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 | CsAs3O8 | data_[Cs4As12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.7105]
_cell_length_b [11.9538]
_cell_length_c [7.7767]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.7529]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CsAs3O8]
_chemical_formula_sum '[Cs4 As12 O32]'
_cell_volume [746.7333]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.4242 0.2500 1
As As1 8 0.1220 0.1731 0.9278 1
As As2 4 0.0000 0.0684 0.2500 1
O O3 8 0.1042 0.1753 0.6804 1
O O4 8 0.1132 0.1588 0.1710 1
O O5 8 0.1422 0.0100 0.9282 1
O O6 8 0.1498 0.3266 0.9708 1
] | 2.236 | 0.0 | 0.4801 | 0.0 |
MP | Li6(NiO2)11 | data_[Li6Ni11O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.4618]
_cell_length_b [7.6402]
_cell_length_c [7.7054]
_cell_angle_alpha [84.9040]
_cell_angle_beta [69.3148]
_cell_angle_gamma [65.8918]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li6(NiO2)11]
_chemical_formula_sum '[Li6 Ni11 O22]'
_cell_volume [374.3297]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0009 0.9969 0.9970 1
Li Li1 1 0.1844 0.4384 0.5616 1
Li Li2 1 0.3617 0.9084 0.0908 1
Li Li3 1 0.4524 0.6391 0.3693 1
Li Li4 1 0.6353 0.1064 0.8931 1
Li Li5 1 0.8193 0.5433 0.4563 1
Ni Ni6 1 0.0516 0.8581 0.6328 1
Ni Ni7 1 0.1351 0.5944 0.9151 1
Ni Ni8 1 0.2251 0.3191 0.1830 1
Ni Ni9 1 0.3184 0.0457 0.4555 1
Ni Ni10 1 0.4110 0.7743 0.7280 1
Ni Ni11 1 0.5003 0.4992 0.9986 1
Ni Ni12 1 0.5878 0.2281 0.2717 1
Ni Ni13 1 0.6852 0.9510 0.5427 1
Ni Ni14 1 0.7744 0.6813 0.8188 1
Ni Ni15 1 0.8633 0.4072 0.0876 1
Ni Ni16 1 0.9492 0.1402 0.3678 1
O O17 1 0.0796 0.2807 0.4294 1
O O18 1 0.0921 0.1844 0.1128 1
O O19 1 0.1727 0.9907 0.7161 1
O O20 1 0.2056 0.8964 0.3860 1
O O21 1 0.2729 0.7474 0.9759 1
O O22 1 0.2855 0.6431 0.6457 1
O O23 1 0.3540 0.4480 0.2626 1
O O24 1 0.3774 0.3566 0.9412 1
O O25 1 0.4392 0.1919 0.5149 1
O O26 1 0.4604 0.0960 0.1892 1
O O27 1 0.5448 0.9043 0.8025 1
O O28 1 0.5569 0.8098 0.4806 1
O O29 1 0.6318 0.6331 0.0674 1
O O30 1 0.6461 0.5545 0.7377 1
O O31 1 0.7048 0.3816 0.3333 1
O O32 1 0.7386 0.2606 0.0249 1
O O33 1 0.8187 0.0779 0.6154 1
O O34 1 0.8204 0.0113 0.2888 1
O O35 1 0.8936 0.8342 0.8782 1
O O36 1 0.9299 0.7052 0.5743 1
O O37 1 0.9855 0.5343 0.1755 1
O O38 1 0.9933 0.4557 0.8405 1
] | 0.336 | 0.038 | 0.1567 | 0.0438 |
MP | TmSeO3F | data_[Tm4Se4O12F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Se 2.5500 1.1500 1.0133
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 [6.5885]
_cell_length_b [6.9255]
_cell_length_c [7.1619]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.3204]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TmSeO3F]
_chemical_formula_sum '[Tm4 Se4 O12 F4]'
_cell_volume [323.3453]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 4 0.1381 0.6410 0.3247 1
Se Se1 4 0.3515 0.1196 0.2898 1
O O2 4 0.1721 0.5305 0.6473 1
O O3 4 0.1740 0.1923 0.7791 1
O O4 4 0.4818 0.6861 0.3611 1
F F5 4 0.1653 0.6204 0.0262 1
] | 4.301 | 0.0 | 0.6356 | 0.0 |
MP | Th(As3Os)4 | data_[Th2As24Os8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
As 2.1800 1.1500 0.6600
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [Im-3]
_cell_length_a [8.6347]
_cell_length_b [8.6347]
_cell_length_c [8.6347]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [204]
_chemical_formula_structural [Th(As3Os)4]
_chemical_formula_sum '[Th2 As24 Os8]'
_cell_volume [643.7931]
_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
[
Th Th0 2 0.0000 0.0000 0.0000 1
As As1 24 0.0000 0.3462 0.1492 1
Os Os2 8 0.2500 0.2500 0.2500 1
] | 0.466 | 0.0 | 0.1957 | 0.0 |
MP | Y2Zr8O19 | data_[Y2Zr8O19]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [3.6466]
_cell_length_b [3.6466]
_cell_length_c [25.7481]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Y2Zr8O19]
_chemical_formula_sum '[Y2 Zr8 O19]'
_cell_volume [342.3937]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 2 0.0000 0.5000 0.5565 1
Zr Zr1 2 0.0000 0.5000 0.1489 1
Zr Zr2 2 0.0000 0.5000 0.3472 1
Zr Zr3 2 0.0000 0.5000 0.7520 1
Zr Zr4 2 0.0000 0.5000 0.9503 1
O O5 2 0.0000 0.0000 0.0973 1
O O6 2 0.0000 0.0000 0.1947 1
O O7 2 0.0000 0.0000 0.2926 1
O O8 2 0.0000 0.0000 0.3908 1
O O9 2 0.5000 0.5000 0.1018 1
O O10 2 0.5000 0.5000 0.2026 1
O O11 2 0.5000 0.5000 0.3029 1
O O12 2 0.5000 0.5000 0.4023 1
O O13 1 0.0000 0.0000 0.0000 1
O O14 1 0.0000 0.0000 0.5000 1
O O15 1 0.5000 0.5000 0.0000 1
] | 2.279 | 0.11 | 0.4844 | 0.0999 |
MP | MnH8(NF3)2 | data_[Mn2H16N4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [5.9480]
_cell_length_b [5.9480]
_cell_length_c [9.5364]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [MnH8(NF3)2]
_chemical_formula_sum '[Mn2 H16 N4 F12]'
_cell_volume [292.1861]
_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 0.3333 0.6667 0.2508 1
H H1 6 0.0943 0.1886 0.5563 1
H H2 6 0.1451 0.5725 0.9123 1
H H3 2 0.0000 0.0000 0.2006 1
H H4 2 0.3333 0.6667 0.7680 1
N N5 2 0.0000 0.0000 0.0927 1
N N6 2 0.3333 0.6667 0.8759 1
F F7 6 0.0400 0.5200 0.1394 1
F F8 6 0.1856 0.3712 0.3622 1
] | 3.306 | 0.09 | 0.5714 | 0.0857 |
MP | Sr5V3BrO12 | data_[Sr10V6Br2O24]
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
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [10.4556]
_cell_length_b [10.4556]
_cell_length_c [7.3814]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Sr5V3BrO12]
_chemical_formula_sum '[Sr10 V6 Br2 O24]'
_cell_volume [698.8228]
_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 6 0.0006 0.7408 0.7500 1
Sr Sr1 4 0.3333 0.6667 0.4975 1
V V2 6 0.0345 0.4060 0.7500 1
Br Br3 2 0.0000 0.0000 0.0000 1
O O4 12 0.0969 0.3529 0.5628 1
O O5 6 0.1319 0.5997 0.7500 1
O O6 6 0.1568 0.6671 0.2500 1
] | 3.792 | 0.0 | 0.6047 | 0.0 |
MP | Li3Fe5(NiO6)2 | data_[Li6Fe10Ni4O24]
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
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [5.2206]
_cell_length_b [8.8181]
_cell_length_c [9.6991]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.6301]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li3Fe5(NiO6)2]
_chemical_formula_sum '[Li6 Fe10 Ni4 O24]'
_cell_volume [441.4444]
_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 0.2396 0.9098 0.7464 1
Li Li1 2 0.0000 0.0827 0.5000 1
Fe Fe2 4 0.2464 0.2501 0.7457 1
Fe Fe3 2 0.0000 0.4268 0.5000 1
Fe Fe4 2 0.0000 0.5799 0.0000 1
Fe Fe5 2 0.0000 0.9211 0.0000 1
Ni Ni6 2 0.0000 0.2447 0.0000 1
Ni Ni7 2 0.0000 0.7467 0.5000 1
O O8 4 0.0956 0.2740 0.3780 1
O O9 4 0.1021 0.7532 0.8781 1
O O10 4 0.1222 0.8942 0.3859 1
O O11 4 0.1288 0.5918 0.3920 1
O O12 4 0.1399 0.4081 0.8840 1
O O13 4 0.1512 0.0830 0.8801 1
] | 0.236 | 0.078 | 0.122 | 0.0768 |
MP | Rb4CO4 | data_[Rb8C2O8]
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 [Cm]
_cell_length_a [6.9554]
_cell_length_b [10.3695]
_cell_length_c [5.9065]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.4991]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Rb4CO4]
_chemical_formula_sum '[Rb8 C2 O8]'
_cell_volume [412.4311]
_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 4 0.0925 0.2412 0.1111 1
Rb Rb1 2 0.1113 0.0000 0.5546 1
Rb Rb2 2 0.1345 0.5000 0.7435 1
C C3 2 0.4453 0.0000 0.2472 1
O O4 4 0.4012 0.1128 0.3676 1
O O5 2 0.1543 0.5000 0.2484 1
O O6 2 0.3258 0.0000 0.0099 1
] | 1.118 | 0.223 | 0.3355 | 0.1689 |
MP | Co(IO3)2 | data_[Co2I4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [5.4569]
_cell_length_b [9.7311]
_cell_length_c [4.5839]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.5708]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Co(IO3)2]
_chemical_formula_sum '[Co2 I4 O12]'
_cell_volume [243.1699]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.4996 0.5000 0.9940 1
I I1 4 0.4910 0.1665 0.4991 1
O O2 4 0.1783 0.1747 0.7394 1
O O3 4 0.3348 0.3177 0.2580 1
O O4 2 0.1796 0.5000 0.7635 1
O O5 2 0.3126 0.0000 0.2496 1
] | 0.22 | 0.339 | 0.116 | 0.2274 |
MP | Na3NdV2O8 | data_[Na36Nd12V24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Nd 1.1400 1.8500 1.2765
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [29.5681]
_cell_length_b [5.6467]
_cell_length_c [14.3886]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3771]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Na3NdV2O8]
_chemical_formula_sum '[Na36 Nd12 V24 O96]'
_cell_volume [2401.6539]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0241 0.0108 0.0031 1
Na Na1 4 0.0610 0.4846 0.6216 1
Na Na2 4 0.1238 0.0497 0.8491 1
Na Na3 4 0.1798 0.4918 0.7673 1
Na Na4 4 0.2321 0.0551 0.1902 1
Na Na5 4 0.2997 0.4844 0.9088 1
Na Na6 4 0.3312 0.0091 0.0312 1
Na Na7 4 0.3997 0.4986 0.0863 1
Na Na8 4 0.4591 0.0190 0.9401 1
Nd Nd9 4 0.0007 0.0430 0.7490 1
Nd Nd10 4 0.1790 0.3966 0.5141 1
Nd Nd11 4 0.3549 0.0348 0.2813 1
V V12 4 0.0667 0.4703 0.3711 1
V V13 4 0.1206 0.0511 0.1168 1
V V14 4 0.2360 0.0464 0.9207 1
V V15 4 0.2893 0.4711 0.6607 1
V V16 4 0.4068 0.4865 0.8664 1
V V17 4 0.4480 0.0068 0.6607 1
O O18 4 0.0377 0.4334 0.9665 1
O O19 4 0.0504 0.3624 0.7745 1
O O20 4 0.0522 0.1684 0.3510 1
O O21 4 0.0642 0.0351 0.1476 1
O O22 4 0.1241 0.0799 0.5080 1
O O23 4 0.1247 0.4912 0.8894 1
O O24 4 0.1368 0.3523 0.1149 1
O O25 4 0.1552 0.1179 0.6890 1
O O26 4 0.2011 0.1359 0.3541 1
O O27 4 0.2203 0.3479 0.9140 1
O O28 4 0.2309 0.0688 0.5327 1
O O29 4 0.2314 0.4821 0.1406 1
O O30 4 0.2925 0.0269 0.8894 1
O O31 4 0.3005 0.1733 0.6882 1
O O32 4 0.3047 0.3581 0.2579 1
O O33 4 0.3201 0.4436 0.0665 1
O O34 4 0.3769 0.2809 0.4148 1
O O35 4 0.3827 0.2227 0.9041 1
O O36 4 0.3909 0.0096 0.6295 1
O O37 4 0.4049 0.4883 0.2475 1
O O38 4 0.4503 0.0368 0.2782 1
O O39 4 0.4640 0.4977 0.8990 1
O O40 4 0.4738 0.2740 0.6283 1
O O41 4 0.4765 0.2269 0.1082 1
] | 3.714 | 0.014 | 0.5996 | 0.0199 |
MP | Sr4PtO6 | data_[Sr24Pt6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [9.8635]
_cell_length_b [9.8635]
_cell_length_c [12.0200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Sr4PtO6]
_chemical_formula_sum '[Sr24 Pt6 O36]'
_cell_volume [1012.7385]
_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
[
Sr Sr0 18 0.0000 0.3682 0.7500 1
Sr Sr1 6 0.0000 0.0000 0.2500 1
Pt Pt2 6 0.0000 0.0000 0.0000 1
O O3 36 0.0282 0.1859 0.8996 1
] | 2.196 | 0.0 | 0.476 | 0.0 |
MP | PbF4 | data_[Pb2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.3718]
_cell_length_b [4.3718]
_cell_length_c [8.4730]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [PbF4]
_chemical_formula_sum '[Pb2 F8]'
