3376 0.6702 0.5245 1
Ti Ti15 1 0.3582 0.6592 0.0192 1
Ti Ti16 1 0.4481 0.9656 0.9229 1
Ti Ti17 1 0.5399 0.2858 0.8287 1
Ti Ti18 1 0.5581 0.2781 0.3274 1
Ti Ti19 1 0.6383 0.5763 0.7220 1
Ti Ti20 1 0.6597 0.0890 0.7264 1
Ti Ti21 1 0.7433 0.8852 0.1266 1
Ti Ti22 1 0.7472 0.8787 0.6204 1
Ti Ti23 1 0.8490 0.6738 0.5219 1
Ti Ti24 1 0.8540 0.1848 0.5231 1
Ti Ti25 1 0.9368 0.4692 0.9265 1
O O26 1 0.0026 0.0020 0.5722 1
O O27 1 0.0441 0.5239 0.5650 1
O O28 1 0.0523 0.0263 0.0829 1
O O29 1 0.0892 0.5436 0.0817 1
O O30 1 0.1448 0.3393 0.4830 1
O O31 1 0.1459 0.8062 0.4825 1
O O32 1 0.1539 0.3590 0.9761 1
O O33 1 0.1665 0.8042 0.9743 1
O O34 1 0.2228 0.6118 0.3666 1
O O35 1 0.2473 0.1218 0.3681 1
O O36 1 0.2484 0.6410 0.8836 1
O O37 1 0.2840 0.1234 0.8731 1
O O38 1 0.3315 0.3855 0.2776 1
O O39 1 0.3334 0.9454 0.2773 1
O O40 1 0.3651 0.9547 0.7700 1
O O41 1 0.3661 0.4064 0.7721 1
O O42 1 0.4034 0.2045 0.1722 1
O O43 1 0.4438 0.7206 0.1689 1
O O44 1 0.4552 0.2268 0.6846 1
O O45 1 0.4957 0.7443 0.6795 1
O O46 1 0.5296 0.5461 0.0805 1
O O47 1 0.5323 0.9866 0.0821 1
O O48 1 0.5715 0.0038 0.5723 1
O O49 1 0.5724 0.5726 0.5720 1
O O50 1 0.6156 0.8203 0.9761 1
O O51 1 0.6537 0.3087 0.9627 1
O O52 1 0.6567 0.8297 0.4809 1
O O53 1 0.6776 0.3403 0.4825 1
O O54 1 0.7330 0.1371 0.8750 1
O O55 1 0.7461 0.5862 0.8733 1
O O56 1 0.7548 0.1440 0.3664 1
O O57 1 0.7551 0.6119 0.3671 1
O O58 1 0.8153 0.4035 0.7704 1
O O59 1 0.8462 0.9194 0.7680 1
O O60 1 0.8565 0.4294 0.2844 1
O O61 1 0.8923 0.9446 0.2775 1
O O62 1 0.9325 0.7440 0.6796 1
O O63 1 0.9326 0.1808 0.6796 1
O O64 1 0.9660 0.1992 0.1723 1
O O65 1 0.9696 0.7671 0.1725 1
]
|
1.879
|
0.069
|
0.4415
|
0.0698
|
MP
|
Ba2Ca2Zn5Fe3O14
|
data_[Ba4Ca4Zn10Fe6O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
Zn 1.6500 1.3500 0.8800
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [8.7323]
_cell_length_b [7.4068]
_cell_length_c [12.7519]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.7296]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Ba2Ca2Zn5Fe3O14]
_chemical_formula_sum '[Ba4 Ca4 Zn10 Fe6 O28]'
_cell_volume [824.4011]
_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 0.1189 0.4993 0.3214 1
Ba Ba1 2 0.4281 0.8664 0.2525 1
Ca Ca2 2 0.0693 0.5218 0.7123 1
Ca Ca3 2 0.4961 0.3845 0.0592 1
Zn Zn4 2 0.1176 0.6314 0.0316 1
Zn Zn5 2 0.1354 0.9067 0.4602 1
Zn Zn6 2 0.1978 0.1485 0.0970 1
Zn Zn7 2 0.2488 0.2810 0.5850 1
Zn Zn8 2 0.4808 0.8164 0.7050 1
Fe Fe9 2 0.1509 0.8820 0.8852 1
Fe Fe10 2 0.2491 0.2606 0.8799 1
Fe Fe11 2 0.4992 0.0569 0.5126 1
O O12 2 0.0132 0.6839 0.8623 1
O O13 2 0.0542 0.1153 0.8726 1
O O14 2 0.0861 0.4352 0.5230 1
O O15 2 0.1376 0.8390 0.3165 1
O O16 2 0.2197 0.8793 0.0308 1
O O17 2 0.2272 0.4125 0.0016 1
O O18 2 0.2571 0.3385 0.7409 1
O O19 2 0.2791 0.0261 0.5451 1
O O20 2 0.3135 0.8573 0.8018 1
O O21 2 0.3685 0.2100 0.1851 1
O O22 2 0.4064 0.5199 0.3529 1
O O23 2 0.4245 0.6119 0.6174 1
O O24 2 0.4481 0.1890 0.9192 1
O O25 2 0.4706 0.3105 0.5406 1
]
|
0.236
|
0.184
|
0.122
|
0.1468
|
MP
|
SiH10(O2F3)2
|
data_[Si2H20O8F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.0903]
_cell_length_b [10.1089]
_cell_length_c [6.6226]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.1743]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SiH10(O2F3)2]
_chemical_formula_sum '[Si2 H20 O8 F12]'
_cell_volume [395.3179]
_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 0.0000 1
H H1 4 0.1663 0.1248 0.6570 1
H H2 4 0.2054 0.1224 0.4219 1
H H3 4 0.2662 0.7199 0.7655 1
H H4 4 0.3846 0.6496 0.3753 1
H H5 4 0.4239 0.1953 0.6263 1
O O6 4 0.2818 0.1187 0.5739 1
O O7 4 0.4087 0.7288 0.2951 1
F F8 4 0.0258 0.6156 0.6998 1
F F9 4 0.0780 0.1238 0.1812 1
F F10 4 0.2756 0.5245 0.5000 1
]
|
6.596
|
0.0
|
0.7431
|
0.0
|
MP
|
La5MgRe3O16
|
data_[La5Mg1Re3O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Mg 1.3100 1.5000 0.8600
Re 1.9000 1.3500 0.7125
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.6748]
_cell_length_b [5.6770]
_cell_length_c [10.2628]
_cell_angle_alpha [93.3733]
_cell_angle_beta [93.4318]
_cell_angle_gamma [90.7226]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [La5MgRe3O16]
_chemical_formula_sum '[La5 Mg1 Re3 O16]'
_cell_volume [329.4147]
_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
[
La La0 2 0.0340 0.5083 0.2052 1
La La1 2 0.4852 0.9729 0.8028 1
La La2 1 0.0000 0.0000 0.5000 1
Mg Mg3 1 0.5000 0.5000 0.0000 1
Re Re4 2 0.4435 0.4440 0.6058 1
Re Re5 1 0.0000 0.0000 0.0000 1
O O6 2 0.0709 0.0791 0.1838 1
O O7 2 0.1907 0.2809 0.9626 1
O O8 2 0.2216 0.2199 0.6755 1
O O9 2 0.2236 0.6964 0.6338 1
O O10 2 0.2979 0.8022 0.0009 1
O O11 2 0.2988 0.7702 0.3637 1
O O12 2 0.3105 0.3045 0.4350 1
O O13 2 0.4577 0.4549 0.1981 1
]
|
0.094
|
0.031
|
0.0614
|
0.0374
|
MP
|
GaHg3AsSCl4
|
data_[Ga2Hg6As2S2Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Hg 2.0000 1.5000 1.2450
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [7.5181]
_cell_length_b [7.5181]
_cell_length_c [12.4283]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [GaHg3AsSCl4]
_chemical_formula_sum '[Ga2 Hg6 As2 S2 Cl8]'
_cell_volume [608.3602]
_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
[
Ga Ga0 2 0.0000 0.0000 0.2609 1
Hg Hg1 6 0.0033 0.5017 0.9670 1
As As2 2 0.3333 0.6667 0.0743 1
S S3 2 0.3333 0.6667 0.3756 1
Cl Cl4 6 0.1613 0.8387 0.7085 1
Cl Cl5 2 0.0000 0.0000 0.4404 1
]
|
2.66
|
0.0
|
0.5199
|
0.0
|
MP
|
Li2Co(SiO3)2
|
data_[Li16Co8Si16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [7.3042]
_cell_length_b [19.4371]
_cell_length_c [7.2700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Li2Co(SiO3)2]
_chemical_formula_sum '[Li16 Co8 Si16 O48]'
_cell_volume [1032.1368]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 16 0.0229 0.3336 0.7197 1
Co Co1 8 0.0000 0.0000 0.2171 1
Si Si2 16 0.0604 0.1677 0.7856 1
O O3 16 0.0248 0.2568 0.3220 1
O O4 16 0.0294 0.4161 0.8789 1
O O5 16 0.1100 0.3870 0.2347 1
]
|
3.005
|
0.011
|
0.5486
|
0.0164
|
MP
|
RbHS
|
data_[Rb2H2S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.6128]
_cell_length_b [5.2236]
_cell_length_c [6.9888]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.9236]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [RbHS]
_chemical_formula_sum '[Rb2 H2 S2]'
_cell_volume [164.7644]
_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 0.2311 0.7500 0.7626 1
H H1 2 0.4788 0.2500 0.6065 1
S S2 2 0.2652 0.7500 0.2587 1
]
|
3.084
|
0.0
|
0.5548
|
0.0
|
MP
|
Ga2CoO4
|
data_[Ga8Co4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.8504]
_cell_length_b [5.9973]
_cell_length_c [8.4643]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Ga2CoO4]
_chemical_formula_sum '[Ga8 Co4 O16]'
_cell_volume [296.9825]
_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 0.0000 0.5000 1
Ga Ga1 4 0.0000 0.2500 0.8654 1
Co Co2 4 0.2500 0.2500 0.2500 1
O O3 8 0.0000 0.0057 0.2644 1
O O4 8 0.2354 0.2500 0.5008 1
]
|
0.471
|
0.084
|
0.1971
|
0.0813
|
MP
|
KRb2CO3F
|
data_[K4Rb8C4O12F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [12.4160]
_cell_length_b [7.7791]
_cell_length_c [7.2515]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.5553]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [KRb2CO3F]
_chemical_formula_sum '[K4 Rb8 C4 O12 F4]'
_cell_volume [603.1372]
_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 0.2148 0.0353 0.4296 1
Rb Rb1 4 0.2165 0.9668 0.9329 1
Rb Rb2 2 0.0000 0.3168 0.5000 1
Rb Rb3 2 0.0000 0.6831 0.0000 1
C C4 2 0.0000 0.2487 0.0000 1
C C5 2 0.0000 0.7498 0.5000 1
O O6 4 0.0844 0.3324 0.1681 1
O O7 4 0.0856 0.6659 0.6667 1
O O8 2 0.0000 0.0805 0.0000 1
O O9 2 0.0000 0.9178 0.5000 1
F F10 4 0.2494 0.7512 0.2608 1
]
|
3.647
|
0.016
|
0.5952
|
0.0221
|
MP
|
K2RbTbV2O8
|
data_[K2Rb1Tb1V2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
Tb 1.1000 1.7500 0.9815
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.0463]
_cell_length_b [6.0463]
_cell_length_c [7.8129]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [K2RbTbV2O8]
_chemical_formula_sum '[K2 Rb1 Tb1 V2 O8]'
_cell_volume [247.3529]
_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 2 0.3333 0.6667 0.1978 1
Rb Rb1 1 0.0000 0.0000 0.5000 1
Tb Tb2 1 0.0000 0.0000 0.0000 1
V V3 2 0.3333 0.6667 0.7489 1
O O4 6 0.1750 0.3501 0.8272 1
O O5 2 0.3333 0.6667 0.5333 1
]
|
3.397
|
0.0
|
0.578
|
0.0
|
MP
|
LaNbO4
|
data_[La4Nb4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.5713]
_cell_length_b [11.7007]
_cell_length_c [5.3607]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.2615]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LaNbO4]
_chemical_formula_sum '[La4 Nb4 O16]'
_cell_volume [345.8424]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0000 0.1267 0.2500 1
Nb Nb1 4 0.0000 0.3849 0.7500 1
O O2 8 0.1549 0.2920 0.6622 1
O O3 8 0.2442 0.4642 0.1724 1
]
|
3.804
|
0.0
|
0.6054
|
0.0
|
MP
|
Li3V7O12
|
data_[Li6V14O24]
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]
_cell_length_a [5.2043]
_cell_length_b [9.0652]
_cell_length_c [9.9103]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.1310]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li3V7O12]
_chemical_formula_sum '[Li6 V14 O24]'
_cell_volume [458.7551]
_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 0.2402 0.0837 0.7626 1
Li Li1 2 0.0000 0.0798 0.0000 1
V V2 4 0.2404 0.2411 0.2375 1
V V3 2 0.0000 0.2486 0.5000 1
V V4 2 0.0000 0.4259 0.0000 1
V V5 2 0.0000 0.5755 0.5000 1
V V6 2 0.0000 0.7627 0.0000 1
V V7 2 0.0000 0.9153 0.5000 1
O O8 4 0.1022 0.2555 0.8783 1
O O9 4 0.1085 0.6032 0.8821 1
O O10 4 0.1111 0.7411 0.3875 1
O O11 4 0.1229 0.0891 0.3861 1
O O12 4 0.1416 0.4086 0.3863 1
O O13 4 0.1467 0.9085 0.8834 1
]
|
1.103
|
0.082
|
0.333
|
0.0798
|
MP
|
Tl2S7N8
|
data_[Tl8S28N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.7231]
_cell_length_b [9.6517]
_cell_length_c [12.1849]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Tl2S7N8]
_chemical_formula_sum '[Tl8 S28 N32]'
_cell_volume [1378.7040]
_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 8 0.2234 0.0324 0.9333 1
S S1 8 0.0378 0.1077 0.2329 1
S S2 4 0.0441 0.7500 0.2771 1
S S3 4 0.0445 0.2500 0.4307 1
S S4 4 0.0479 0.7500 0.0403 1
S S5 4 0.1540 0.7500 0.6977 1
S S6 4 0.2395 0.2500 0.6617 1
N N7 8 0.0921 0.1168 0.3555 1
N N8 8 0.1006 0.6163 0.7684 1
N N9 4 0.0182 0.2500 0.8419 1