_cell_volume [161.9372]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pb Pb0 2 0.0000 0.0000 0.0000 1
F F1 4 0.0000 0.0000 0.2357 1
F F2 4 0.0000 0.5000 0.0000 1
] | 1.902 | 0.0 | 0.4441 | 0.0 |
MP | K2MoAs2O9 | data_[K8Mo4As8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mo 2.1600 1.4500 0.7750
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6055]
_cell_length_b [14.2045]
_cell_length_c [9.7167]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.1016]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2MoAs2O9]
_chemical_formula_sum '[K8 Mo4 As8 O36]'
_cell_volume [942.6630]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0420 0.0893 0.8604 1
K K1 4 0.3337 0.5477 0.1248 1
Mo Mo2 4 0.4236 0.2167 0.6692 1
As As3 4 0.1304 0.1585 0.3044 1
As As4 4 0.2869 0.6655 0.4676 1
O O5 4 0.0679 0.0545 0.3507 1
O O6 4 0.0768 0.7267 0.3253 1
O O7 4 0.2049 0.2376 0.4581 1
O O8 4 0.2197 0.5636 0.5142 1
O O9 4 0.2892 0.1563 0.2230 1
O O10 4 0.2977 0.1403 0.7356 1
O O11 4 0.3584 0.7462 0.6186 1
O O12 4 0.4471 0.6605 0.3875 1
O O13 4 0.4497 0.6364 0.8906 1
] | 2.784 | 0.0 | 0.5306 | 0.0 |
MP | NaH8SNO6 | data_[Na4H32S4N4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.4182]
_cell_length_b [8.2098]
_cell_length_c [12.8856]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [NaH8SNO6]
_chemical_formula_sum '[Na4 H32 S4 N4 O24]'
_cell_volume [678.9648]
_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 0.0822 0.7660 0.0154 1
H H1 4 0.0056 0.2565 0.1565 1
H H2 4 0.1214 0.4068 0.6745 1
H H3 4 0.1326 0.8827 0.4218 1
H H4 4 0.1444 0.9080 0.2908 1
H H5 4 0.1572 0.5336 0.5880 1
H H6 4 0.2117 0.2174 0.3077 1
H H7 4 0.2280 0.6053 0.8450 1
H H8 4 0.2465 0.2596 0.8470 1
S S9 4 0.1253 0.9068 0.6265 1
N N10 4 0.1304 0.8235 0.3508 1
O O11 4 0.0774 0.4279 0.8158 1
O O12 4 0.1293 0.7440 0.5770 1
O O13 4 0.1439 0.0341 0.5447 1
O O14 4 0.1613 0.4148 0.6007 1
O O15 4 0.1971 0.0794 0.2021 1
O O16 4 0.1991 0.2939 0.3668 1
] | 5.153 | 0.005 | 0.6807 | 0.0088 |
MP | Re3Br10N | data_[Re12Br40N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.7733]
_cell_length_b [11.0090]
_cell_length_c [10.4207]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.6930]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Re3Br10N]
_chemical_formula_sum '[Re12 Br40 N4]'
_cell_volume [1692.9602]
_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
[
Re Re0 8 0.1984 0.3872 0.3705 1
Re Re1 4 0.2368 0.0000 0.8124 1
Br Br2 8 0.0454 0.3430 0.2899 1
Br Br3 8 0.1593 0.1613 0.4936 1
Br Br4 8 0.2366 0.2324 0.8131 1
Br Br5 4 0.0756 0.0000 0.7416 1
Br Br6 4 0.1291 0.5000 0.0362 1
Br Br7 4 0.1396 0.5000 0.5631 1
Br Br8 4 0.1559 0.0000 0.0401 1
N N9 4 0.0000 0.2086 0.0000 1
] | 0.058 | 0.088 | 0.0423 | 0.0842 |
MP | La5Ti2AgS5O7 | data_[La20Ti8Ag4S20O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ti 1.5400 1.4000 0.8517
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [19.6973]
_cell_length_b [3.9810]
_cell_length_c [18.4650]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [La5Ti2AgS5O7]
_chemical_formula_sum '[La20 Ti8 Ag4 S20 O28]'
_cell_volume [1447.9294]
_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 0.0119 0.7500 0.1230 1
La La1 4 0.0416 0.2500 0.3044 1
La La2 4 0.1070 0.7500 0.4992 1
La La3 4 0.1816 0.2500 0.9711 1
La La4 4 0.1909 0.7500 0.2140 1
Ti Ti5 4 0.1216 0.7500 0.8316 1
Ti Ti6 4 0.1974 0.2500 0.3876 1
Ag Ag7 4 0.1355 0.2500 0.6540 1
S S8 4 0.0244 0.2500 0.5896 1
S S9 4 0.0672 0.7500 0.9670 1
S S10 4 0.1290 0.2500 0.1199 1
S S11 4 0.1833 0.7500 0.7218 1
S S12 4 0.2203 0.2500 0.5428 1
O O13 4 0.0293 0.7500 0.8056 1
O O14 4 0.0726 0.7500 0.2466 1
O O15 4 0.1069 0.2500 0.4243 1
O O16 4 0.1183 0.2500 0.8465 1
O O17 4 0.1718 0.2500 0.2924 1
O O18 4 0.2004 0.7500 0.4032 1
O O19 4 0.2045 0.7500 0.8950 1
] | 1.507 | 0.0 | 0.3946 | 0.0 |
MP | NaV(PO4)2 | data_[Na4V4P8O32]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6357]
_cell_length_b [13.7247]
_cell_length_c [6.2543]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.4776]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaV(PO4)2]
_chemical_formula_sum '[Na4 V4 P8 O32]'
_cell_volume [648.2716]
_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 0.0830 0.2040 0.6546 1
V V1 4 0.2390 0.5762 0.2669 1
P P2 4 0.1712 0.5172 0.7532 1
P P3 4 0.3598 0.1313 0.0336 1
O O4 4 0.0294 0.0188 0.7411 1
O O5 4 0.1085 0.6701 0.1991 1
O O6 4 0.2177 0.5875 0.5800 1
O O7 4 0.2280 0.0903 0.2001 1
O O8 4 0.2722 0.5420 0.9777 1
O O9 4 0.2813 0.2281 0.9630 1
O O10 4 0.3648 0.0550 0.8585 1
O O11 4 0.4554 0.6408 0.3217 1
] | 1.82 | 0.037 | 0.4345 | 0.0429 |
MP | Pr(NO3)3 | data_[Pr16N48O144]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.4352]
_cell_length_b [16.9250]
_cell_length_c [12.9176]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0208]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Pr(NO3)3]
_chemical_formula_sum '[Pr16 N48 O144]'
_cell_volume [2836.9830]
_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
[
Pr Pr0 8 0.2284 0.0085 0.2577 1
Pr Pr1 4 0.0000 0.2799 0.2500 1
Pr Pr2 4 0.2500 0.2500 0.0000 1
N N3 8 0.0380 0.2168 0.0420 1
N N4 8 0.0651 0.4265 0.1399 1
N N5 8 0.1490 0.3933 0.8686 1
N N6 8 0.1533 0.0161 0.5213 1
N N7 8 0.1576 0.1607 0.7918 1
N N8 8 0.2051 0.1804 0.3232 1
O O9 8 0.0198 0.3937 0.3987 1
O O10 8 0.0466 0.2078 0.4360 1
O O11 8 0.0595 0.1887 0.9615 1
O O12 8 0.0951 0.0156 0.0730 1
O O13 8 0.0987 0.4836 0.0972 1
O O14 8 0.1022 0.3570 0.9256 1
O O15 8 0.1086 0.2582 0.1084 1
O O16 8 0.1089 0.4449 0.8016 1
O O17 8 0.1164 0.1195 0.7116 1
O O18 8 0.1228 0.3996 0.2302 1
O O19 8 0.1233 0.1441 0.2683 1
O O20 8 0.1299 0.0171 0.4207 1
O O21 8 0.1436 0.2333 0.7974 1
O O22 8 0.1993 0.2527 0.3415 1
O O23 8 0.2129 0.3586 0.6456 1
O O24 8 0.2191 0.1259 0.8734 1
O O25 8 0.2383 0.0459 0.5761 1
O O26 8 0.2458 0.3764 0.8791 1
] | 3.135 | 0.0 | 0.5587 | 0.0 |
MP | Rb2CaH8(N3O)4 | data_[Rb8Ca4H32N48O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ca 1.0000 1.8000 1.1400
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 [Ccce]
_cell_length_a [11.2311]
_cell_length_b [19.6167]
_cell_length_c [6.3267]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [68]
_chemical_formula_structural [Rb2CaH8(N3O)4]
_chemical_formula_sum '[Rb8 Ca4 H32 N48 O16]'
_cell_volume [1393.8833]
_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 8 0.0000 0.1686 0.5000 1
Ca Ca1 4 0.0000 0.0000 0.0000 1
H H2 16 0.1371 0.1354 0.9843 1
H H3 16 0.2029 0.0790 0.8523 1
N N4 16 0.1324 0.5353 0.1522 1
N N5 16 0.1680 0.2122 0.1496 1
N N6 8 0.1323 0.0000 0.5000 1
N N7 8 0.2500 0.2500 0.1485 1
O O8 16 0.1227 0.0954 0.8913 1
] | 4.351 | 0.128 | 0.6385 | 0.112 |
MP | K3AsSe3 | data_[K12As4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
As 2.1800 1.1500 0.6600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [9.9050]
_cell_length_b [9.9050]
_cell_length_c [9.9050]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [K3AsSe3]
_chemical_formula_sum '[K12 As4 Se12]'
_cell_volume [971.7720]
_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 0.0798 0.9202 0.4202 1
K K1 4 0.1837 0.6837 0.8163 1
K K2 4 0.1875 0.3125 0.6875 1
As As3 4 0.0222 0.0222 0.0222 1
Se Se4 12 0.0047 0.7888 0.0985 1
] | 2.125 | 0.0 | 0.4686 | 0.0 |
MP | CdI2 | data_[Cd8I16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [4.3326]
_cell_length_b [4.3326]
_cell_length_c [59.2657]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [CdI2]
_chemical_formula_sum '[Cd8 I16]'
_cell_volume [963.4335]
_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
[
Cd Cd0 2 0.3333 0.6667 0.0313 1
Cd Cd1 2 0.3333 0.6667 0.2813 1
Cd Cd2 2 0.3333 0.6667 0.4062 1
Cd Cd3 2 0.3333 0.6667 0.6563 1
I I4 2 0.0000 0.0000 0.0604 1
I I5 2 0.0000 0.0000 0.1854 1
I I6 2 0.0000 0.0000 0.3104 1
I I7 2 0.0000 0.0000 0.4354 1
I I8 2 0.3333 0.6667 0.1271 1
I I9 2 0.3333 0.6667 0.5021 1
I I10 2 0.3333 0.6667 0.7521 1
I I11 2 0.3333 0.6667 0.8771 1
] | 2.354 | 0.0 | 0.4918 | 0.0 |
MP | PrBrO | data_[Pr2Br2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.1005]
_cell_length_b [4.1005]
_cell_length_c [7.6677]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [PrBrO]
_chemical_formula_sum '[Pr2 Br2 O2]'
_cell_volume [128.9259]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 2 0.0000 0.5000 0.8452 1
Br Br1 2 0.0000 0.5000 0.3596 1
O O2 2 0.0000 0.0000 0.0000 1
] | 4.462 | 0.0 | 0.6447 | 0.0 |
MP | ZnH4(NO4)2 | data_[Zn2H8N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.7182]
_cell_length_b [6.2399]
_cell_length_c [8.6387]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3571]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnH4(NO4)2]
_chemical_formula_sum '[Zn2 H8 N4 O16]'
_cell_volume [308.2296]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.5000 0.0000 0.5000 1
H H1 4 0.0983 0.2206 0.5083 1
H H2 4 0.3016 0.1823 0.1112 1
N N3 4 0.2501 0.6590 0.3012 1
O O4 4 0.0713 0.5798 0.2439 1
O O5 4 0.2366 0.7267 0.9254 1
O O6 4 0.2680 0.2493 0.0104 1
O O7 4 0.4525 0.6310 0.2410 1
] | 3.333 | 0.005 | 0.5734 | 0.0088 |
MP | LaMoClO4 | data_[La8Mo8Cl8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Mo 2.1600 1.4500 0.7750
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [19.4233]
_cell_length_b [5.9032]
_cell_length_c [8.0767]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0026]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LaMoClO4]
_chemical_formula_sum '[La8 Mo8 Cl8 O32]'
_cell_volume [926.0649]
_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 4 0.1044 0.1994 0.1269 1
La La1 4 0.3954 0.7009 0.3777 1
Mo Mo2 4 0.1786 0.7480 0.4100 1
Mo Mo3 4 0.3212 0.2437 0.6590 1
Cl Cl4 4 0.0114 0.7398 0.6244 1
Cl Cl5 4 0.4885 0.2405 0.8730 1
O O6 4 0.1326 0.0203 0.3998 1
O O7 4 0.1350 0.0138 0.8473 1
O O8 4 0.1723 0.6858 0.6287 1
O O9 4 0.2313 0.2399 0.6205 1
O O10 4 0.2687 0.7333 0.8740 1
O O11 4 0.3271 0.1839 0.8782 1
O O12 4 0.3645 0.5207 0.6502 1
O O13 4 0.3676 0.5131 0.0970 1
] | 2.747 | 0.0 | 0.5275 | 0.0 |
MP | MgAlH5 | data_[Mg4Al4H20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [4.5077]
_cell_length_b [13.0120]
_cell_length_c [4.2732]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [MgAlH5]
_chemical_formula_sum '[Mg4 Al4 H20]'
_cell_volume [250.6421]
_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
[
Mg Mg0 4 0.0000 0.3207 0.2500 1
Al Al1 4 0.0000 0.0909 0.2500 1
H H2 8 0.1555 0.1947 0.4705 1
H H3 8 0.1909 0.5921 0.4704 1