N N10 4 0.0964 0.7500 0.5738 1
N N11 4 0.1832 0.7500 0.2741 1
N N12 4 0.1874 0.7500 0.0467 1
]
|
1.267
|
0.508
|
0.3596
|
0.2988
|
MP
|
LiAg3O2
|
data_[Li4Ag12O8]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [6.0732]
_cell_length_b [10.0776]
_cell_length_c [5.7685]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [LiAg3O2]
_chemical_formula_sum '[Li4 Ag12 O8]'
_cell_volume [353.0539]
_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 0.5000 0.2500 1
Ag Ag1 8 0.2500 0.2500 0.2500 1
Ag Ag2 4 0.0000 0.0000 0.0000 1
O O3 8 0.1818 0.5962 0.0000 1
]
|
0.728
|
0.0
|
0.2605
|
0.0
|
MP
|
Nd2WO6
|
data_[Nd16W8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.1295]
_cell_length_b [11.7543]
_cell_length_c [5.7047]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3010]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Nd2WO6]
_chemical_formula_sum '[Nd16 W8 O48]'
_cell_volume [1090.5163]
_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
[
Nd Nd0 8 0.1772 0.1137 0.3822 1
Nd Nd1 4 0.0000 0.1083 0.7500 1
Nd Nd2 4 0.0000 0.3702 0.2500 1
W W3 8 0.1503 0.3523 0.9440 1
O O4 8 0.0781 0.2411 0.0789 1
O O5 8 0.0800 0.4623 0.9828 1
O O6 8 0.0935 0.0154 0.5731 1
O O7 8 0.1057 0.2818 0.6415 1
O O8 8 0.2280 0.2976 0.2318 1
O O9 8 0.2281 0.4433 0.8737 1
]
|
3.169
|
0.055
|
0.5613
|
0.0585
|
MP
|
Rb(CO)2
|
data_[Rb4C8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.1409]
_cell_length_b [6.9612]
_cell_length_c [4.5462]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9241]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Rb(CO)2]
_chemical_formula_sum '[Rb4 C8 O8]'
_cell_volume [352.5272]
_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 0.1580 0.5000 0.7985 1
C C1 8 0.0512 0.1064 0.3980 1
O O2 8 0.1132 0.2360 0.2784 1
]
|
2.695
|
0.199
|
0.523
|
0.1555
|
MP
|
MnInPt2
|
data_[Mn2In2Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
In 1.7800 1.5500 0.9400
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.8133]
_cell_length_b [11.2390]
_cell_length_c [15.8968]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [MnInPt2]
_chemical_formula_sum '[Mn2 In2 Pt4]'
_cell_volume [1753.2759]
_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 0.0000 0.0000 0.0000 1
In In1 2 0.0000 0.5000 0.5000 1
Pt Pt2 4 0.2415 0.0000 0.0000 1
]
|
0.002
|
2.156
|
0.0029
|
0.6806
|
MP
|
K3ScSi2O7
|
data_[K6Sc2Si4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sc 1.3600 1.6000 0.8850
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.6808]
_cell_length_b [5.6808]
_cell_length_c [13.8442]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [K3ScSi2O7]
_chemical_formula_sum '[K6 Sc2 Si4 O14]'
_cell_volume [386.9139]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.3333 0.6667 0.4072 1
K K1 2 0.0000 0.0000 0.2500 1
Sc Sc2 2 0.0000 0.0000 0.0000 1
Si Si3 4 0.3333 0.6667 0.6290 1
O O4 12 0.1751 0.3502 0.5924 1
O O5 2 0.3333 0.6667 0.7500 1
]
|
3.638
|
0.0
|
0.5946
|
0.0
|
MP
|
BaUO4
|
data_[Ba4U4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [5.8836]
_cell_length_b [8.2140]
_cell_length_c [8.2953]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [BaUO4]
_chemical_formula_sum '[Ba4 U4 O16]'
_cell_volume [400.8903]
_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 0.4829 0.1944 0.2500 1
U U1 4 0.0000 0.0000 0.0000 1
O O2 8 0.2951 0.5748 0.5691 1
O O3 4 0.1161 0.5267 0.2500 1
O O4 4 0.1445 0.2500 0.0000 1
]
|
2.114
|
0.0
|
0.4675
|
0.0
|
MP
|
KAl(SiO3)2
|
data_[K8Al8Si16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [10.4496]
_cell_length_b [10.8108]
_cell_length_c [10.2834]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [KAl(SiO3)2]
_chemical_formula_sum '[K8 Al8 Si16 O48]'
_cell_volume [1161.7021]
_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 0.2965 0.7500 1
K K1 4 0.2037 0.0000 0.5000 1
Al Al2 8 0.1076 0.2505 0.0645 1
Si Si3 8 0.2478 0.1108 0.8145 1
Si Si4 4 0.0000 0.0556 0.2500 1
Si Si5 4 0.0577 0.5000 0.5000 1
O O6 8 0.0003 0.1355 0.3834 1
O O7 8 0.0297 0.3770 0.9891 1
O O8 8 0.1266 0.0355 0.7467 1
O O9 8 0.1471 0.4932 0.3664 1
O O10 8 0.1992 0.3083 0.1932 1
O O11 8 0.1992 0.1945 0.9341 1
]
|
4.915
|
0.026
|
0.6688
|
0.0325
|
MP
|
AgH24C9S3N6ClO4
|
data_[Ag2H48C18S6N12Cl2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
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 [10.0368]
_cell_length_b [10.2913]
_cell_length_c [10.9326]
_cell_angle_alpha [90.8709]
_cell_angle_beta [105.8637]
_cell_angle_gamma [95.9060]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [AgH24C9S3N6ClO4]
_chemical_formula_sum '[Ag2 H48 C18 S6 N12 Cl2 O8]'
_cell_volume [1079.3782]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 2 0.4666 0.8473 0.5489 1
H H1 2 0.0026 0.0154 0.8986 1
H H2 2 0.0062 0.0301 0.7376 1
H H3 2 0.0199 0.1280 0.2014 1
H H4 2 0.0218 0.3656 0.4039 1
H H5 2 0.0499 0.4316 0.2623 1
H H6 2 0.0636 0.4969 0.6612 1
H H7 2 0.0775 0.1542 0.5050 1
H H8 2 0.0789 0.7963 0.1917 1
H H9 2 0.1548 0.6707 0.8600 1
H H10 2 0.1676 0.0722 0.6405 1
H H11 2 0.1732 0.6054 0.1679 1
H H12 2 0.2366 0.0877 0.5079 1
H H13 2 0.2493 0.6393 0.3355 1
H H14 2 0.2532 0.1136 0.2643 1