H H4 4 0.1644 0.0000 0.5000 1
] | 3.421 | 0.017 | 0.5797 | 0.0232 |
MP | Ba5Tm8Ni4O21 | data_[Ba10Tm16Ni8O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Tm 1.2500 1.7500 1.0950
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [13.6624]
_cell_length_b [13.6624]
_cell_length_c [5.6850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Ba5Tm8Ni4O21]
_chemical_formula_sum '[Ba10 Tm16 Ni8 O42]'
_cell_volume [1061.1705]
_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 8 0.0386 0.6384 0.5000 1
Ba Ba1 2 0.0000 0.0000 0.0000 1
Tm Tm2 8 0.0890 0.1425 0.5000 1
Tm Tm3 8 0.1670 0.7498 0.0000 1
Ni Ni4 8 0.0407 0.2430 0.0000 1
O O5 16 0.0483 0.8220 0.2512 1
O O6 16 0.1479 0.2568 0.2477 1
O O7 8 0.0399 0.6331 0.0000 1
O O8 2 0.0000 0.0000 0.5000 1
] | 2.399 | 0.0 | 0.4961 | 0.0 |
MP | Rb2Sr(PO3)4 | data_[Rb4Sr2P8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sr 0.9500 2.0000 1.3200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [7.6770]
_cell_length_b [7.6770]
_cell_length_c [10.4447]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Rb2Sr(PO3)4]
_chemical_formula_sum '[Rb4 Sr2 P8 O24]'
_cell_volume [615.5784]
_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 4 0.0000 0.5000 0.5773 1
Sr Sr1 2 0.0000 0.0000 0.0000 1
P P2 8 0.1547 0.2845 0.2820 1
O O3 8 0.0521 0.6919 0.3142 1
O O4 8 0.1223 0.8161 0.7949 1
O O5 8 0.1883 0.7459 0.0919 1
] | 5.437 | 0.0 | 0.6942 | 0.0 |
MP | NaBH4 | data_[Na4B4H16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.0628]
_cell_length_b [6.0628]
_cell_length_c [6.0628]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [NaBH4]
_chemical_formula_sum '[Na4 B4 H16]'
_cell_volume [222.8490]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.0000 1
B B1 4 0.0000 0.0000 0.5000 1
H H2 16 0.1169 0.3831 0.1169 1
] | 6.587 | 0.017 | 0.7428 | 0.0232 |
MP | BaSiO3 | data_[Ba12Si12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.1202]
_cell_length_b [7.5966]
_cell_length_c [11.4782]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.8022]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaSiO3]
_chemical_formula_sum '[Ba12 Si12 O36]'
_cell_volume [1062.1927]
_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
[
Ba Ba0 8 0.0878 0.2378 0.4990 1
Ba Ba1 4 0.2500 0.2500 0.0000 1
Si Si2 8 0.1187 0.4630 0.2464 1
Si Si3 4 0.0000 0.1793 0.7500 1
O O4 8 0.0445 0.0763 0.8824 1
O O5 8 0.1013 0.3158 0.7483 1
O O6 8 0.1248 0.4127 0.1128 1
O O7 8 0.2146 0.4116 0.3782 1
O O8 4 0.0000 0.3794 0.2500 1
] | 4.671 | 0.0 | 0.6561 | 0.0 |
MP | Mg3Cu9(SiO3)16 | data_[Mg3Cu9Si16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.2024]
_cell_length_b [8.2322]
_cell_length_c [14.2233]
_cell_angle_alpha [78.4990]
_cell_angle_beta [74.1410]
_cell_angle_gamma [72.1640]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mg3Cu9(SiO3)16]
_chemical_formula_sum '[Mg3 Cu9 Si16 O48]'
_cell_volume [872.4028]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.7506 0.7478 1
Mg Mg1 1 0.5000 0.0000 0.5000 1
Si Si2 2 0.0842 0.1967 0.5021 1
Si Si3 2 0.0847 0.6969 0.0018 1
Si Si4 2 0.1448 0.3341 0.7858 1
Si Si5 2 0.1453 0.8331 0.2859 1
Cu Cu6 2 0.2417 0.9670 0.7180 1
Cu Cu7 2 0.2418 0.4661 0.2198 1
Cu Cu8 2 0.2578 0.7828 0.5318 1
Cu Cu9 2 0.2588 0.2825 0.0313 1
Si Si10 2 0.3545 0.9149 0.9636 1
Si Si11 2 0.3548 0.4168 0.4652 1
Si Si12 2 0.4156 0.0541 0.2484 1
Si Si13 2 0.4158 0.5537 0.7452 1
Cu Cu14 1 0.5000 0.5000 0.0000 1
O O15 2 0.0003 0.9935 0.7516 1
O O16 2 0.0004 0.4932 0.2512 1
O O17 2 0.0152 0.8199 0.5807 1
O O18 2 0.0162 0.3212 0.0797 1
O O19 2 0.0689 0.2543 0.8992 1
O O20 2 0.0700 0.7531 0.3992 1
O O21 2 0.1900 0.8446 0.9594 1
O O22 2 0.1916 0.3436 0.4600 1
O O23 2 0.2088 0.1981 0.7060 1
O O24 2 0.2096 0.6977 0.2059 1
O O25 2 0.2387 0.0190 0.5247 1
O O26 2 0.2427 0.5187 0.0239 1
O O27 2 0.2603 0.7313 0.7233 1
O O28 2 0.2604 0.2307 0.2254 1
O O29 2 0.2896 0.5514 0.5460 1
O O30 2 0.2959 0.0498 0.0437 1
O O31 2 0.3089 0.4067 0.7899 1
O O32 2 0.3089 0.9067 0.2900 1
O O33 2 0.4310 0.5000 0.3533 1
O O34 2 0.4310 0.9949 0.8509 1
O O35 2 0.4830 0.4234 0.1754 1
O O36 2 0.4842 0.9303 0.6690 1
O O37 2 0.4992 0.7566 0.4982 1
O O38 2 0.4994 0.7381 0.0025 1
] | 0.215 | 0.078 | 0.114 | 0.0768 |
MP | Fe4O5F3 | data_[Fe8O10F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [P1]
_cell_length_a [4.7405]
_cell_length_b [6.0719]
_cell_length_c [9.4625]
_cell_angle_alpha [89.7941]
_cell_angle_beta [87.7036]
_cell_angle_gamma [89.7954]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Fe4O5F3]
_chemical_formula_sum '[Fe8 O10 F6]'
_cell_volume [272.1455]
_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 1 0.0071 0.4977 0.0071 1
Fe Fe1 1 0.0392 0.0017 0.9914 1
Fe Fe2 1 0.4905 0.2494 0.7452 1
Fe Fe3 1 0.4943 0.2502 0.2462 1
Fe Fe4 1 0.5179 0.7511 0.2621 1
Fe Fe5 1 0.5445 0.7496 0.7677 1
Fe Fe6 1 0.9412 0.4982 0.4980 1
Fe Fe7 1 0.9750 0.0016 0.4834 1
O O8 1 0.2001 0.2494 0.0927 1
O O9 1 0.3021 0.0018 0.3423 1
O O10 1 0.3171 0.4969 0.8515 1
O O11 1 0.3258 0.0009 0.8439 1
O O12 1 0.6744 0.4960 0.6574 1
O O13 1 0.6883 0.0049 0.6526 1
O O14 1 0.6988 0.5019 0.1547 1
O O15 1 0.7826 0.2526 0.3998 1
O O16 1 0.7884 0.7491 0.4043 1
O O17 1 0.8419 0.7500 0.9114 1
F F18 1 0.1686 0.7448 0.5904 1
F F19 1 0.1770 0.2544 0.5952 1
F F20 1 0.2164 0.7523 0.1056 1
F F21 1 0.2823 0.5005 0.3495 1
F F22 1 0.7136 0.9982 0.1465 1
F F23 1 0.8126 0.2470 0.9012 1
] | 0.019 | 0.117 | 0.0176 | 0.1046 |
MP | CsMg6BO7 | data_[Cs1Mg6B1O7]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [4.8762]
_cell_length_b [4.8762]
_cell_length_c [7.9311]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [CsMg6BO7]
_chemical_formula_sum '[Cs1 Mg6 B1 O7]'
_cell_volume [188.5807]
_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
[
Cs Cs0 1 0.0000 0.0000 0.0779 1
Mg Mg1 2 0.0000 0.5000 0.2644 1
Mg Mg2 2 0.0000 0.5000 0.7413 1
Mg Mg3 1 0.5000 0.5000 0.5004 1
Mg Mg4 1 0.5000 0.5000 0.9935 1
B B5 1 0.0000 0.0000 0.5090 1
O O6 2 0.0000 0.5000 0.5002 1
O O7 2 0.0000 0.5000 0.9920 1
O O8 1 0.0000 0.0000 0.6797 1
O O9 1 0.5000 0.5000 0.2455 1
O O10 1 0.5000 0.5000 0.7481 1
] | 0.952 | 0.746 | 0.306 | 0.3815 |
MP | Zn3Fe9(PO4)8 | data_[Zn3Fe9P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
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 [6.1280]
_cell_length_b [9.6599]
_cell_length_c [10.5707]
_cell_angle_alpha [89.7468]
_cell_angle_beta [89.8159]
_cell_angle_gamma [89.8126]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Zn3Fe9(PO4)8]
_chemical_formula_sum '[Zn3 Fe9 P8 O32]'
_cell_volume [625.7300]
_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
[
Zn Zn0 2 0.0003 0.7500 0.5000 1
Zn Zn1 1 0.0000 0.0000 0.0000 1
Fe Fe2 2 0.2635 0.2580 0.7827 1
Fe Fe3 2 0.2639 0.9902 0.2829 1
Fe Fe4 2 0.2644 0.4911 0.2827 1
Fe Fe5 2 0.2647 0.7593 0.7826 1
Fe Fe6 1 0.0000 0.5000 0.0000 1
P P7 2 0.2376 0.5351 0.5997 1
P P8 2 0.2378 0.0349 0.5992 1
P P9 2 0.2381 0.2141 0.0997 1
P P10 2 0.2383 0.7157 0.0999 1
O O11 2 0.0279 0.6095 0.6595 1
O O12 2 0.0286 0.1097 0.6591 1
O O13 2 0.0289 0.1400 0.1598 1
O O14 2 0.0296 0.6421 0.1602 1
O O15 2 0.2216 0.3735 0.1042 1
O O16 2 0.2223 0.8756 0.1047 1
O O17 2 0.2225 0.8755 0.6046 1
O O18 2 0.2230 0.3754 0.6049 1
O O19 2 0.2451 0.5927 0.4623 1
O O20 2 0.2453 0.0927 0.4619 1
O O21 2 0.2459 0.1577 0.9623 1
O O22 2 0.2464 0.6596 0.9628 1
O O23 2 0.4271 0.5902 0.6819 1
O O24 2 0.4276 0.0901 0.6812 1
O O25 2 0.4280 0.1590 0.1821 1
O O26 2 0.4282 0.6596 0.1820 1
] | 3.316 | 0.012 | 0.5722 | 0.0176 |
MP | CdPt(CN)6 | data_[Cd4Pt4C24N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Pt 2.2800 1.3500 0.8050
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.0696]
_cell_length_b [11.0696]
_cell_length_c [11.0696]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CdPt(CN)6]
_chemical_formula_sum '[Cd4 Pt4 C24 N24]'
_cell_volume [1356.4081]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.0000 0.0000 0.0000 1
Pt Pt1 4 0.0000 0.0000 0.5000 1
C C2 24 0.0000 0.0000 0.3179 1
N N3 24 0.0000 0.0000 0.2129 1
] | 5.38 | 0.235 | 0.6915 | 0.1754 |
MP | LiBH4 | data_[Li4B4H16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.7106]
_cell_length_b [5.7106]
_cell_length_c [5.7106]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [LiBH4]
_chemical_formula_sum '[Li4 B4 H16]'
_cell_volume [186.2318]
_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 0.0000 1
B B1 4 0.0000 0.0000 0.5000 1
H H2 16 0.1232 0.1232 0.3768 1
] | 0.0 | 0.067 | 0.0 | 0.0682 |
MP | LiMnPO4 | data_[Li18Mn18P18O72]
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 [P6_3]
_cell_length_a [15.4188]
_cell_length_b [15.4188]
_cell_length_c [7.8515]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [LiMnPO4]
_chemical_formula_sum '[Li18 Mn18 P18 O72]'
_cell_volume [1616.5192]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 6 0.0046 0.6870 0.4931 1
Li Li1 6 0.0068 0.3480 0.5774 1
Li Li2 2 0.0000 0.0000 0.3724 1
Li Li3 2 0.3333 0.6667 0.1973 1
Li Li4 2 0.3333 0.6667 0.7031 1
Mn Mn5 6 0.0939 0.8709 0.7958 1
Mn Mn6 6 0.1063 0.5763 0.7639 1
Mn Mn7 6 0.1982 0.4462 0.2752 1
P P8 6 0.0947 0.8693 0.2051 1
P P9 6 0.1065 0.5794 0.3602 1
P P10 6 0.1980 0.4441 0.8618 1
O O11 6 0.0194 0.5641 0.2405 1
O O12 6 0.0213 0.8960 0.2973 1
O O13 6 0.0326 0.2267 0.1605 1
O O14 6 0.0443 0.8106 0.0394 1
O O15 6 0.0965 0.4757 0.4016 1
O O16 6 0.1000 0.6313 0.5260 1
O O17 6 0.1158 0.8014 0.3253 1
O O18 6 0.1247 0.3522 0.7500 1
O O19 6 0.1425 0.4389 0.0298 1
O O20 6 0.1462 0.7039 0.8998 1
O O21 6 0.2090 0.6488 0.2730 1
O O22 6 0.2232 0.5426 0.7641 1
] | 3.337 | 0.059 | 0.5737 | 0.0618 |
MP | Lu2Se3 | data_[Lu32Se48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [8.0785]
_cell_length_b [11.3194]
_cell_length_c [24.1096]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Lu2Se3]
_chemical_formula_sum '[Lu32 Se48]'
_cell_volume [2204.6714]
_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
[
Lu Lu0 16 0.0000 0.0000 0.0839 1
Lu Lu1 16 0.0000 0.0000 0.2528 1
Se Se2 32 0.0067 0.2484 0.0813 1
Se Se3 16 0.0051 0.2500 0.2500 1
] | 1.336 | 0.0 | 0.3701 | 0.0 |
MP | V2Pb2O7 | data_[V8Pb8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2446]
_cell_length_b [7.3622]
_cell_length_c [13.7579]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3368]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [V2Pb2O7]
_chemical_formula_sum '[V8 Pb8 O28]'
_cell_volume [700.4610]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.2064 0.5665 0.3888 1
V V1 4 0.3850 0.6751 0.0846 1
Pb Pb2 4 0.0487 0.1037 0.3695 1
Pb Pb3 4 0.3253 0.1681 0.1564 1
O O4 4 0.0039 0.1927 0.1657 1
O O5 4 0.1574 0.1158 0.9569 1
O O6 4 0.2196 0.0038 0.5494 1
O O7 4 0.2824 0.0088 0.7913 1
O O8 4 0.2884 0.6761 0.6519 1
O O9 4 0.3923 0.0954 0.3429 1
O O10 4 0.3986 0.7097 0.4697 1
] | 2.926 | 0.0 | 0.5423 | 0.0 |
MP | Li2Cu3(CO3)3 | data_[Li12Cu18C18O54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.2777]
_cell_length_b [14.1927]
_cell_length_c [14.2420]
_cell_angle_alpha [119.8121]
_cell_angle_beta [90.5242]
_cell_angle_gamma [90.0314]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2Cu3(CO3)3]
_chemical_formula_sum '[Li12 Cu18 C18 O54]'
_cell_volume [1100.9280]
_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 1 0.2276 0.4464 0.8812 1
Li Li1 1 0.2436 0.4536 0.2533 1
Li Li2 1 0.2462 0.0939 0.8815 1
Li Li3 1 0.2518 0.7975 0.5448 1
Li Li4 1 0.2559 0.1194 0.2158 1
Li Li5 1 0.7278 0.4460 0.8809 1
Li Li6 1 0.7435 0.4366 0.5537 1
Li Li7 1 0.7438 0.4540 0.2540 1
Li Li8 1 0.7459 0.0934 0.8808 1
Li Li9 1 0.7513 0.7497 0.2032 1
Li Li10 1 0.7522 0.7989 0.5451 1
Li Li11 1 0.7555 0.7852 0.9036 1
Cu Cu12 1 0.0018 0.5670 0.4684 1
Cu Cu13 1 0.0094 0.8908 0.1175 1
Cu Cu14 1 0.0139 0.8807 0.7768 1
Cu Cu15 1 0.0201 0.5554 0.7622 1
Cu Cu16 1 0.0224 0.9041 0.4307 1
Cu Cu17 1 0.0309 0.2094 0.4479 1
Cu Cu18 1 0.4681 0.2267 0.7738 1
Cu Cu19 1 0.4779 0.5399 0.1050 1
Cu Cu20 1 0.4783 0.5677 0.4681 1
Cu Cu21 1 0.4899 0.5562 0.7627 1
Cu Cu22 1 0.4959 0.8808 0.7761 1
Cu Cu23 1 0.4964 0.2257 0.1125 1
Cu Cu24 1 0.5052 0.8921 0.1174 1
Cu Cu25 1 0.5107 0.9047 0.4311 1
Cu Cu26 1 0.5350 0.2064 0.4460 1
Cu Cu27 1 0.9716 0.2265 0.7741 1
Cu Cu28 1 0.9874 0.2250 0.1119 1
Cu Cu29 1 0.9895 0.5385 0.1050 1
C C30 1 0.0005 0.3348 0.3442 1
C C31 1 0.0018 0.0001 0.0004 1
C C32 1 0.0033 0.0042 0.6636 1
C C33 1 0.2354 0.3319 0.0096 1
C C34 1 0.2517 0.6802 0.6674 1
C C35 1 0.2633 0.9938 0.3223 1
C C36 1 0.5025 0.3354 0.3447 1
C C37 1 0.5027 1.0000 0.0002 1
C C38 1 0.5033 0.0045 0.6639 1
C C39 1 0.5036 0.3340 0.6654 1
C C40 1 0.5039 0.6681 0.3343 1
C C41 1 0.5043 0.6578 0.9888 1
C C42 1 0.7350 0.3323 0.0102 1
C C43 1 0.7519 0.6796 0.6673 1
C C44 1 0.7641 0.9887 0.3198 1
C C45 1 0.9868 0.6568 0.9886 1
C C46 1 0.9939 0.6680 0.3344 1
C C47 1 0.9949 0.3340 0.6656 1
O O48 1 0.0001 0.7559 0.4296 1
O O49 1 0.0065 0.6724 0.9069 1
O O50 1 0.0176 0.9064 0.6511 1
O O51 1 0.0181 0.0198 0.5838 1
O O52 1 0.0212 0.0802 0.0976 1
O O53 1 0.0222 0.2351 0.5943 1
O O54 1 0.0455 0.2394 0.3288 1
O O55 1 0.2290 0.3308 0.9191 1
O O56 1 0.2374 0.4250 0.1015 1
O O57 1 0.2397 0.2409 0.0118 1
O O58 1 0.2479 0.6738 0.5708 1
O O59 1 0.2526 0.5937 0.6735 1
O O60 1 0.2541 0.7762 0.7529 1
O O61 1 0.2553 0.9827 0.2240 1
O O62 1 0.2589 0.9068 0.3312 1
O O63 1 0.2762 0.0886 0.4055 1
O O64 1 0.4695 0.3590 0.7668 1
O O65 1 0.4742 0.0867 0.7632 1
O O66 1 0.4791 0.0794 0.0971 1
O O67 1 0.4812 0.3517 0.2617 1
O O68 1 0.4816 0.5586 0.9733 1
O O69 1 0.4925 0.5728 0.3278 1
O O70 1 0.5004 0.7558 0.4294 1
O O71 1 0.5019 0.7398 0.0857 1
O O72 1 0.5032 0.0193 0.9187 1
O O73 1 0.5116 0.2374 0.3278 1
O O74 1 0.5149 0.4186 0.4410 1
O O75 1 0.5164 0.4113 0.6429 1
O O76 1 0.5171 0.0201 0.5842 1
O O77 1 0.5184 0.9067 0.6514 1
O O78 1 0.5197 0.6746 0.2481 1
O O79 1 0.5251 0.9018 0.9814 1
O O80 1 0.5255 0.2347 0.5938 1
O O81 1 0.5342 0.6721 0.9068 1
O O82 1 0.7281 0.3303 0.9193 1
O O83 1 0.7373 0.4245 0.1018 1
O O84 1 0.7399 0.2405 0.0123 1
O O85 1 0.7499 0.6780 0.5745 1
O O86 1 0.7511 0.5907 0.6699 1
O O87 1 0.7549 0.7729 0.7579 1
O O88 1 0.7561 0.9746 0.2217 1
O O89 1 0.7592 0.9005 0.3301 1
O O90 1 0.7774 0.0825 0.4037 1
O O91 1 0.9630 0.7388 0.0844 1
O O92 1 0.9666 0.4158 0.4397 1
O O93 1 0.9737 0.0864 0.7628 1
O O94 1 0.9741 0.3592 0.7679 1
O O95 1 0.9832 0.6748 0.2482 1
O O96 1 0.9870 0.5576 0.9740 1
O O97 1 0.9875 0.4104 0.6415 1
O O98 1 0.9897 0.3510 0.2609 1
O O99 1 0.9915 0.9015 0.9814 1
O O100 1 0.9932 0.0192 0.9187 1
O O101 1 0.9976 0.5727 0.3281 1
] | 0.008 | 0.071 | 0.0088 | 0.0714 |
MP | Rb3SbO3 | data_[Rb12Sb4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [8.8622]
_cell_length_b [8.8622]
_cell_length_c [8.8622]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Rb3SbO3]
_chemical_formula_sum '[Rb12 Sb4 O12]'
_cell_volume [696.0136]
_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 0.0249 0.0249 0.0249 1
Rb Rb1 4 0.2123 0.2877 0.7123 1
Rb Rb2 4 0.2181 0.7181 0.7819 1
Sb Sb3 4 0.0104 0.9896 0.4896 1
O O4 12 0.0046 0.2065 0.4430 1
] | 3.2 | 0.0 | 0.5636 | 0.0 |
MP | Ag13As3(IO3)4 | data_[Ag26As6I8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
As 2.1800 1.1500 0.6600
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.4452]
_cell_length_b [7.1404]
_cell_length_c [18.1107]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4510]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ag13As3(IO3)4]
_chemical_formula_sum '[Ag26 As6 I8 O24]'
_cell_volume [1221.3873]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.0241 0.0389 0.2443 1
Ag Ag1 4 0.2313 0.5145 0.4765 1
Ag Ag2 4 0.2733 0.5038 0.9315 1
Ag Ag3 4 0.3714 0.5124 0.1536 1
Ag Ag4 4 0.3936 0.0406 0.6663 1
Ag Ag5 2 0.0480 0.7500 0.6195 1
Ag Ag6 2 0.0873 0.2500 0.0900 1
Ag Ag7 2 0.2946 0.7500 0.3339 1
As As8 2 0.0620 0.2500 0.6056 1
As As9 2 0.0694 0.7500 0.0728 1
As As10 2 0.3131 0.2500 0.3217 1
I I11 2 0.2136 0.7500 0.7812 1
I I12 2 0.4009 0.2500 0.8064 1
I I13 2 0.4618 0.2500 0.0468 1
I I14 2 0.4728 0.7500 0.4574 1
O O15 4 0.1270 0.5556 0.1223 1
O O16 4 0.1680 0.0496 0.6034 1
O O17 4 0.2707 0.0500 0.2711 1
O O18 2 0.0353 0.7500 0.3131 1
O O19 2 0.0475 0.7500 0.4713 1
O O20 2 0.1132 0.2500 0.9376 1
O O21 2 0.1410 0.7500 0.9849 1
O O22 2 0.2081 0.2500 0.4004 1
O O23 2 0.4911 0.2500 0.3429 1
] | 0.333 | 0.007 | 0.1557 | 0.0115 |
MP | Ba3UIn2O9 | data_[Ba12U4In8O36]
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
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [6.0849]
_cell_length_b [8.6290]
_cell_length_c [18.3234]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ba3UIn2O9]
_chemical_formula_sum '[Ba12 U4 In8 O36]'
_cell_volume [962.0956]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.0000 0.2373 0.1564 1
Ba Ba1 4 0.0000 0.2722 0.5000 1
U U2 4 0.0000 0.0000 0.3319 1
In In3 4 0.0000 0.5000 0.3333 1
In In4 2 0.0000 0.0000 0.0000 1
In In5 2 0.0000 0.5000 0.0000 1
O O6 8 0.0000 0.2422 0.3316 1
O O7 8 0.2426 0.0000 0.4123 1
O O8 8 0.2436 0.0000 0.2516 1
O O9 8 0.2492 0.0000 0.9147 1
O O10 4 0.0000 0.2555 0.0000 1
] | 1.556 | 0.0 | 0.4012 | 0.0 |
MP | Na3VP3NO9 | data_[Na12V4P12N4O36]
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
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [9.5726]
_cell_length_b [9.5726]
_cell_length_c [9.5726]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Na3VP3NO9]
_chemical_formula_sum '[Na12 V4 P12 N4 O36]'
_cell_volume [877.1686]
_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 0.0124 0.0124 0.0124 1
Na Na1 4 0.1074 0.6074 0.8926 1
Na Na2 4 0.1988 0.3012 0.6988 1
V V3 4 0.0803 0.9197 0.4197 1
P P4 12 0.0850 0.2449 0.3322 1
N N5 4 0.1971 0.1971 0.1971 1
O O6 12 0.0051 0.1115 0.3729 1
O O7 12 0.0223 0.8492 0.2283 1
O O8 12 0.0498 0.8322 0.8092 1
] | 0.0 | 0.039 | 0.0 | 0.0447 |
MP | CaHgPd2 | data_[Ca2Hg2Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Hg 2.0000 1.5000 1.2450
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.4300]
_cell_length_b [12.1639]
_cell_length_c [17.1971]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [CaHgPd2]
_chemical_formula_sum '[Ca2 Hg2 Pd4]'
_cell_volume [2181.7845]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.0000 0.0000 1
Hg Hg1 2 0.0000 0.5000 0.5000 1
Pd Pd2 4 0.2393 0.0000 0.0000 1
] | 0.291 | 1.53 | 0.1417 | 0.5737 |
MP | NaSnPCO7 | data_[Na2Sn2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sn 1.9600 1.4500 0.8300
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 [5.3319]
_cell_length_b [6.5878]
_cell_length_c [8.7925]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.7405]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NaSnPCO7]
_chemical_formula_sum '[Na2 Sn2 P2 C2 O14]'
_cell_volume [308.7002]
_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 0.2293 0.2500 0.0855 1
Sn Sn1 2 0.2196 0.7500 0.3322 1
P P2 2 0.2754 0.2500 0.4305 1
C C3 2 0.2972 0.7500 0.0463 1
O O4 4 0.2118 0.0662 0.3259 1
O O5 2 0.0677 0.7500 0.1061 1
O O6 2 0.1276 0.2500 0.5782 1
O O7 2 0.3328 0.7500 0.9076 1
O O8 2 0.4406 0.7500 0.5251 1
O O9 2 0.4796 0.7500 0.1539 1
] | 3.292 | 0.025 | 0.5704 | 0.0315 |
MP | CsLi2BS3 | data_[Cs4Li8B4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.1140]
_cell_length_b [8.0845]
_cell_length_c [8.1265]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsLi2BS3]
_chemical_formula_sum '[Cs4 Li8 B4 S12]'
_cell_volume [664.4755]
_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 0.0062 0.7500 0.5604 1
Li Li1 8 0.1318 0.5385 0.0362 1
B B2 4 0.1671 0.2500 0.8453 1
S S3 8 0.2276 0.0503 0.7741 1
S S4 4 0.0409 0.2500 0.0103 1
] | 3.196 | 0.0 | 0.5633 | 0.0 |
MP | AlCdSbTe | data_[Al3Cd3Sb3Te3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Cd 1.6900 1.5500 1.0900
Sb 2.0500 1.4500 0.8300
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.5177]
_cell_length_b [4.5177]
_cell_length_c [22.4150]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [AlCdSbTe]
_chemical_formula_sum '[Al3 Cd3 Sb3 Te3]'
_cell_volume [396.1979]
_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
[
Al Al0 3 0.0000 0.0000 0.4987 1
Cd Cd1 3 0.0000 0.0000 0.0039 1
Sb Sb2 3 0.0000 0.0000 0.1293 1
Te Te3 3 0.0000 0.0000 0.6182 1
] | 0.779 | 0.022 | 0.2715 | 0.0285 |
MP | K6Na3Ti2Al2Si8Cl3O26 | data_[K6Na3Ti2Al2Si8Cl3O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.2482]
_cell_length_b [9.7791]
_cell_length_c [9.7790]
_cell_angle_alpha [115.1039]
_cell_angle_beta [98.1675]
_cell_angle_gamma [98.2027]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K6Na3Ti2Al2Si8Cl3O26]
_chemical_formula_sum '[K6 Na3 Ti2 Al2 Si8 Cl3 O26]'
_cell_volume [772.1513]
_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 0.1072 0.3490 0.0661 1
K K1 2 0.1075 0.0660 0.3488 1
K K2 2 0.3630 0.1074 0.0914 1
Na Na3 2 0.5000 0.3834 0.6165 1
Na Na4 1 0.0000 0.5000 0.5000 1
Ti Ti5 1 0.5000 0.0000 0.5000 1
Ti Ti6 1 0.5000 0.5000 0.0000 1
Al Al7 2 0.0000 0.6840 0.3160 1
Si Si8 2 0.2641 0.6275 0.8234 1