H H15 2 0.2560 0.2789 0.7158 1
H H16 2 0.2821 0.8801 0.9750 1
H H17 2 0.3244 0.4835 0.7943 1
H H18 2 0.3458 0.6853 0.2260 1
H H19 2 0.3544 0.7271 0.9844 1
H H20 2 0.4095 0.8805 0.7766 1
H H21 2 0.4625 0.3827 0.8382 1
H H22 2 0.4639 0.8750 0.9945 1
H H23 2 0.4785 0.5051 0.6079 1
H H24 2 0.4993 0.4479 0.1828 1
C C25 2 0.0273 0.5890 0.6847 1
C C26 2 0.0431 0.0266 0.1989 1
C C27 2 0.1811 0.1370 0.5652 1
C C28 2 0.2363 0.7523 0.7235 1
C C29 2 0.2414 0.6758 0.2399 1
C C30 2 0.2599 0.9185 0.2555 1
C C31 2 0.3433 0.3392 0.5751 1
C C32 2 0.3598 0.8261 0.9480 1
C C33 2 0.4258 0.4658 0.7809 1
S S34 2 0.2244 0.7590 0.5646 1
S S35 2 0.3519 0.3186 0.4202 1
S S36 2 0.4399 0.9322 0.3126 1
N N37 2 0.1404 0.6781 0.7646 1
N N38 2 0.1851 0.8011 0.2250 1
N N39 2 0.1933 0.0261 0.2392 1
N N40 2 0.2622 0.2573 0.6260 1
N N41 2 0.3412 0.8225 0.8114 1
N N42 2 0.4187 0.4414 0.6480 1
Cl Cl43 2 0.1806 0.3239 0.9879 1
O O44 2 0.0590 0.3004 0.0369 1
O O45 2 0.1408 0.2712 0.8541 1
O O46 2 0.2237 0.4641 0.9906 1
O O47 2 0.2952 0.2576 0.0632 1
]
|
3.314
|
0.301
|
0.572
|
0.2093
|
MP
|
Li4Mn3Fe3(PO4)6
|
data_[Li4Mn3Fe3P6O24]
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
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.4897]
_cell_length_b [8.5721]
_cell_length_c [8.5920]
_cell_angle_alpha [62.8741]
_cell_angle_beta [63.0901]
_cell_angle_gamma [64.0145]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Mn3Fe3(PO4)6]
_chemical_formula_sum '[Li4 Mn3 Fe3 P6 O24]'
_cell_volume [474.6105]
_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 0.1484 0.7313 0.3447 1
Li Li1 1 0.3506 0.1428 0.7344 1
Li Li2 1 0.7347 0.3509 0.1437 1
Li Li3 1 0.8493 0.2600 0.6438 1
Mn Mn4 1 0.3449 0.3481 0.3474 1
Mn Mn5 1 0.6468 0.6468 0.6490 1
Mn Mn6 1 0.8553 0.8520 0.8503 1
Fe Fe7 1 0.1536 0.1521 0.1490 1
Fe Fe8 1 0.4968 0.5093 0.4999 1
Fe Fe9 1 0.9961 0.9920 0.0063 1
P P10 1 0.0490 0.4368 0.7503 1
P P11 1 0.2488 0.9403 0.5573 1
P P12 1 0.4506 0.7567 0.0464 1
P P13 1 0.5605 0.2500 0.9500 1
P P14 1 0.7538 0.0595 0.4536 1
P P15 1 0.9479 0.5570 0.2431 1
O O16 1 0.0072 0.3934 0.1762 1
O O17 1 0.0791 0.2457 0.9111 1
O O18 1 0.0819 0.9294 0.7449 1
O O19 1 0.0962 0.5463 0.3071 1
O O20 1 0.1823 0.9997 0.3926 1
O O21 1 0.2462 0.4261 0.6016 1
O O22 1 0.2531 0.9097 0.0717 1
O O23 1 0.3138 0.0894 0.5441 1
O O24 1 0.3916 0.7506 0.5679 1
O O25 1 0.3982 0.1786 0.0052 1
O O26 1 0.4310 0.6108 0.2439 1
O O27 1 0.4766 0.6894 0.8995 1
O O28 1 0.5371 0.3224 0.0952 1
O O29 1 0.5746 0.3892 0.7522 1
O O30 1 0.6038 0.2520 0.4259 1
O O31 1 0.6083 0.8312 0.9962 1
O O32 1 0.6941 0.8984 0.4977 1
O O33 1 0.7552 0.1024 0.9292 1
O O34 1 0.7629 0.5469 0.4014 1
O O35 1 0.8151 0.0393 0.6081 1
O O36 1 0.9081 0.4376 0.6851 1
O O37 1 0.9090 0.0784 0.2568 1
O O38 1 0.9264 0.7451 0.0851 1
O O39 1 0.9840 0.6026 0.8091 1
]
|
0.488
|
0.089
|
0.2018
|
0.0849
|
MP
|
Sm2Ge2O7
|
data_[Sm4Ge4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.2067]
_cell_length_b [9.3950]
_cell_length_c [5.0481]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.9152]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sm2Ge2O7]
_chemical_formula_sum '[Sm4 Ge4 O14]'
_cell_volume [334.4267]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.0000 0.3042 0.5000 1
Ge Ge1 4 0.2272 0.0000 0.9125 1
O O2 8 0.2403 0.1552 0.7174 1
O O3 4 0.1051 0.5000 0.7794 1
O O4 2 0.0000 0.0000 0.0000 1
]
|
3.873
|
0.011
|
0.6098
|
0.0164
|
MP
|
Li5Mn2(PO4)3
|
data_[Li10Mn4P6O24]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.5062]
_cell_length_b [8.5334]
_cell_length_c [9.4069]
_cell_angle_alpha [63.1711]
_cell_angle_beta [63.5451]
_cell_angle_gamma [60.9364]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li5Mn2(PO4)3]
_chemical_formula_sum '[Li10 Mn4 P6 O24]'
_cell_volume [509.6975]
_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 0.0242 0.7679 0.8270 1
Li Li1 2 0.2088 0.7382 0.0778 1
Li Li2 2 0.2409 0.5451 0.3663 1
Li Li3 2 0.3156 0.6470 0.6219 1
Li Li4 2 0.3456 0.0769 0.8454 1
Mn Mn5 2 0.1405 0.1424 0.5512 1
Mn Mn6 2 0.3541 0.3416 0.9643 1
P P7 2 0.0511 0.4555 0.7459 1
P P8 2 0.2612 0.9424 0.2375 1
P P9 2 0.4511 0.7512 0.7423 1
O O10 2 0.0525 0.5894 0.5666 1
O O11 2 0.1493 0.2499 0.7433 1
O O12 2 0.1525 0.8277 0.2522 1
O O13 2 0.1532 0.5195 0.1336 1
O O14 2 0.1551 0.5132 0.8065 1
O O15 2 0.1577 0.0296 0.3790 1
O O16 2 0.2478 0.1110 0.0708 1
O O17 2 0.2528 0.8510 0.7094 1
O O18 2 0.3939 0.1924 0.4059 1
O O19 2 0.4257 0.7896 0.9004 1
O O20 2 0.4668 0.8108 0.2336 1
O O21 2 0.4982 0.5378 0.7732 1
]
|
3.683
|
0.091
|
0.5976
|
0.0864
|
MP
|
Li10Mg12Fe(PO4)12
|
data_[Li10Mg12Fe1P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.9672]
_cell_length_b [10.2542]
_cell_length_c [14.2619]
_cell_angle_alpha [89.9702]
_cell_angle_beta [89.7169]
_cell_angle_gamma [89.8937]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li10Mg12Fe(PO4)12]
_chemical_formula_sum '[Li10 Mg12 Fe1 P12 O48]'
_cell_volume [872.6520]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0001 0.0002 0.3334 1
Li Li1 2 0.0002 0.4998 0.1665 1
Li Li2 2 0.4995 0.5000 0.1666 1
Li Li3 2 0.4999 1.0000 0.6666 1
Li Li4 1 0.0000 0.0000 0.0000 1
Li Li5 1 0.5000 0.0000 0.0000 1
Mg Mg6 2 0.2441 0.2220 0.5057 1
Mg Mg7 2 0.2474 0.7224 0.6606 1
Mg Mg8 2 0.2493 0.7229 0.3272 1
Mg Mg9 2 0.2497 0.7221 0.9941 1
Mg Mg10 2 0.2499 0.2221 0.1726 1
Mg Mg11 2 0.2505 0.2218 0.8395 1
Fe Fe12 1 0.5000 0.5000 0.5000 1
P P13 2 0.2424 0.4038 0.3600 1
P P14 2 0.2500 0.4045 0.0273 1
P P15 2 0.2500 0.9046 0.1394 1
P P16 2 0.2501 0.9046 0.8059 1
P P17 2 0.2506 0.9046 0.4727 1
P P18 2 0.2522 0.4043 0.6947 1
O O19 2 0.0440 0.3334 0.0732 1
O O20 2 0.0444 0.3336 0.7390 1
O O21 2 0.0445 0.8334 0.0936 1
O O22 2 0.0446 0.8338 0.7605 1
O O23 2 0.0451 0.8341 0.4265 1
O O24 2 0.0453 0.3280 0.4040 1
O O25 2 0.2489 0.3977 0.2519 1
O O26 2 0.2496 0.8979 0.2470 1
O O27 2 0.2498 0.5464 0.0656 1
O O28 2 0.2499 0.8980 0.5804 1
O O29 2 0.2499 0.0464 0.1010 1
O O30 2 0.2500 0.8979 0.9139 1
O O31 2 0.2501 0.3979 0.9195 1
O O32 2 0.2502 0.0464 0.7677 1
O O33 2 0.2504 0.5464 0.7322 1
O O34 2 0.2505 0.0463 0.4343 1
O O35 2 0.2564 0.5466 0.3958 1
O O36 2 0.2604 0.3962 0.5870 1
O O37 2 0.4549 0.3345 0.4064 1
O O38 2 0.4556 0.3334 0.0731 1
O O39 2 0.4560 0.8334 0.0932 1
O O40 2 0.4561 0.3329 0.7415 1
O O41 2 0.4561 0.8332 0.7599 1
O O42 2 0.4567 0.8329 0.4270 1
]
|
4.482
|
0.003
|
0.6459
|
0.0058
|
MP
|
CsBe4(BO3)3
|
data_[Cs4Be16B12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Be 1.5700 1.0500 0.5900
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.4574]
_cell_length_b [13.4713]
_cell_length_c [6.5295]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsBe4(BO3)3]
_chemical_formula_sum '[Cs4 Be16 B12 O36]'
_cell_volume [743.9236]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0830 0.2500 0.6596 1
Be Be1 8 0.0623 0.5584 0.9118 1
Be Be2 8 0.2258 0.1421 0.1427 1
B B3 8 0.1740 0.5313 0.3080 1
B B4 4 0.0467 0.7500 0.8143 1
O O5 8 0.0289 0.1620 0.1416 1
O O6 8 0.0542 0.5336 0.1593 1
O O7 8 0.2023 0.6111 0.4271 1
O O8 8 0.2388 0.5574 0.8198 1
O O9 4 0.1956 0.7500 0.7266 1
]
|
5.42
|
0.0
|
0.6934
|
0.0
|
MP
|
CaSn(BO3)2
|
data_[Ca3Sn3B6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sn 1.9600 1.4500 0.8300
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [4.9197]
_cell_length_b [4.9197]
_cell_length_c [16.3425]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [CaSn(BO3)2]
_chemical_formula_sum '[Ca3 Sn3 B6 O18]'
_cell_volume [342.5550]
_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
[
Ca Ca0 3 0.0000 0.0000 0.0000 1
Sn Sn1 3 -0.0000 0.0000 0.5000 1
B B2 6 0.0000 0.0000 0.2393 1
O O3 18 0.0279 0.2947 0.2420 1
]
|
3.707
|
0.0
|
0.5991
|
0.0
|
MP
|
Li3Fe2CuO6
|
data_[Li6Fe4Cu2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.0411]
_cell_length_b [2.9792]
_cell_length_c [5.9669]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.8736]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3Fe2CuO6]
_chemical_formula_sum '[Li6 Fe4 Cu2 O12]'
_cell_volume [225.0620]
_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 0.1635 0.5000 0.3332 1
Li Li1 2 0.0000 0.0000 0.0000 1
Fe Fe2 4 0.1651 0.5000 0.8312 1
Cu Cu3 2 0.0000 0.0000 0.5000 1
O O4 4 0.0031 0.5000 0.7370 1
O O5 4 0.1612 0.0000 0.5940 1
O O6 4 0.1703 0.0000 0.0721 1
]
|
0.61
|
0.028
|
0.2332
|
0.0345
|
MP
|
Na2VPCO7
|
data_[Na4V2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.2823]
_cell_length_b [6.5567]
_cell_length_c [9.0710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5777]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na2VPCO7]
_chemical_formula_sum '[Na4 V2 P2 C2 O14]'
_cell_volume [314.0547]
_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 0.2597 0.5068 0.2281 1
V V1 2 0.2906 0.7500 0.6487 1
P P2 2 0.2154 0.2500 0.5757 1
C C3 2 0.2262 0.7500 0.9192 1
O O4 4 0.2998 0.0587 0.6648 1
O O5 2 0.0393 0.7500 0.8169 1
O O6 2 0.0778 0.7500 0.4485 1
O O7 2 0.1867 0.7500 0.0549 1
O O8 2 0.3477 0.2500 0.4244 1
O O9 2 0.4515 0.7500 0.8613 1
]
|
2.152
|
0.0
|
0.4715
|
0.0
|
MP
|
LiCoS2
|
data_[Li2Co2S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [5.6873]
_cell_length_b [3.4075]
_cell_length_c [5.9022]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0241]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [LiCoS2]
_chemical_formula_sum '[Li2 Co2 S4]'
_cell_volume [114.3823]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.5000 0.2582 0.2500 1
Co Co1 2 0.0000 0.2507 0.2500 1
S S2 4 0.2017 0.2491 0.9174 1
]
|
0.607
|
0.003
|
0.2325
|
0.0058
|
MP
|
LiP3(WO6)2
|
data_[Li4P12W8O48]
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
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.6772]
_cell_length_b [8.9901]
_cell_length_c [14.9519]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.5524]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiP3(WO6)2]
_chemical_formula_sum '[Li4 P12 W8 O48]'
_cell_volume [960.6391]
_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 0.0123 0.2187 0.3238 1
P P1 4 0.0335 0.1104 0.6436 1
P P2 4 0.2523 0.6179 0.6481 1
P P3 4 0.4579 0.2489 0.4921 1
W W4 4 0.1421 0.5376 0.3863 1
W W5 4 0.3703 0.5320 0.1182 1
O O6 4 0.0108 0.2382 0.1844 1
O O7 4 0.0786 0.5114 0.2308 1
O O8 4 0.0963 0.5841 0.6673 1
O O9 4 0.1532 0.5637 0.9596 1
O O10 4 0.1801 0.5748 0.5312 1
O O11 4 0.1907 0.1149 0.6251 1