Si Si9 2 0.2642 0.8233 0.6274 1
Si Si10 2 0.2769 0.1616 0.7354 1
Si Si11 2 0.2770 0.7357 0.1616 1
Cl Cl12 2 0.2759 0.3820 0.3819 1
Cl Cl13 1 0.0000 0.0000 0.0000 1
O O14 2 0.1021 0.5049 0.7386 1
O O15 2 0.1021 0.7386 0.5050 1
O O16 2 0.1096 0.6755 0.1816 1
O O17 2 0.1096 0.1817 0.6756 1
O O18 2 0.2528 0.9977 0.7535 1
O O19 2 0.2529 0.7534 0.9977 1
O O20 2 0.2971 0.7310 0.7310 1
O O21 2 0.3538 0.2982 0.9096 1
O O22 2 0.3540 0.9096 0.2985 1
O O23 2 0.3689 0.5992 0.1378 1
O O24 2 0.3689 0.1379 0.5992 1
O O25 2 0.4031 0.8352 0.5460 1
O O26 2 0.4031 0.5462 0.8353 1
] | 3.203 | 0.005 | 0.5638 | 0.0088 |
MP | V8Ga3(MoS6)4 | data_[V8Ga3Mo4S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Ga 1.8100 1.3000 0.7600
Mo 2.1600 1.4500 0.7750
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.8619]
_cell_length_b [9.7554]
_cell_length_c [11.9541]
_cell_angle_alpha [113.6865]
_cell_angle_beta [106.3153]
_cell_angle_gamma [90.9889]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [V8Ga3(MoS6)4]
_chemical_formula_sum '[V8 Ga3 Mo4 S24]'
_cell_volume [695.5506]
_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 0.1280 0.9433 0.6664 1
V V1 1 0.2705 0.6610 0.5260 1
V V2 1 0.4123 0.8018 0.8078 1
V V3 1 0.4625 0.2761 0.3337 1
V V4 1 0.6038 0.9939 0.1918 1
V V5 1 0.7458 0.1358 0.4750 1
V V6 1 0.7910 0.6058 0.0011 1
V V7 1 0.9307 0.3238 0.8600 1
Ga Ga8 1 0.0045 0.0009 0.9999 1
Ga Ga9 1 0.3381 0.3353 0.6673 1
Ga Ga10 1 0.6720 0.6700 0.3347 1
Mo Mo11 1 0.0707 0.4675 0.1361 1
Mo Mo12 1 0.2070 0.6024 0.0024 1
Mo Mo13 1 0.5297 0.9312 0.6665 1
Mo Mo14 1 0.8633 0.2649 0.3338 1
S S15 1 0.0608 0.1977 0.6667 1
S S16 1 0.0826 0.7229 0.1749 1
S S17 1 0.0844 0.7091 0.6670 1
S S18 1 0.0917 0.2266 0.1826 1
S S19 1 0.2339 0.8723 0.4889 1
S S20 1 0.2419 0.3790 0.4846 1
S S21 1 0.2607 0.3639 0.9954 1
S S22 1 0.2751 0.8637 0.9999 1
S S23 1 0.3961 0.5312 0.3343 1
S S24 1 0.4112 0.0491 0.8439 1
S S25 1 0.4186 0.0420 0.3336 1
S S26 1 0.4263 0.5620 0.8490 1
S S27 1 0.5671 0.2058 0.1560 1
S S28 1 0.5783 0.7137 0.1522 1
S S29 1 0.5898 0.6949 0.6668 1
S S30 1 0.6068 0.1962 0.6664 1
S S31 1 0.7279 0.8633 0.9996 1
S S32 1 0.7347 0.3694 0.9956 1
S S33 1 0.7453 0.3837 0.5114 1
S S34 1 0.7574 0.8955 0.5161 1
S S35 1 0.9086 0.5406 0.8269 1
S S36 1 0.9087 0.0445 0.8174 1
S S37 1 0.9225 0.0286 0.3337 1
S S38 1 0.9400 0.5306 0.3346 1
] | 0.199 | 0.037 | 0.1078 | 0.0429 |
MP | K2Co(SO5)2 | data_[K4Co2S4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Co 1.8800 1.3500 0.7683
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.2048]
_cell_length_b [14.0692]
_cell_length_c [6.8832]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.8016]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2Co(SO5)2]
_chemical_formula_sum '[K4 Co2 S4 O20]'
_cell_volume [474.2344]
_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 0.2170 0.1501 0.5804 1
Co Co1 2 0.0000 0.0000 0.0000 1
S S2 4 0.4453 0.5994 0.2990 1
O O3 4 0.0352 0.6150 0.6031 1
O O4 4 0.2070 0.5368 0.2897 1
O O5 4 0.3318 0.0288 0.2171 1
O O6 4 0.3730 0.6578 0.1129 1
O O7 4 0.4507 0.1536 0.0079 1
] | 0.716 | 0.133 | 0.2579 | 0.1153 |
MP | BaCu(SeO3)2 | data_[Ba4Cu4Se8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.3697]
_cell_length_b [5.2553]
_cell_length_c [16.0154]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2773]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaCu(SeO3)2]
_chemical_formula_sum '[Ba4 Cu4 Se8 O24]'
_cell_volume [704.2668]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0359 0.2500 1
Cu Cu1 4 0.0000 0.0000 0.0000 1
Se Se2 8 0.1356 0.4991 0.0909 1
O O3 8 0.0261 0.2878 0.4216 1
O O4 8 0.0351 0.2098 0.5983 1
O O5 8 0.1829 0.4556 0.1940 1
] | 0.366 | 0.0 | 0.1662 | 0.0 |
MP | K3Rb3Zn4Sn3Se13 | data_[K9Rb9Zn12Sn9Se39]
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
Zn 1.6500 1.3500 0.8800
Sn 1.9600 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [14.8138]
_cell_length_b [14.8138]
_cell_length_c [15.6303]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [K3Rb3Zn4Sn3Se13]
_chemical_formula_sum '[K9 Rb9 Zn12 Sn9 Se39]'
_cell_volume [2970.4870]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 9 0.0412 0.5206 0.0370 1
Rb Rb1 9 0.1825 0.3650 0.6692 1
Zn Zn2 9 0.0959 0.1917 0.1355 1
Zn Zn3 3 0.0000 0.0000 0.3377 1
Sn Sn4 9 0.1828 0.3655 0.9392 1
Se Se5 18 0.0077 0.2896 0.1877 1
Se Se6 9 0.0863 0.1726 0.9781 1
Se Se7 9 0.1791 0.0896 0.4028 1
Se Se8 3 0.0000 0.0000 0.1807 1
] | 1.428 | 0.021 | 0.3836 | 0.0275 |
MP | NaYF4 | data_[Na1Y1F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Y 1.2200 1.8000 1.0400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.8410]
_cell_length_b [3.8410]
_cell_length_c [5.5530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [NaYF4]
_chemical_formula_sum '[Na1 Y1 F4]'
_cell_volume [81.9229]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.0000 0.0000 0.0000 1
Y Y1 1 0.5000 0.5000 0.5000 1
F F2 4 0.0000 0.5000 0.2697 1
] | 6.819 | 0.019 | 0.7516 | 0.0254 |
MP | BaH6C2S2N2O3 | data_[Ba4H24C8S8N8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
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 [16.3577]
_cell_length_b [4.5307]
_cell_length_c [13.5704]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.4047]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaH6C2S2N2O3]
_chemical_formula_sum '[Ba4 H24 C8 S8 N8 O12]'
_cell_volume [974.1080]
_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 0.1210 0.0000 0.2716 1
H H1 8 0.0362 0.1710 0.6176 1
H H2 8 0.1108 0.1708 0.0264 1
H H3 4 0.2289 0.5000 0.1393 1
H H4 4 0.2315 0.0000 0.7443 1
C C5 4 0.0647 0.5000 0.8514 1
C C6 4 0.1587 0.5000 0.5041 1
S S7 4 0.1550 0.5000 0.6236 1
S S8 4 0.1634 0.5000 0.9163 1
N N9 4 0.0072 0.5000 0.1955 1
N N10 4 0.1610 0.5000 0.4172 1
O O11 4 0.0008 0.0000 0.6233 1
O O12 4 0.0997 0.0000 0.0655 1
O O13 4 0.2143 0.5000 0.2050 1
] | 4.104 | 0.112 | 0.6241 | 0.1012 |
MP | SiO2 | data_[Si24O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [8.9990]
_cell_length_b [9.2705]
_cell_length_c [16.2288]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si24 O48]'
_cell_volume [1353.8958]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 4 0.0070 0.1693 0.4151 1
Si Si1 4 0.0142 0.6676 0.2619 1
Si Si2 4 0.0441 0.6453 0.0727 1
Si Si3 4 0.1514 0.5974 0.5014 1
Si Si4 4 0.1547 0.8596 0.3901 1
Si Si5 4 0.1977 0.4174 0.3409 1
O O6 4 0.0122 0.3099 0.6639 1
O O7 4 0.0154 0.2332 0.5084 1
O O8 4 0.0165 0.5142 0.5469 1
O O9 4 0.0835 0.2826 0.3513 1
O O10 4 0.0894 0.8134 0.2999 1
O O11 4 0.0914 0.7460 0.4591 1
O O12 4 0.0985 0.0195 0.4137 1
O O13 4 0.1257 0.5311 0.2758 1
O O14 4 0.1444 0.3609 0.8066 1
O O15 4 0.1646 0.8566 0.8876 1
O O16 4 0.2247 0.6377 0.0708 1
O O17 4 0.2257 0.4954 0.4300 1
] | 5.688 | 0.024 | 0.7056 | 0.0305 |
MP | Ti2CdO6 | data_[Ti4Cd2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Cd 1.6900 1.5500 1.0900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.9572]
_cell_length_b [6.0921]
_cell_length_c [6.4757]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.2073]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Ti2CdO6]
_chemical_formula_sum '[Ti4 Cd2 O12]'
_cell_volume [234.0454]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.0020 0.3533 0.6606 1
Ti Ti1 2 0.4593 0.7783 0.0287 1
Cd Cd2 2 0.0882 0.3483 0.1665 1
O O3 2 0.0415 0.1427 0.4573 1
O O4 2 0.1456 0.7153 0.1289 1
O O5 2 0.2607 0.3891 0.8068 1
O O6 2 0.3173 0.8684 0.7546 1
O O7 2 0.3500 0.0900 0.1103 1
O O8 2 0.4812 0.5005 0.2226 1
] | 2.098 | 0.524 | 0.4658 | 0.305 |
MP | Na13Zr7Si5P7O48 | data_[Na13Zr7Si5P7O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zr 1.3300 1.5500 0.8600
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.2391]
_cell_length_b [9.3902]
_cell_length_c [15.9080]
_cell_angle_alpha [106.5963]
_cell_angle_beta [90.1540]
_cell_angle_gamma [119.4129]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na13Zr7Si5P7O48]
_chemical_formula_sum '[Na13 Zr7 Si5 P7 O48]'
_cell_volume [1135.1307]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.0069 0.9738 0.9913 1
Na Na1 1 0.1019 0.6815 0.9229 1
Na Na2 1 0.2620 0.8433 0.3418 1
Na Na3 1 0.2733 0.5072 0.7102 1
Na Na4 1 0.2790 0.8498 0.6202 1
Na Na5 1 0.2932 0.2836 0.8799 1
Na Na6 1 0.6942 0.6844 0.8295 1
Na Na7 1 0.6977 0.8360 0.4657 1
Na Na8 1 0.7250 0.5035 0.2469 1
Na Na9 1 0.7568 0.2496 0.3784 1
Na Na10 1 0.7646 0.6909 0.0762 1
Na Na11 1 0.8175 0.3061 0.0399 1
Na Na12 1 0.8343 0.2947 0.7087 1
Zr Zr13 1 0.0275 0.0411 0.6604 1
Zr Zr14 1 0.2225 0.4481 0.0800 1
Zr Zr15 1 0.2784 0.5621 0.4294 1
Zr Zr16 1 0.4731 0.9457 0.8278 1
Zr Zr17 1 0.5143 0.0495 0.1888 1
Zr Zr18 1 0.7172 0.4407 0.5745 1
Zr Zr19 1 0.9623 0.9261 0.3151 1
Si Si20 1 0.0377 0.7517 0.7603 1
Si Si21 1 0.0909 0.7517 0.1316 1
Si Si22 1 0.5292 0.7620 0.2769 1
Si Si23 1 0.5910 0.7577 0.6305 1
Si Si24 1 0.9946 0.7181 0.4636 1
P P25 1 0.4124 0.2531 0.3803 1
P P26 1 0.4676 0.2438 0.0353 1
P P27 1 0.4710 0.2519 0.7271 1
P P28 1 0.5082 0.7564 0.9852 1
P P29 1 0.9299 0.2356 0.8693 1
P P30 1 0.9730 0.2479 0.2279 1
P P31 1 0.9750 0.2455 0.5197 1
O O32 1 0.0180 0.1849 0.7923 1
O O33 1 0.0239 0.8886 0.5427 1
O O34 1 0.0288 0.2610 0.9579 1
O O35 1 0.0365 0.2478 0.6118 1
O O36 1 0.0459 0.7991 0.0509 1
O O37 1 0.0549 0.2678 0.1435 1
O O38 1 0.0751 0.9035 0.7178 1
O O39 1 0.0796 0.5604 0.0999 1
O O40 1 0.0845 0.4050 0.3119 1
O O41 1 0.1163 0.4024 0.4992 1
O O42 1 0.1715 0.7155 0.4663 1
O O43 1 0.2219 0.7621 0.7764 1
O O44 1 0.2329 0.0876 0.3543 1
O O45 1 0.2786 0.8842 0.1932 1
O O46 1 0.2956 0.2074 0.6840 1
O O47 1 0.3118 0.2658 0.0267 1
O O48 1 0.3679 0.5775 0.9911 1
O O49 1 0.3965 0.4137 0.3954 1
O O50 1 0.4102 0.6108 0.1830 1
O O51 1 0.4297 0.7236 0.3607 1
O O52 1 0.4424 0.7765 0.9012 1
O O53 1 0.4489 0.1071 0.9448 1
O O54 1 0.4569 0.7154 0.5453 1
O O55 1 0.4578 0.0911 0.7486 1
O O56 1 0.4637 0.1761 0.1141 1
O O57 1 0.5068 0.2597 0.4630 1
O O58 1 0.5093 0.7805 0.7211 1
O O59 1 0.5186 0.2459 0.3040 1
O O60 1 0.5252 0.8998 0.0699 1
O O61 1 0.5301 0.4042 0.8120 1
O O62 1 0.5768 0.9549 0.2779 1
O O63 1 0.5880 0.2807 0.6560 1
O O64 1 0.6247 0.5973 0.6184 1
O O65 1 0.6367 0.4109 0.0540 1
O O66 1 0.6788 0.7720 0.9782 1
O O67 1 0.7030 0.7611 0.2943 1
O O68 1 0.7439 0.0873 0.8621 1
O O69 1 0.7665 0.9321 0.6328 1
O O70 1 0.7991 0.2370 0.2138 1
O O71 1 0.8122 0.2554 0.5255 1
O O72 1 0.8398 0.5434 0.4772 1
O O73 1 0.9149 0.5661 0.6785 1
O O74 1 0.9302 0.0766 0.4429 1
O O75 1 0.9303 0.3957 0.8664 1