O O12 4 0.2610 0.1781 0.9319 1
O O13 4 0.2817 0.7139 0.1673 1
O O14 4 0.3900 0.6316 0.4407 1
O O15 4 0.4270 0.5233 0.7257 1
O O16 4 0.4771 0.1319 0.5708 1
O O17 4 0.4798 0.1849 0.4037 1
]
|
2.634
|
0.001
|
0.5177
|
0.0024
|
MP
|
Zn3As2
|
data_[Zn96As64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [11.9041]
_cell_length_b [11.9041]
_cell_length_c [23.9337]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [Zn3As2]
_chemical_formula_sum '[Zn96 As64]'
_cell_volume [3391.5803]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 32 0.1104 0.1127 0.4463 1
Zn Zn1 32 0.1149 0.6372 0.4292 1
Zn Zn2 32 0.1202 0.3534 0.5635 1
As As3 32 0.0051 0.2481 0.7517 1
As As4 16 0.0000 0.0000 0.1241 1
As As5 16 0.2453 0.7500 0.8750 1
]
|
0.179
|
0.001
|
0.0997
|
0.0024
|
MP
|
TiH19C6N3Cl2
|
data_[Ti4H76C24N12Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.9881]
_cell_length_b [12.8275]
_cell_length_c [14.6005]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.9180]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TiH19C6N3Cl2]
_chemical_formula_sum '[Ti4 H76 C24 N12 Cl8]'
_cell_volume [1671.1078]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.2786 0.2176 0.2402 1
H H1 4 0.0029 0.0621 0.4236 1
H H2 4 0.0036 0.2245 0.1408 1
H H3 4 0.0172 0.6845 0.1354 1
H H4 4 0.0248 0.5649 0.1989 1
H H5 4 0.0391 0.5923 0.3921 1
H H6 4 0.0517 0.1771 0.0338 1
H H7 4 0.1664 0.5322 0.6067 1
H H8 4 0.2100 0.5410 0.8070 1
H H9 4 0.2247 0.5355 0.9298 1
H H10 4 0.2364 0.1506 0.4190 1
H H11 4 0.2624 0.0507 0.0349 1
H H12 4 0.3279 0.7250 0.2791 1
H H13 4 0.3549 0.0068 0.1439 1
H H14 4 0.3570 0.5876 0.2662 1
H H15 4 0.3581 0.7403 0.6233 1
H H16 4 0.3783 0.0056 0.3716 1
H H17 4 0.3917 0.6256 0.0993 1
H H18 4 0.4694 0.6608 0.3539 1
H H19 4 0.4747 0.2234 0.4224 1
C C20 4 0.0291 0.1059 0.3625 1
C C21 4 0.0442 0.1554 0.1065 1
C C22 4 0.2472 0.0328 0.1073 1
C C23 4 0.2560 0.0042 0.3678 1
C C24 4 0.4138 0.6628 0.2829 1
C C25 4 0.4460 0.6990 0.1249 1
N N26 4 0.1893 0.1223 0.1516 1
N N27 4 0.1935 0.1109 0.3604 1
N N28 4 0.4800 0.1851 0.2821 1
Cl Cl29 4 0.1620 0.1566 0.8222 1
Cl Cl30 4 0.3272 0.1573 0.6273 1
]
|
2.462
|
0.14
|
0.502
|
0.1198
|
MP
|
LiPN2
|
data_[Li4P4N8]
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 [I-42d]
_cell_length_a [4.5714]
_cell_length_b [4.5714]
_cell_length_c [7.2898]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [LiPN2]
_chemical_formula_sum '[Li4 P4 N8]'
_cell_volume [152.3442]
_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
P P1 4 0.0000 0.0000 0.0000 1
N N2 8 0.1670 0.2500 0.1250 1
]
|
3.802
|
0.0
|
0.6053
|
0.0
|
MP
|
Gd5AgSe8
|
data_[Gd10Ag2Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Ag 1.9300 1.6000 1.0867
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [8.7588]
_cell_length_b [8.7588]
_cell_length_c [8.8554]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Gd5AgSe8]
_chemical_formula_sum '[Gd10 Ag2 Se16]'
_cell_volume [679.3526]
_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
[
Gd Gd0 8 0.1312 0.2473 0.8801 1
Gd Gd1 2 0.0000 0.0000 0.5000 1
Ag Ag2 2 0.0000 0.5000 0.2500 1
Se Se3 8 0.0699 0.1809 0.2008 1
Se Se4 8 0.0746 0.3170 0.5650 1
]
|
0.908
|
0.027
|
0.2976
|
0.0335
|
MP
|
Cs3Nb2S11
|
data_[Cs12Nb8S44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Nb 1.6000 1.4500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.3505]
_cell_length_b [8.3677]
_cell_length_c [20.1214]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.4791]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs3Nb2S11]
_chemical_formula_sum '[Cs12 Nb8 S44]'
_cell_volume [2030.3053]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0058 0.6813 0.8384 1
Cs Cs1 4 0.2265 0.6815 0.6186 1
Cs Cs2 4 0.4633 0.6592 0.8578 1
Nb Nb3 4 0.1952 0.2223 0.4940 1
Nb Nb4 4 0.2919 0.1447 0.8412 1
S S5 4 0.0010 0.1205 0.4858 1
S S6 4 0.0868 0.0288 0.9550 1
S S7 4 0.1143 0.2232 0.3427 1
S S8 4 0.2104 0.1106 0.2832 1
S S9 4 0.2380 0.5603 0.2703 1
S S10 4 0.2502 0.2468 0.1067 1
S S11 4 0.2503 0.5502 0.9699 1
S S12 4 0.2532 0.0153 0.9506 1
S S13 4 0.3641 0.1282 0.4602 1
S S14 4 0.4756 0.2215 0.8201 1
S S15 4 0.4806 0.0795 0.9054 1
]
|
1.54
|
0.0
|
0.3991
|
0.0
|
MP
|
Na3GeMo3O19
|
data_[Na6Ge2Mo6O38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ge 2.0100 1.2500 0.7700
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.7339]
_cell_length_b [9.4643]
_cell_length_c [10.7243]
_cell_angle_alpha [72.6487]
_cell_angle_beta [76.6044]
_cell_angle_gamma [82.0373]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na3GeMo3O19]
_chemical_formula_sum '[Na6 Ge2 Mo6 O38]'
_cell_volume [820.7995]
_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 0.0164 0.1306 0.5803 1
Na Na1 2 0.3254 0.8448 0.9656 1
Na Na2 2 0.4006 0.3194 0.1804 1
Ge Ge3 2 0.3166 0.4427 0.5016 1
Mo Mo4 2 0.2863 0.7661 0.6170 1
Mo Mo5 2 0.3399 0.4261 0.8346 1
Mo Mo6 2 0.4275 0.8218 0.2936 1
O O7 2 0.0264 0.7074 0.2154 1
O O8 2 0.0630 0.0110 0.0111 1
O O9 2 0.1085 0.8735 0.5919 1
O O10 2 0.1261 0.6790 0.1229 1
O O11 2 0.1331 0.3633 0.5202 1
O O12 2 0.1730 0.3983 0.3155 1
O O13 2 0.2040 0.3071 0.9441 1
O O14 2 0.2111 0.5791 0.7334 1
O O15 2 0.2387 0.9014 0.2660 1