O O76 1 0.9470 0.0816 0.2440 1
O O77 1 0.9584 0.7508 0.2024 1
O O78 1 0.9598 0.7459 0.3703 1
O O79 1 0.9671 0.7782 0.8512 1
] | 3.796 | 0.033 | 0.6049 | 0.0392 |
MP | Ba3P6(N4O3)2 | data_[Ba3P6N8O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
P 2.1900 1.0000 0.5500
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [7.4747]
_cell_length_b [7.4747]
_cell_length_c [6.4228]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [Ba3P6(N4O3)2]
_chemical_formula_sum '[Ba3 P6 N8 O6]'
_cell_volume [310.7682]
_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 2 0.3333 0.6667 0.6159 1
Ba Ba1 1 0.0000 0.0000 0.5000 1
P P2 6 0.1763 0.4004 0.1019 1
N N3 6 0.0223 0.3289 0.9033 1
N N4 2 0.3333 0.6667 0.0709 1
O O5 6 0.0778 0.3676 0.3197 1
] | 4.55 | 0.0 | 0.6496 | 0.0 |
MP | YIO | data_[Y6I6O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
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 [3.9465]
_cell_length_b [3.9465]
_cell_length_c [32.4884]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [YIO]
_chemical_formula_sum '[Y6 I6 O6]'
_cell_volume [438.2119]
_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
[
Y Y0 6 0.0000 0.0000 0.2898 1
I I1 6 0.0000 0.0000 0.1110 1
O O2 6 0.0000 0.0000 0.3600 1
] | 2.219 | 0.064 | 0.4784 | 0.0659 |
MP | NiH20C12S2(NO4)2 | data_[Ni2H40C24S4N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.3131]
_cell_length_b [5.2426]
_cell_length_c [18.5748]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.4432]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiH20C12S2(NO4)2]
_chemical_formula_sum '[Ni2 H40 C24 S4 N4 O16]'
_cell_volume [956.6929]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 2 0.0000 0.0000 0.0000 1
H H1 4 0.0079 0.5837 0.0919 1
H H2 4 0.0275 0.1473 0.2526 1
H H3 4 0.0575 0.6731 0.6619 1
H H4 4 0.1586 0.5165 0.8336 1
H H5 4 0.3097 0.2094 0.8076 1
H H6 4 0.3364 0.6611 0.2342 1
H H7 4 0.3539 0.5265 0.3936 1
H H8 4 0.4156 0.6292 0.8352 1
H H9 4 0.4484 0.2337 0.4356 1
H H10 4 0.4931 0.2261 0.6998 1
C C11 4 0.1904 0.7109 0.4990 1
C C12 4 0.2747 0.5126 0.5700 1
C C13 4 0.3008 0.7140 0.0020 1
C C14 4 0.3861 0.5849 0.5773 1
C C15 4 0.3954 0.1219 0.8781 1
C C16 4 0.4338 0.7140 0.3060 1
S S17 4 0.2303 0.1966 0.1122 1
N N18 4 0.4883 0.0040 0.8716 1
O O19 4 0.0588 0.7472 0.1144 1
O O20 4 0.0684 0.7305 0.9550 1
O O21 4 0.0697 0.5210 0.7650 1
O O22 4 0.3170 0.5627 0.9587 1
] | 2.519 | 0.22 | 0.5073 | 0.1673 |
MP | SrB12O7 | data_[Sr3B36O21]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.5865]
_cell_length_b [8.5865]
_cell_length_c [12.6364]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [SrB12O7]
_chemical_formula_sum '[Sr3 B36 O21]'
_cell_volume [806.8409]
_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
[
Sr Sr0 3 0.0000 0.0000 0.9383 1
B B1 9 0.0014 0.2216 0.4145 1
B B2 9 0.0144 0.7939 0.5830 1
B B3 9 0.1175 0.1016 0.4417 1
B B4 9 0.1466 0.0039 0.6532 1
O O5 9 0.0049 0.2898 0.7154 1
O O6 9 0.0055 0.7199 0.9137 1
O O7 3 0.0000 0.0000 0.7275 1
] | 0.816 | 0.772 | 0.2793 | 0.3895 |
MP | La2P4O13 | data_[La8P16O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [7.3480]
_cell_length_b [18.2658]
_cell_length_c [8.9183]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [La2P4O13]
_chemical_formula_sum '[La8 P16 O52]'
_cell_volume [1196.9949]
_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 8 0.2489 0.3532 0.8575 1
P P1 8 0.2151 0.0586 0.7318 1
P P2 8 0.2446 0.3417 0.4947 1
O O3 8 0.0829 0.3399 0.6046 1
O O4 8 0.0839 0.1440 0.0911 1
O O5 8 0.2103 0.4139 0.3909 1
O O6 8 0.2280 0.4806 0.7879 1
O O7 8 0.2333 0.3878 0.1108 1
O O8 8 0.2437 0.2244 0.8929 1
O O9 4 0.0000 0.0622 0.7500 1
] | 4.924 | 0.014 | 0.6693 | 0.0199 |
MP | AgAuO2 | data_[Ag2Au2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Au 2.5400 1.3500 1.0700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.6163]
_cell_length_b [4.0659]
_cell_length_c [5.5330]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.8248]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AgAuO2]
_chemical_formula_sum '[Ag2 Au2 O4]'
_cell_volume [122.6866]
_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 0.5000 0.0000 0.5000 1
Au Au1 2 0.0000 0.0000 0.0000 1
O O2 4 0.2001 0.7102 0.2767 1
] | 0.652 | 0.0 | 0.2432 | 0.0 |
MP | Tb2Ti2O7 | data_[Tb8Ti8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_12_12]
_cell_length_a [7.0134]
_cell_length_b [7.0134]
_cell_length_c [12.7320]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [92]
_chemical_formula_structural [Tb2Ti2O7]
_chemical_formula_sum '[Tb8 Ti8 O28]'
_cell_volume [626.2611]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 8 0.1302 0.3600 0.6143 1
Ti Ti1 8 0.1003 0.1482 0.1371 1
O O2 8 0.0425 0.0747 0.3627 1
O O3 8 0.0736 0.6661 0.6788 1
O O4 8 0.1371 0.3300 0.7931 1
O O5 4 0.1782 0.1782 0.0000 1
] | 3.904 | 0.019 | 0.6118 | 0.0254 |
MP | Sr4Al6WO16 | data_[Sr64Al96W16O256]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Al 1.6100 1.2500 0.6750
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [19.1130]
_cell_length_b [19.1130]
_cell_length_c [18.9762]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [Sr4Al6WO16]
_chemical_formula_sum '[Sr64 Al96 W16 O256]'
_cell_volume [6932.1166]
_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
[
Sr Sr0 32 0.1236 0.1287 0.5082 1
Sr Sr1 16 0.1221 0.1221 0.7500 1
Sr Sr2 16 0.1297 0.1297 0.2500 1
Al Al3 32 0.0031 0.1260 0.1242 1
Al Al4 32 0.1249 0.2463 0.1209 1
Al Al5 16 0.2467 0.2467 0.7500 1
Al Al6 8 0.0000 0.0000 0.0000 1
Al Al7 8 0.0000 0.0000 0.2500 1
W W8 16 0.0017 0.7500 0.8750 1
O O9 32 0.0004 0.0801 0.7044 1
O O10 32 0.0016 0.0812 0.5435 1
O O11 32 0.0538 0.1726 0.8746 1
O O12 32 0.0576 0.2495 0.2972 1
O O13 32 0.0713 0.1794 0.6246 1
O O14 32 0.0877 0.1624 0.1236 1
O O15 32 0.1617 0.2493 0.7142 1
O O16 32 0.1799 0.2489 0.1950 1
] | 3.682 | 0.0 | 0.5975 | 0.0 |
MP | KNaSiF6 | data_[K4Na4Si4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Si 1.9000 1.1000 0.5400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.5208]
_cell_length_b [5.5464]
_cell_length_c [9.8992]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KNaSiF6]
_chemical_formula_sum '[K4 Na4 Si4 F24]'
_cell_volume [522.7378]
_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 0.0140 0.2500 0.3239 1
Na Na1 4 0.1268 0.7500 0.0530 1
Si Si2 4 0.2282 0.2500 0.9220 1
F F3 8 0.1227 0.0306 0.8546 1
F F4 8 0.1712 0.5294 0.4961 1
F F5 4 0.1208 0.2500 0.0637 1
F F6 4 0.1657 0.7500 0.2829 1
] | 7.0 | 0.006 | 0.7583 | 0.0101 |
MP | Li4Fe3Co3(SbO8)2 | data_[Li8Fe6Co6Sb4O32]
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
Co 1.8800 1.3500 0.7683
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.1883]
_cell_length_b [5.8860]
_cell_length_c [9.5953]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1951]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Fe3Co3(SbO8)2]
_chemical_formula_sum '[Li8 Fe6 Co6 Sb4 O32]'
_cell_volume [575.2877]
_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 0.0057 0.0000 0.9923 1
Li Li1 2 0.0075 0.0000 0.4904 1
Li Li2 2 0.1615 0.5000 0.9052 1
Li Li3 2 0.3290 0.0000 0.3988 1
Fe Fe4 4 0.4160 0.2455 0.7142 1
Fe Fe5 2 0.3310 0.5000 0.2141 1
Co Co6 4 0.0861 0.2561 0.2141 1
Co Co7 2 0.1734 0.0000 0.7149 1
Sb Sb8 2 0.1655 0.5000 0.4851 1
Sb Sb9 2 0.3323 0.0000 0.9915 1
O O10 4 0.0853 0.2475 0.5975 1
O O11 4 0.2352 0.2722 0.3419 1
O O12 4 0.2529 0.2201 0.8433 1
O O13 4 0.4198 0.2545 0.0961 1
O O14 2 0.0063 0.0000 0.3036 1
O O15 2 0.0082 0.0000 0.8045 1
O O16 2 0.0169 0.5000 0.3321 1
O O17 2 0.1614 0.5000 0.1115 1
O O18 2 0.1643 0.0000 0.1027 1
O O19 2 0.3305 0.0000 0.6063 1
O O20 2 0.3361 0.5000 0.5905 1
O O21 2 0.4800 0.0000 0.8500 1
] | 0.537 | 0.025 | 0.2148 | 0.0315 |
MP | MnF4 | data_[Mn18F72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [9.9439]
_cell_length_b [9.9439]
_cell_length_c [13.1628]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [MnF4]
_chemical_formula_sum '[Mn18 F72]'
_cell_volume [1127.1687]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 18 0.0000 0.5000 0.0000 1
F F1 36 0.0326 0.1797 0.9100 1
F F2 18 0.0000 0.1867 0.2500 1
F F3 18 0.0000 0.3124 0.7500 1
] | 0.102 | 0.067 | 0.0654 | 0.0682 |
MP | Zn2AgPd | data_[Zn4Ag2Pd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ag 1.9300 1.6000 1.0867
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.8852]
_cell_length_b [10.8205]
_cell_length_c [15.2981]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Zn2AgPd]
_chemical_formula_sum '[Zn4 Ag2 Pd2]'
_cell_volume [1636.3338]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.2439 0.0000 0.0000 1
Ag Ag1 2 0.0000 0.5000 0.5000 1
Pd Pd2 2 0.0000 0.0000 0.0000 1
] | 0.097 | 1.435 | 0.0629 | 0.5547 |
MP | V4CoH4C4(NO5)2 | data_[V16Co4H16C16N8O40]
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
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [14.4511]
_cell_length_b [7.1029]
_cell_length_c [11.6844]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [V4CoH4C4(NO5)2]
_chemical_formula_sum '[V16 Co4 H16 C16 N8 O40]'
_cell_volume [1199.3419]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 16 0.2124 0.1350 0.1042 1
Co Co1 4 0.0000 0.1746 0.2500 1
H H2 8 0.0000 0.1488 0.5713 1
H H3 8 0.0000 0.4961 0.0739 1
C C4 8 0.0000 0.2264 0.6516 1
C C5 8 0.0000 0.4227 0.6524 1
N N6 4 0.0000 0.1291 0.7500 1
N N7 4 0.0000 0.4792 0.2500 1
O O8 16 0.0994 0.1752 0.1234 1
O O9 16 0.2279 0.1290 0.5682 1
O O10 8 0.2432 0.3811 0.7500 1
] | 0.825 | 0.229 | 0.2811 | 0.1722 |
MP | H21C6N2Cl3 | data_[H42C12N4Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.4441]
_cell_length_b [10.6014]
_cell_length_c [11.5540]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.3932]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H21C6N2Cl3]
_chemical_formula_sum '[H42 C12 N4 Cl6]'
_cell_volume [666.2547]
_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 0.0210 0.3780 0.1022 1
H H1 2 0.0254 0.7323 0.6780 1
H H2 2 0.0363 0.6721 0.2094 1
H H3 2 0.0655 0.8448 0.3921 1
H H4 2 0.0712 0.5726 0.4536 1
H H5 2 0.1182 0.3402 0.9088 1
H H6 2 0.1255 0.5172 0.7063 1
H H7 2 0.1351 0.1049 0.0481 1
H H8 2 0.2016 0.7529 0.9051 1
H H9 2 0.2215 0.1886 0.4230 1
H H10 2 0.2332 0.6231 0.0962 1
H H11 2 0.2336 0.1460 0.2727 1
H H12 2 0.2472 0.8916 0.9928 1
H H13 2 0.2712 0.9508 0.4695 1
H H14 2 0.2837 0.7718 0.1668 1
H H15 2 0.2848 0.4639 0.5236 1
H H16 2 0.2907 0.9328 0.3156 1
H H17 2 0.3092 0.6297 0.5515 1
H H18 2 0.3138 0.1375 0.9239 1
H H19 2 0.3499 0.2330 0.0521 1
H H20 2 0.4389 0.0388 0.6856 1
C C21 2 0.1107 0.8265 0.9544 1
C C22 2 0.1128 0.1605 0.3449 1
C C23 2 0.1445 0.7037 0.1367 1
C C24 2 0.1663 0.9341 0.3878 1
C C25 2 0.1819 0.5519 0.5328 1
C C26 2 0.2200 0.1788 0.9970 1
N N27 2 0.0143 0.5389 0.6311 1
N N28 2 0.0254 0.2663 0.9505 1
Cl Cl29 2 0.3238 0.4959 0.8592 1
Cl Cl30 2 0.3633 0.1867 0.6482 1
Cl Cl31 2 0.4942 0.9084 0.7237 1
] | 5.513 | 0.087 | 0.6977 | 0.0835 |
MP | Tm2Se3 | data_[Tm32Se48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [8.6093]
_cell_length_b [8.6093]
_cell_length_c [25.8466]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Tm2Se3]
_chemical_formula_sum '[Tm32 Se48]'
_cell_volume [1915.7390]
_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
[
Tm Tm0 16 0.1347 0.7389 0.9614 1
Tm Tm1 8 0.0000 0.0000 0.1653 1
Tm Tm2 8 0.1142 0.7500 0.6250 1
Se Se3 16 0.0625 0.6814 0.1848 1
Se Se4 16 0.0684 0.6839 0.8562 1
Se Se5 16 0.0790 0.6788 0.5176 1
] | 1.696 | 0.087 | 0.4194 | 0.0835 |
MP | HgSeO4 | data_[Hg2Se2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [6.8395]
_cell_length_b [5.0909]
_cell_length_c [5.1704]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [HgSeO4]
_chemical_formula_sum '[Hg2 Se2 O8]'
_cell_volume [180.0278]
_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
[
Hg Hg0 2 0.0000 0.8603 0.0080 1
Se Se1 2 0.0000 0.3350 0.4793 1
O O2 4 0.1924 0.1839 0.3342 1
O O3 2 0.0000 0.2981 0.8001 1
O O4 2 0.0000 0.6571 0.4159 1
] | 0.844 | 0.0 | 0.285 | 0.0 |
MP | AgH14C3S3N6ClO | data_[Ag2H28C6S6N12Cl2O2]
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 [6.2640]
_cell_length_b [10.1315]
_cell_length_c [11.3412]
_cell_angle_alpha [100.5002]
_cell_angle_beta [91.8767]
_cell_angle_gamma [101.9605]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [AgH14C3S3N6ClO]
_chemical_formula_sum '[Ag2 H28 C6 S6 N12 Cl2 O2]'
_cell_volume [690.4716]
_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 0.3725 0.4649 0.6139 1
H H1 2 0.0188 0.8460 0.9022 1
H H2 2 0.0190 0.7323 0.1236 1
H H3 2 0.0569 0.9580 0.2871 1
H H4 2 0.0881 0.4147 0.8193 1
H H5 2 0.1079 0.0616 0.4075 1
H H6 2 0.1568 0.2350 0.2257 1
H H7 2 0.1772 0.8360 0.4295 1
H H8 2 0.2008 0.1262 0.9183 1
H H9 2 0.2711 0.9628 0.6316 1
H H10 2 0.3197 0.7084 0.3750 1
H H11 2 0.3375 0.7759 0.9354 1
H H12 2 0.3954 0.6309 0.8419 1
H H13 2 0.4759 0.1549 0.8843 1
H H14 2 0.4943 0.9316 0.7122 1
C C15 2 0.1115 0.6838 0.7936 1
C C16 2 0.3120 0.3047 0.8557 1
C C17 2 0.4192 0.8098 0.5461 1
S S18 2 0.0345 0.5568 0.6682 1
S S19 2 0.3756 0.2776 0.4333 1
S S20 2 0.4635 0.5912 0.1891 1
N N21 2 0.0227 0.2316 0.1711 1
N N22 2 0.1156 0.3374 0.8603 1
N N23 2 0.2884 0.7784 0.4455 1
N N24 2 0.3014 0.7026 0.8589 1
N N25 2 0.3329 0.1886 0.8920 1
N N26 2 0.3962 0.9117 0.6347 1
Cl Cl27 2 0.2288 0.9467 0.1049 1
O O28 2 0.0143 0.9716 0.3707 1
] | 3.028 | 0.03 | 0.5504 | 0.0364 |
MP | CaPbO3 | data_[Ca4Pb4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.9818]
_cell_length_b [8.2738]
_cell_length_c [5.7604]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CaPbO3]
_chemical_formula_sum '[Ca4 Pb4 O12]'
_cell_volume [285.0936]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0587 0.2500 0.9842 1
Pb Pb1 4 0.0000 0.0000 0.5000 1
O O2 8 0.1934 0.5673 0.1887 1
O O3 4 0.0632 0.7500 0.6284 1
] | 0.933 | 0.002 | 0.3024 | 0.0042 |
MP | Y2Hf2O7 | data_[Y16Hf16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Hf 1.3000 1.5500 0.8500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.5262]
_cell_length_b [10.5262]
_cell_length_c [10.5262]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Y2Hf2O7]
_chemical_formula_sum '[Y16 Hf16 O56]'
_cell_volume [1166.3003]
_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
[
Y Y0 16 0.1250 0.1250 0.6250 1
Hf Hf1 16 0.1250 0.1250 0.1250 1
O O2 48 0.0000 0.0000 0.2123 1
O O3 8 0.0000 0.0000 0.5000 1
] | 3.463 | 0.0 | 0.5826 | 0.0 |
MP | Ba2Ni3F10 | data_[Ba8Ni12F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ni 1.9100 1.3500 0.7400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.7685]
_cell_length_b [6.0285]
_cell_length_c [7.9479]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.7938]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2Ni3F10]
_chemical_formula_sum '[Ba8 Ni12 F40]'
_cell_volume [835.0010]
_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 0.1146 0.0000 0.2209 1
Ba Ba1 4 0.2169 0.0000 0.8133 1
Ni Ni2 4 0.0000 0.2468 0.5000 1
Ni Ni3 4 0.0746 0.5000 0.9594 1
Ni Ni4 4 0.1774 0.5000 0.5169 1
F F5 8 0.1117 0.2411 0.5267 1
F F6 8 0.1498 0.2614 0.9757 1
F F7 4 0.0000 0.2746 0.0000 1
F F8 4 0.0174 0.0000 0.6818 1
F F9 4 0.0212 0.5000 0.6840 1
F F10 4 0.1341 0.5000 0.2432 1
F F11 4 0.2367 0.5000 0.7805 1
F F12 4 0.2500 0.2500 0.5000 1
] | 5.16 | 0.11 | 0.681 | 0.0999 |
MP | Sr(ClO)2 | data_[Sr4Cl8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmme]
_cell_length_a [6.9007]
_cell_length_b [17.5282]
_cell_length_c [3.4856]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [67]
_chemical_formula_structural [Sr(ClO)2]
_chemical_formula_sum '[Sr4 Cl8 O8]'
_cell_volume [421.6068]
_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 0.2500 0.2500 0.5000 1
Cl Cl1 8 0.0000 0.0894 0.8578 1
O O2 8 0.0000 0.1842 0.9736 1
] | 1.72 | 0.496 | 0.4224 | 0.2942 |
MP | Sr2B5H2O11 | data_[Sr4B10H4O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
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 [C2]
_cell_length_a [10.2766]
_cell_length_b [8.1581]
_cell_length_c [6.4088]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.4464]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Sr2B5H2O11]
_chemical_formula_sum '[Sr4 B10 H4 O22]'
_cell_volume [426.5739]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.2077 0.9612 0.9191 1
B B1 4 0.0747 0.1743 0.2557 1
B B2 4 0.2322 0.4262 0.4928 1
B B3 2 0.0000 0.3408 0.5000 1
H H4 4 0.0303 0.6722 0.2803 1
O O5 4 0.0519 0.2481 0.7348 1
O O6 4 0.0702 0.6885 0.8983 1
O O7 4 0.1428 0.4494 0.5841 1
O O8 4 0.1468 0.0332 0.4517 1
O O9 4 0.2031 0.2974 0.3284 1
O O10 2 0.0000 0.0989 0.0000 1
] | 0.93 | 0.048 | 0.3019 | 0.0526 |
MP | CsPbF3 | data_[Cs1Pb1F3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Pb 2.3300 1.8000 1.1225
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.9025]
_cell_length_b [4.9025]
_cell_length_c [4.9025]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [CsPbF3]
_chemical_formula_sum '[Cs1 Pb1 F3]'
_cell_volume [117.8281]
_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
[
Cs Cs0 1 0.5000 0.5000 0.5000 1
Pb Pb1 1 0.0000 0.0000 0.0000 1
F F2 3 0.0000 0.0000 0.5000 1
] | 2.908 | 0.009 | 0.5409 | 0.014 |
MP | Li2V(PO4)2 | data_[Li8V4P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [4.8975]
_cell_length_b [17.3843]
_cell_length_c [6.5939]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.8650]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li2V(PO4)2]
_chemical_formula_sum '[Li8 V4 P8 O32]'
_cell_volume [559.3786]
_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 0.0161 0.4449 0.0484 1
Li Li1 2 0.0336 0.1170 0.7375 1
Li Li2 2 0.4404 0.6951 0.0704 1
Li Li3 2 0.4633 0.8798 0.7424 1
V V4 2 0.0570 0.1271 0.2473 1
V V5 2 0.4598 0.8703 0.2718 1
P P6 2 0.0182 0.4637 0.5246 1
P P7 2 0.0804 0.2870 0.9710 1
P P8 2 0.4170 0.7141 0.5296 1
P P9 2 0.4816 0.5371 0.9751 1
O O10 2 0.0322 0.5538 0.5451 1
O O11 2 0.1189 0.9407 0.6780 1
O O12 2 0.1213 0.1979 0.0039 1
O O13 2 0.1234 0.9301 0.2906 1
O O14 2 0.1688 0.5620 0.9586 1
O O15 2 0.1910 0.3346 0.1486 1
O O16 2 0.2313 0.3048 0.7761 1
O O17 2 0.2354 0.8037 0.0764 1
O O18 2 0.2709 0.1919 0.4280 1
O O19 2 0.2723 0.6920 0.7246 1
O O20 2 0.2958 0.6764 0.3377 1
O O21 2 0.3246 0.4352 0.5457 1
O O22 2 0.3789 0.0680 0.8321 1
O O23 2 0.3811 0.0683 0.2135 1
O O24 2 0.3986 0.8040 0.5065 1
O O25 2 0.4753 0.4465 0.9628 1
] | 1.474 | 0.056 | 0.39 | 0.0594 |
MP | TaBi4BrO8 | data_[Ta4Bi16Br4O32]
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
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [5.5464]
_cell_length_b [5.6104]
_cell_length_c [29.8998]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [TaBi4BrO8]
_chemical_formula_sum '[Ta4 Bi16 Br4 O32]'
_cell_volume [930.4161]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 4 0.0000 0.0160 0.2500 1
Bi Bi1 8 0.0083 0.0115 0.5724 1
Bi Bi2 8 0.0249 0.4435 0.3411 1
Br Br3 4 0.0000 0.5000 0.0000 1
O O4 8 0.0958 0.0680 0.3138 1
O O5 8 0.2431 0.2422 0.1097 1
O O6 8 0.2474 0.2976 0.2353 1
O O7 8 0.2493 0.2524 0.8917 1
] | 1.345 | 0.0 | 0.3715 | 0.0 |
MP | Li2Fe2P2O9 | data_[Li8Fe8P8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.2892]
_cell_length_b [5.6952]
_cell_length_c [14.7189]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Li2Fe2P2O9]
_chemical_formula_sum '[Li8 Fe8 P8 O36]'
_cell_volume [694.8568]
_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 0.0182 0.2500 0.7321 1
Li Li1 4 0.0679 0.2500 0.1199 1
Fe Fe2 4 0.0000 0.0000 0.5000 1
Fe Fe3 4 0.2039 0.2500 0.9244 1
P P4 4 0.1715 0.7500 0.0735 1
P P5 4 0.2060 0.2500 0.3312 1
O O6 8 0.1824 0.5298 0.8469 1
O O7 8 0.2374 0.0181 0.5426 1
O O8 4 0.0082 0.7500 0.0204 1
O O9 4 0.0605 0.7500 0.4153 1
O O10 4 0.0685 0.2500 0.4082 1
O O11 4 0.1223 0.2500 0.2416 1
O O12 4 0.1497 0.7500 0.1756 1
] | 1.75 | 0.102 | 0.4261 | 0.0943 |
MP | Y3Sb4Au3 | data_[Y12Sb16Au12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Sb 2.0500 1.4500 0.8300
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [9.9638]
_cell_length_b [9.9638]
_cell_length_c [9.9638]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [Y3Sb4Au3]
_chemical_formula_sum '[Y12 Sb16 Au12]'
_cell_volume [989.1674]
_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
[
Y Y0 12 0.0000 0.2500 0.8750 1
Sb Sb1 16 0.0888 0.4112 0.5888 1
Au Au2 12 0.0000 0.2500 0.3750 1
] | 0.575 | 0.0 | 0.2246 | 0.0 |
MP | In7Br9 | data_[In28Br36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [12.9213]
_cell_length_b [12.9213]
_cell_length_c [12.9213]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [In7Br9]
_chemical_formula_sum '[In28 Br36]'
_cell_volume [2157.3457]
_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 24 0.0669 0.6715 0.3177 1
In In1 4 0.0000 0.0000 0.5000 1
Br Br2 24 0.0452 0.0524 0.6999 1
Br Br3 8 0.1710 0.1710 0.1710 1
Br Br4 4 0.0000 0.0000 0.0000 1
] | 1.615 | 0.01 | 0.409 | 0.0152 |