O O16 2 0.2856 0.2100 0.4220 1
O O17 2 0.2982 0.6389 0.4687 1
O O18 2 0.3424 0.8231 0.7400 1
O O19 2 0.3767 0.1226 0.0847 1
O O20 2 0.3809 0.3521 0.6554 1
O O21 2 0.3823 0.5331 0.9302 1
O O22 2 0.4268 0.8672 0.4580 1
O O23 2 0.4411 0.0473 0.8116 1
O O24 2 0.4531 0.3922 0.3652 1
O O25 2 0.4577 0.6961 0.1699 1
]
|
0.815
|
0.597
|
0.2791
|
0.3318
|
MP
|
Nb3Se10Br3
|
data_[Nb12Se40Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Se 2.5500 1.1500 1.0133
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.0231]
_cell_length_b [19.5781]
_cell_length_c [12.9174]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.5788]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Nb3Se10Br3]
_chemical_formula_sum '[Nb12 Se40 Br12]'
_cell_volume [2011.3117]
_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 0.1781 0.6478 0.1647 1
Nb Nb1 4 0.2522 0.0001 0.2501 1
Nb Nb2 4 0.3380 0.1482 0.3317 1
Se Se3 4 0.0189 0.5880 0.3056 1
Se Se4 4 0.0325 0.0424 0.8628 1
Se Se5 4 0.0486 0.0863 0.3405 1
Se Se6 4 0.2786 0.0413 0.4490 1
Se Se7 4 0.2848 0.1093 0.1315 1
Se Se8 4 0.4163 0.5710 0.1134 1
Se Se9 4 0.4515 0.6080 0.2914 1
Se Se10 4 0.4636 0.5732 0.7625 1
Se Se11 2 0.0570 0.2500 0.8456 1
Se Se12 2 0.1085 0.2500 0.2814 1
Se Se13 2 0.1423 0.7500 0.3041 1
Se Se14 2 0.2362 0.2500 0.4549 1
Br Br15 4 0.0900 0.6457 0.9533 1
Br Br16 4 0.3878 0.6467 0.5184 1
Br Br17 2 0.3808 0.7500 0.1066 1
Br Br18 2 0.4748 0.7500 0.7405 1
]
|
1.247
|
0.0
|
0.3565
|
0.0
|
MP
|
ErCu(MoO4)2
|
data_[Er8Cu8Mo16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Cu 1.9000 1.3500 0.8200
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.6862]
_cell_length_b [9.9610]
_cell_length_c [13.7729]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [ErCu(MoO4)2]
_chemical_formula_sum '[Er8 Cu8 Mo16 O64]'
_cell_volume [1328.8777]
_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
[
Er Er0 8 0.0382 0.6165 0.6268 1
Cu Cu1 8 0.2343 0.5692 0.9812 1
Mo Mo2 8 0.0886 0.2149 0.5786 1
Mo Mo3 8 0.2320 0.1332 0.2908 1
O O4 8 0.0485 0.2037 0.7038 1
O O5 8 0.0568 0.6469 0.9846 1
O O6 8 0.0802 0.1045 0.0384 1
O O7 8 0.1138 0.0133 0.2426 1
O O8 8 0.1500 0.5303 0.3588 1
O O9 8 0.1513 0.2445 0.3792 1
O O10 8 0.1756 0.7116 0.1922 1
O O11 8 0.2426 0.1098 0.5579 1
]
|
1.414
|
0.054
|
0.3816
|
0.0577
|
MP
|
Sr2Si5N8
|
data_[Sr4Si10N16]
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 [Pmn2_1]
_cell_length_a [5.7489]
_cell_length_b [6.8810]
_cell_length_c [9.4048]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Sr2Si5N8]
_chemical_formula_sum '[Sr4 Si10 N16]'
_cell_volume [372.0412]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.8735 0.9998 1
Sr Sr1 2 0.0000 0.8841 0.3683 1
Si Si2 4 0.2483 0.3323 0.1829 1
Si Si3 2 0.0000 0.0549 0.6775 1
Si Si4 2 0.0000 0.4018 0.9019 1
Si Si5 2 0.0000 0.4198 0.4611 1
N N6 4 0.2478 0.9135 0.6718 1
N N7 4 0.2494 0.4438 0.0110 1
N N8 2 0.0000 0.1742 0.8384 1
N N9 2 0.0000 0.1903 0.5219 1
N N10 2 0.0000 0.4250 0.2718 1
N N11 2 0.0000 0.5863 0.7733 1
]
|
3.197
|
0.0
|
0.5634
|
0.0
|
MP
|
BaF2
|
data_[Ba4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.7996]
_cell_length_b [4.1105]
_cell_length_c [8.0456]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaF2]
_chemical_formula_sum '[Ba4 F8]'
_cell_volume [224.8686]
_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 0.2495 0.7500 0.8862 1
F F1 4 0.0276 0.2500 0.6673 1
F F2 4 0.1427 0.2500 0.0706 1
]
|
6.855
|
0.019
|
0.7529
|
0.0254
|
MP
|
In3SnI5
|
data_[In12Sn4I20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Sn 1.9600 1.4500 0.8300
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.0912]
_cell_length_b [9.0589]
_cell_length_c [17.7769]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.4845]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [In3SnI5]
_chemical_formula_sum '[In12 Sn4 I20]'
_cell_volume [1444.0195]
_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 0.1101 0.6040 0.7507 1
In In1 4 0.2201 0.5455 0.0278 1
In In2 4 0.3852 0.1783 0.2497 1
Sn Sn3 4 0.2963 0.5367 0.4141 1
I I4 4 0.0062 0.2096 0.1062 1
I I5 4 0.1318 0.2219 0.3867 1
I I6 4 0.2515 0.5374 0.2387 1
I I7 4 0.3853 0.6221 0.6037 1
I I8 4 0.4545 0.6491 0.8974 1
]
|
2.096
|
0.0
|
0.4656
|
0.0
|
MP
|
Mn(PO4)2
|
data_[Mn4P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.0125]
_cell_length_b [4.9148]
_cell_length_c [13.5467]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8857]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Mn(PO4)2]
_chemical_formula_sum '[Mn4 P8 O32]'
_cell_volume [577.1327]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.0000 0.0000 1
P P1 8 0.1305 0.4684 0.8900 1
O O2 8 0.0431 0.1997 0.8894 1
O O3 8 0.0861 0.4317 0.2697 1
O O4 8 0.0924 0.3171 0.4592 1
O O5 8 0.1971 0.9110 0.5933 1
]
|
1.154
|
0.222
|
0.3416
|
0.1684
|
MP
|
K5Fe2Te5
|
data_[K60Fe24Te60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Fe 1.8300 1.4000 0.8525
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [17.2291]
_cell_length_b [17.2291]
_cell_length_c [17.2291]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [K5Fe2Te5]
_chemical_formula_sum '[K60 Fe24 Te60]'
_cell_volume [5114.3280]