MP | Zn3Cu6(AsS3)4 | data_[Zn3Cu6As4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cu 1.9000 1.3500 0.8200
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.3555]
_cell_length_b [8.4132]
_cell_length_c [8.4333]
_cell_angle_alpha [107.5509]
_cell_angle_beta [107.4600]
_cell_angle_gamma [107.1065]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Zn3Cu6(AsS3)4]
_chemical_formula_sum '[Zn3 Cu6 As4 S12]'
_cell_volume [488.6094]
_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
[
Zn Zn0 1 0.0720 0.2173 0.7032 1
Zn Zn1 1 0.2291 0.7027 0.0749 1
Zn Zn2 1 0.4030 0.1694 0.4598 1
Cu Cu3 1 0.1660 0.4556 0.3934 1
Cu Cu4 1 0.2973 0.9092 0.7618 1
Cu Cu5 1 0.4584 0.3986 0.1689 1
Cu Cu6 1 0.7056 0.0747 0.2188 1
Cu Cu7 1 0.7627 0.3007 0.9147 1
Cu Cu8 1 0.9091 0.7606 0.3036 1
As As9 1 0.5640 0.6229 0.8509 1
As As10 1 0.6209 0.8420 0.5565 1
As As11 1 0.8421 0.5622 0.6143 1
As As12 1 0.9747 0.9855 0.9784 1
S S13 1 0.0522 0.6611 0.5078 1
S S14 1 0.1268 0.9170 0.2168 1
S S15 1 0.2238 0.1327 0.9255 1
S S16 1 0.2919 0.3664 0.6104 1
S S17 1 0.3633 0.6096 0.2967 1
S S18 1 0.4499 0.8250 0.9782 1
S S19 1 0.5095 0.0524 0.6683 1
S S20 1 0.6173 0.2946 0.3581 1
S S21 1 0.6626 0.5091 0.0546 1
S S22 1 0.8145 0.9764 0.4401 1
S S23 1 0.9203 0.2210 0.1347 1
S S24 1 0.9747 0.4449 0.8213 1
] | 0.683 | 0.01 | 0.2504 | 0.0152 |
MP | MnBr2 | data_[Mn16Br32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [11.0842]
_cell_length_b [11.0842]
_cell_length_c [11.0842]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [MnBr2]
_chemical_formula_sum '[Mn16 Br32]'
_cell_volume [1361.8065]
_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
[
Mn Mn0 16 0.1250 0.1250 0.6250 1
Br Br1 32 0.1193 0.1193 0.3807 1
] | 1.533 | 0.002 | 0.3981 | 0.0042 |
MP | K2(TcS2)3 | data_[K16Tc24S48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Tc 1.9000 1.3500 0.7417
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.6870]
_cell_length_b [9.8513]
_cell_length_c [12.0286]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4873]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K2(TcS2)3]
_chemical_formula_sum '[K16 Tc24 S48]'
_cell_volume [1976.6974]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.1182 0.2389 0.5209 1
K K1 4 0.0000 0.2094 0.2500 1
K K2 4 0.0000 0.4015 0.7500 1
Tc Tc3 8 0.1567 0.1534 0.9744 1
Tc Tc4 8 0.2077 0.3951 0.9174 1
Tc Tc5 8 0.2078 0.3223 0.1298 1
S S6 8 0.0297 0.0300 0.9270 1
S S7 8 0.0854 0.3604 0.0201 1
S S8 8 0.1490 0.4127 0.3047 1
S S9 8 0.1642 0.2256 0.7843 1
S S10 8 0.1651 0.0927 0.1668 1
S S11 8 0.2426 0.0359 0.4311 1
] | 1.032 | 0.0 | 0.3206 | 0.0 |
MP | Na5Cu(HO2)2 | data_[Na20Cu4H8O16]
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
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.1090]
_cell_length_b [8.8952]
_cell_length_c [12.0580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Na5Cu(HO2)2]
_chemical_formula_sum '[Na20 Cu4 H8 O16]'
_cell_volume [655.2403]
_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 0.2410 0.0058 0.1393 1
Na Na1 4 0.0523 0.2500 0.4584 1
Na Na2 4 0.0634 0.7500 0.2925 1
Na Na3 4 0.0865 0.7500 0.7708 1
Cu Cu4 4 0.0025 0.2500 0.9759 1
H H5 8 0.2269 0.0056 0.3765 1
O O6 8 0.1215 0.0491 0.3243 1
O O7 4 0.1943 0.2500 0.0889 1
O O8 4 0.2287 0.7500 0.1213 1
] | 1.487 | 0.0 | 0.3919 | 0.0 |
MP | Dy8Ga3Co | data_[Dy16Ga6Co2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Ga 1.8100 1.3000 0.7600
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [10.0262]
_cell_length_b [10.0262]
_cell_length_c [6.9181]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Dy8Ga3Co]
_chemical_formula_sum '[Dy16 Ga6 Co2]'
_cell_volume [602.2635]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 6 0.0732 0.5366 0.2074 1
Dy Dy1 6 0.1727 0.3453 0.5104 1
Dy Dy2 2 0.0000 0.0000 0.2314 1
Dy Dy3 2 0.3333 0.6667 0.8276 1
Ga Ga4 6 0.1634 0.8366 0.9602 1
Co Co5 2 0.3333 0.6667 0.4445 1
] | 0.0 | 0.0 | 0.0 | 0.0 |
MP | SrPrAl3O7 | data_[Sr4Pr4Al12O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Pr 1.1300 1.8500 1.0600
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmm2]
_cell_length_a [11.2091]
_cell_length_b [11.2192]
_cell_length_c [5.2576]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [SrPrAl3O7]
_chemical_formula_sum '[Sr4 Pr4 Al12 O28]'
_cell_volume [661.1756]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.1615 0.5103 1
Pr Pr1 4 0.1628 0.5000 0.4885 1
Al Al2 4 0.0000 0.3585 0.9606 1
Al Al3 4 0.1442 0.0000 0.0390 1
Al Al4 4 0.2500 0.2500 0.0012 1
O O5 8 0.1263 0.2927 0.8119 1
O O6 8 0.2153 0.1236 0.1939 1
O O7 4 0.0000 0.3688 0.2931 1
O O8 4 0.1513 0.0000 0.7083 1
O O9 2 0.0000 0.0000 0.1661 1
O O10 2 0.0000 0.5000 0.8086 1
] | 4.297 | 0.0 | 0.6354 | 0.0 |
MP | Nd3GaFeS7 | data_[Nd6Ga2Fe2S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ga 1.8100 1.3000 0.7600
Fe 1.8300 1.4000 0.8525
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [9.9791]
_cell_length_b [9.9791]
_cell_length_c [6.1061]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Nd3GaFeS7]
_chemical_formula_sum '[Nd6 Ga2 Fe2 S14]'
_cell_volume [526.5909]
_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 6 0.1492 0.3756 0.0240 1
Ga Ga1 2 0.3333 0.6667 0.4462 1
Fe Fe2 2 0.0000 0.0000 0.3254 1
S S3 6 0.0919 0.5736 0.2959 1
S S4 6 0.0936 0.2320 0.5884 1
S S5 2 0.3333 0.6667 0.8165 1
] | 0.018 | 0.039 | 0.0168 | 0.0447 |
MP | Co2SiO4 | data_[Co16Si8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [Imma]
_cell_length_a [5.8231]
_cell_length_b [11.6222]
_cell_length_c [8.3744]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Co2SiO4]
_chemical_formula_sum '[Co16 Si8 O32]'
_cell_volume [566.7581]
_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
[
Co Co0 8 0.2500 0.1235 0.7500 1
Co Co1 4 0.0000 0.0000 0.0000 1
Co Co2 4 0.0000 0.2500 0.0259 1
Si Si3 8 0.0000 0.1214 0.3830 1
O O4 16 0.2355 0.1230 0.4922 1
O O5 8 0.0000 0.0129 0.2540 1
O O6 4 0.0000 0.2500 0.2831 1
O O7 4 0.0000 0.2500 0.7812 1
] | 1.308 | 0.046 | 0.3659 | 0.0509 |
MP | Ca11GaSb9 | data_[Ca44Ga4Sb36]
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
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Iba2]
_cell_length_a [11.8751]
_cell_length_b [12.5286]
_cell_length_c [16.8343]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [45]
_chemical_formula_structural [Ca11GaSb9]
_chemical_formula_sum '[Ca44 Ga4 Sb36]'
_cell_volume [2504.5697]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.0728 0.2773 0.0130 1
Ca Ca1 8 0.0917 0.2726 0.3319 1
Ca Ca2 8 0.1577 0.1731 0.6743 1
Ca Ca3 8 0.1811 0.4469 0.5467 1
Ca Ca4 8 0.1820 0.4426 0.8004 1
Ca Ca5 4 0.0000 0.0000 0.4986 1
Ga Ga6 4 0.0000 0.0000 0.2795 1
Sb Sb7 8 0.0363 0.3898 0.1755 1
Sb Sb8 8 0.1305 0.1160 0.1702 1
Sb Sb9 8 0.1454 0.1368 0.8621 1
Sb Sb10 8 0.1762 0.8205 0.9918 1
Sb Sb11 4 0.0000 0.5000 0.4217 1
] | 1.084 | 0.0 | 0.3297 | 0.0 |
MP | Pu(IO3)4 | data_[Pu2I8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pu 1.2800 1.7500 0.9675
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/n]
_cell_length_a [10.1410]
_cell_length_b [10.1410]
_cell_length_c [5.3938]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [86]
_chemical_formula_structural [Pu(IO3)4]
_chemical_formula_sum '[Pu2 I8 O24]'
_cell_volume [554.6984]
_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
[
Pu Pu0 2 0.0000 0.0000 0.5000 1
I I1 8 0.0017 0.2715 0.9694 1
O O2 8 0.0733 0.1523 0.1957 1
O O3 8 0.0782 0.1894 0.6996 1
O O4 8 0.0969 0.6206 0.5036 1
] | 0.091 | 0.001 | 0.0599 | 0.0024 |
MP | Pr2FeSbO7 | data_[Pr8Fe4Sb4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Fe 1.8300 1.4000 0.8525
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.4597]
_cell_length_b [7.5460]
_cell_length_c [10.5755]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Pr2FeSbO7]
_chemical_formula_sum '[Pr8 Fe4 Sb4 O28]'
_cell_volume [595.3048]
_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
[
Pr Pr0 4 0.0000 0.0000 0.0000 1
Pr Pr1 4 0.2500 0.2500 0.2500 1
Fe Fe2 4 0.2500 0.2500 0.7500 1
Sb Sb3 4 0.0000 0.0000 0.5000 1
O O4 16 0.1986 0.0405 0.6247 1
O O5 4 0.0000 0.2500 0.1262 1
O O6 4 0.0000 0.2500 0.4244 1
O O7 4 0.0000 0.2500 0.8330 1
] | 1.78 | 0.0 | 0.4297 | 0.0 |
MP | Li3TaO4 | data_[Li18Ta6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [6.0802]
_cell_length_b [6.0577]
_cell_length_c [12.9562]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.4446]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Li3TaO4]
_chemical_formula_sum '[Li18 Ta6 O24]'
_cell_volume [464.1260]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.1286 0.3759 0.0830 1
Li Li1 4 0.1727 0.1222 0.5908 1
Li Li2 4 0.3256 0.3749 0.4236 1
Li Li3 2 0.0000 0.1642 0.2500 1
Li Li4 2 0.0000 0.3885 0.7500 1
Li Li5 2 0.5000 0.1224 0.2500 1
Ta Ta6 4 0.3021 0.1227 0.9165 1
Ta Ta7 2 0.5000 0.4071 0.7500 1
O O8 4 0.0936 0.1131 0.4118 1
O O9 4 0.0980 0.3599 0.9209 1
O O10 4 0.2606 0.3884 0.2451 1
O O11 4 0.2718 0.1374 0.7591 1
O O12 4 0.4290 0.1129 0.0739 1
O O13 4 0.4348 0.3576 0.5926 1
] | 4.547 | 0.001 | 0.6494 | 0.0024 |
MP | Ba2In2S5 | data_[Ba16In16S40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
In 1.7800 1.5500 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [11.9940]
_cell_length_b [13.3990]
_cell_length_c [12.9249]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Ba2In2S5]
_chemical_formula_sum '[Ba16 In16 S40]'
_cell_volume [2077.1307]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.0053 0.1940 0.0256 1
Ba Ba1 8 0.2484 0.6912 0.7463 1
In In2 8 0.0574 0.5500 0.2009 1
In In3 8 0.2253 0.0277 0.4653 1
S S4 8 0.0020 0.7235 0.2219 1
S S5 8 0.0691 0.5700 0.8889 1
S S6 8 0.0940 0.0252 0.8785 1
S S7 8 0.2416 0.2089 0.4878 1
S S8 8 0.2428 0.0404 0.1436 1
] | 1.868 | 0.0 | 0.4402 | 0.0 |
MP | Ta9(FeS3)2 | data_[Ta18Fe4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Fe 1.8300 1.4000 0.8525
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [10.4358]
_cell_length_b [10.4358]
_cell_length_c [6.5923]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Ta9(FeS3)2]
_chemical_formula_sum '[Ta18 Fe4 S12]'
_cell_volume [621.7485]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 6 0.0000 0.4599 0.2460 1
Ta Ta1 6 0.1907 0.7353 0.5000 1
Ta Ta2 6 0.2169 0.7440 0.0000 1
Fe Fe3 4 0.3333 0.6667 0.2832 1
S S4 6 0.0000 0.7012 0.2335 1
S S5 3 0.0000 0.2767 0.0000 1
S S6 3 0.0000 0.2791 0.5000 1
] | 0.015 | 0.0 | 0.0146 | 0.0 |
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