_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
[
K K0 24 0.1044 0.1125 0.3691 1
K K1 24 0.1144 0.1498 0.8466 1
K K2 8 0.1265 0.6265 0.8735 1
K K3 4 0.0000 0.0000 0.0000 1
Fe Fe4 24 0.0538 0.1574 0.1658 1
Te Te5 24 0.0111 0.2011 0.0269 1
Te Te6 24 0.0317 0.7391 0.2406 1
Te Te7 8 0.1973 0.1973 0.1973 1
Te Te8 4 0.0000 0.0000 0.5000 1
]
|
0.187
|
0.006
|
0.103
|
0.0101
|
MP
|
La2MgSe4
|
data_[La16Mg8Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Mg 1.3100 1.5000 0.8600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [12.1525]
_cell_length_b [12.1525]
_cell_length_c [12.1525]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [La2MgSe4]
_chemical_formula_sum '[La16 Mg8 Se32]'
_cell_volume [1794.7119]
_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
[
La La0 16 0.1250 0.1250 0.6250 1
Mg Mg1 8 0.0000 0.0000 0.0000 1
Se Se2 32 0.1232 0.1232 0.3768 1
]
|
1.329
|
0.088
|
0.3691
|
0.0842
|
MP
|
TeAs(SeF3)2
|
data_[Te16As16Se32F96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
As 2.1800 1.1500 0.6600
Se 2.5500 1.1500 1.0133
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [24.1991]
_cell_length_b [8.8037]
_cell_length_c [15.3317]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [TeAs(SeF3)2]
_chemical_formula_sum '[Te16 As16 Se32 F96]'
_cell_volume [3266.2965]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 4 0.0041 0.0560 0.8853 1
Te Te1 4 0.0630 0.8192 0.5226 1
Te Te2 4 0.1882 0.3207 0.5999 1
Te Te3 4 0.2483 0.9242 0.2463 1
As As4 4 0.0216 0.2475 0.6289 1
As As5 4 0.1136 0.7087 0.7947 1
As As6 4 0.1273 0.2692 0.3390 1
As As7 4 0.2319 0.7550 0.5016 1
Se Se8 4 0.0190 0.2761 0.1167 1
Se Se9 4 0.0407 0.6823 0.3805 1
Se Se10 4 0.0720 0.3723 0.0032 1
Se Se11 4 0.0991 0.1355 0.9497 1
Se Se12 4 0.1508 0.8698 0.1812 1
Se Se13 4 0.1737 0.6450 0.1091 1
Se Se14 4 0.2110 0.1584 0.7332 1
Se Se15 4 0.2282 0.7542 0.0009 1
F F16 4 0.0126 0.9107 0.1778 1
F F17 4 0.0144 0.7881 0.0305 1
F F18 4 0.0327 0.6319 0.1649 1
F F19 4 0.0489 0.6180 0.8050 1
F F20 4 0.0569 0.4016 0.5805 1
F F21 4 0.0580 0.2772 0.7281 1
F F22 4 0.0631 0.3364 0.3774 1
F F23 4 0.0762 0.1229 0.5944 1
F F24 4 0.0820 0.8568 0.7316 1
F F25 4 0.0923 0.1353 0.2711 1
F F26 4 0.0993 0.8149 0.8920 1
F F27 4 0.1267 0.4055 0.2537 1
F F28 4 0.1276 0.6070 0.6973 1
F F29 4 0.1292 0.1322 0.4237 1
F F30 4 0.1452 0.5620 0.8574 1
F F31 4 0.1628 0.3986 0.4081 1
F F32 4 0.1738 0.6344 0.5225 1
F F33 4 0.1781 0.8018 0.7867 1
F F34 4 0.1922 0.1990 0.2992 1
F F35 4 0.1944 0.8390 0.4133 1
F F36 4 0.2034 0.8917 0.5733 1
F F37 4 0.2109 0.3745 0.9796 1
F F38 4 0.2318 0.1668 0.0881 1
F F39 4 0.2409 0.1185 0.9276 1
]
|
1.712
|
0.065
|
0.4214
|
0.0667
|
MP
|
LiNbO3
|
data_[Li8Nb8O24]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2315]
_cell_length_b [5.5815]
_cell_length_c [17.4592]
_cell_angle_alpha [87.6480]
_cell_angle_beta [81.3992]
_cell_angle_gamma [62.1421]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiNbO3]
_chemical_formula_sum '[Li8 Nb8 O24]'
_cell_volume [445.4088]
_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 1 0.0822 0.0168 0.8193 1
Li Li1 1 0.1901 0.3159 0.3024 1
Li Li2 1 0.3362 0.3839 0.9417 1
Li Li3 1 0.4415 0.6911 0.4276 1
Li Li4 1 0.6872 0.5742 0.0520 1
Li Li5 1 0.6901 0.0652 0.5522 1
Li Li6 1 0.9412 0.9410 0.1770 1
Li Li7 1 0.9421 0.4411 0.6756 1
Nb Nb8 1 0.0213 0.9692 0.9962 1
Nb Nb9 1 0.0232 0.4571 0.4966 1
Nb Nb10 1 0.2712 0.3352 0.1224 1
Nb Nb11 1 0.2743 0.8316 0.6220 1
Nb Nb12 1 0.5215 0.2166 0.7451 1
Nb Nb13 1 0.5221 0.7082 0.2470 1
Nb Nb14 1 0.7611 0.6028 0.8684 1
Nb Nb15 1 0.7734 0.0822 0.3716 1
O O16 1 0.0473 0.1708 0.0948 1
O O17 1 0.0486 0.6699 0.5942 1
O O18 1 0.0619 0.9838 0.2815 1
O O19 1 0.0624 0.4593 0.7815 1
O O20 1 0.4214 0.6111 0.1566 1
O O21 1 0.4261 0.1058 0.6560 1
O O22 1 0.4343 0.7759 0.9695 1
O O23 1 0.4372 0.2943 0.4690 1
O O24 1 0.4921 0.4471 0.3158 1
O O25 1 0.4945 0.0740 0.1909 1
O O26 1 0.4968 0.9413 0.8138 1
O O27 1 0.5010 0.5633 0.6886 1
O O28 1 0.5484 0.9192 0.3444 1
O O29 1 0.5566 0.2382 0.0321 1
O O30 1 0.5623 0.7340 0.5314 1
O O31 1 0.5697 0.4013 0.8438 1
O O32 1 0.9226 0.3584 0.4063 1
O O33 1 0.9371 0.5476 0.2194 1
O O34 1 0.9373 0.0465 0.7186 1
O O35 1 0.9434 0.8420 0.9064 1
O O36 1 0.9910 0.3222 0.9393 1
O O37 1 0.9923 0.1972 0.5656 1
O O38 1 0.9933 0.6974 0.0640 1
O O39 1 0.9952 0.8226 0.4409 1
]
|
3.038
|
0.011
|
0.5512
|
0.0164
|
MP
|
TlCu2P2O7
|
data_[Tl8Cu16P16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.9877]
_cell_length_b [9.3905]
_cell_length_c [16.7062]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [TlCu2P2O7]
_chemical_formula_sum '[Tl8 Cu16 P16 O56]'
_cell_volume [1409.9912]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 8 0.2079 0.5015 0.8325 1
Cu Cu1 8 0.0465 0.7414 0.1824 1
Cu Cu2 8 0.2218 0.0211 0.5667 1
P P3 8 0.0747 0.2108 0.9823 1
P P4 8 0.0759 0.2148 0.1503 1
O O5 8 0.0123 0.6875 0.4332 1
O O6 8 0.0448 0.6799 0.5812 1
O O7 8 0.0461 0.6805 0.2876 1
O O8 8 0.1212 0.1275 0.6534 1
O O9 8 0.1273 0.1336 0.4795 1
O O10 8 0.2012 0.1009 0.9803 1
O O11 8 0.2083 0.1115 0.1533 1
]
|
0.015
|
0.004
|
0.0146
|
0.0073
|
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