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 | RbLiBr2 | data_[Rb4Li4Br8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Li 0.9800 1.4500 0.9000
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.4182]
_cell_length_b [15.3512]
_cell_length_c [7.7882]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [RbLiBr2]
_chemical_formula_sum '[Rb4 Li4 Br8]'
_cell_volume [528.2334]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.3727 0.7500 1
Li Li1 4 0.0000 0.1060 0.7500 1
Br Br2 4 0.0000 0.0000 0.0000 1
Br Br3 4 0.0000 0.3063 0.2500 1
] | 4.322 | 0.005 | 0.6368 | 0.0088 |
MP | LiMn4P7O24 | data_[Li2Mn8P14O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.3129]
_cell_length_b [10.4774]
_cell_length_c [10.7716]
_cell_angle_alpha [109.8670]
_cell_angle_beta [111.3307]
_cell_angle_gamma [105.6354]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiMn4P7O24]
_chemical_formula_sum '[Li2 Mn8 P14 O48]'
_cell_volume [911.2127]
_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 0.4408 0.7613 0.3392 1
Mn Mn1 2 0.0108 0.3818 0.0740 1
Mn Mn2 2 0.0130 0.1763 0.5860 1
Mn Mn3 2 0.4910 0.3360 0.1086 1
Mn Mn4 2 0.4969 0.1029 0.2578 1
P P5 2 0.1945 0.9368 0.2666 1
P P6 2 0.1949 0.6188 0.4346 1
P P7 2 0.2272 0.2071 0.2264 1
P P8 2 0.2511 0.3896 0.5239 1
P P9 2 0.2523 0.4529 0.9538 1
P P10 2 0.2632 0.0227 0.7569 1
P P11 2 0.2671 0.8130 0.8868 1
O O12 2 0.0911 0.6853 0.4629 1
O O13 2 0.1168 0.2415 0.1263 1
O O14 2 0.1211 0.0070 0.6263 1
O O15 2 0.1260 0.6777 0.8446 1
O O16 2 0.1300 0.4867 0.9975 1
O O17 2 0.1319 0.7857 0.1281 1
O O18 2 0.1347 0.0463 0.2068 1
O O19 2 0.1361 0.9280 0.3747 1
O O20 2 0.1427 0.2482 0.5071 1
O O21 2 0.1580 0.4756 0.4680 1
O O22 2 0.1681 0.3144 0.7949 1
O O23 2 0.1709 0.5574 0.2721 1
O O24 2 0.1942 0.8835 0.7834 1
O O25 2 0.3097 0.3307 0.4054 1
O O26 2 0.3357 0.1674 0.9033 1
O O27 2 0.3499 0.4241 0.0817 1
O O28 2 0.3574 0.9347 0.0522 1
O O29 2 0.3613 0.5940 0.9674 1
O O30 2 0.3659 0.2073 0.2041 1
O O31 2 0.3724 0.0163 0.3552 1
O O32 2 0.3724 0.7244 0.5346 1
O O33 2 0.3765 0.7685 0.8300 1
O O34 2 0.3793 0.0023 0.7021 1
O O35 2 0.3964 0.4943 0.6760 1
] | 0.903 | 0.034 | 0.2967 | 0.0402 |
MP | SmZnCuP2 | data_[Sm1Zn1Cu1P2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Zn 1.6500 1.3500 0.8800
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.0349]
_cell_length_b [4.0349]
_cell_length_c [6.6460]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [SmZnCuP2]
_chemical_formula_sum '[Sm1 Zn1 Cu1 P2]'
_cell_volume [93.7026]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 1 0.0000 0.0000 0.0149 1
Zn Zn1 1 0.6667 0.3333 0.6249 1
Cu Cu2 1 0.3333 0.6667 0.3618 1
P P3 1 0.3333 0.6667 0.7390 1
P P4 1 0.6667 0.3333 0.2594 1
] | 0.033 | 0.0 | 0.0272 | 0.0 |
MP | H8C3S2 | data_[H32C12S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2493]
_cell_length_b [11.0843]
_cell_length_c [8.1613]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0862]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C3S2]
_chemical_formula_sum '[H32 C12 S8]'
_cell_volume [619.7409]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0361 0.6764 0.2313 1
H H1 4 0.0751 0.1917 0.1024 1
H H2 4 0.2177 0.2106 0.3265 1
H H3 4 0.2337 0.6590 0.0437 1
H H4 4 0.2531 0.5135 0.9584 1
H H5 4 0.2588 0.5552 0.5860 1
H H6 4 0.4575 0.0263 0.2364 1
H H7 4 0.4941 0.0962 0.8859 1
C C8 4 0.0738 0.2254 0.2287 1
C C9 4 0.2217 0.6091 0.9241 1
C C10 4 0.4066 0.5626 0.6802 1
S S11 4 0.0273 0.1143 0.7227 1
S S12 4 0.4102 0.6710 0.8464 1
] | 3.994 | 0.067 | 0.6174 | 0.0682 |
MP | AlP | data_[Al4P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.5071]
_cell_length_b [5.5071]
_cell_length_c [5.5071]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [AlP]
_chemical_formula_sum '[Al4 P4]'
_cell_volume [167.0212]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.0000 0.0000 0.0000 1
P P1 4 0.2500 0.2500 0.7500 1
] | 1.629 | 0.0 | 0.4108 | 0.0 |
MP | K3P4H5O14 | data_[K12P16H20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.4588]
_cell_length_b [9.0435]
_cell_length_c [11.1138]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.2876]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K3P4H5O14]
_chemical_formula_sum '[K12 P16 H20 O56]'
_cell_volume [1358.1293]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.1518 0.0564 0.8843 1
K K1 4 0.0000 0.4388 0.7500 1
P P2 8 0.0316 0.2391 0.4839 1
P P3 8 0.1793 0.3058 0.1929 1
H H4 8 0.1716 0.3214 0.5517 1
H H5 8 0.2482 0.0251 0.2308 1
H H6 4 0.0000 0.0000 0.0000 1
O O7 8 0.0105 0.0784 0.4227 1
O O8 8 0.0680 0.2550 0.6468 1
O O9 8 0.0686 0.3347 0.1389 1
O O10 8 0.0993 0.3151 0.4532 1
O O11 8 0.1760 0.3169 0.0550 1
O O12 8 0.2186 0.1624 0.2880 1
O O13 8 0.2388 0.4381 0.3123 1
] | 5.414 | 0.002 | 0.6931 | 0.0042 |
MP | KGdPdO3 | data_[K4Gd4Pd4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Gd 1.2000 1.8000 1.0750
Pd 2.2000 1.4000 0.8462
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.1699]
_cell_length_b [3.9395]
_cell_length_c [7.5501]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3536]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KGdPdO3]
_chemical_formula_sum '[K4 Gd4 Pd4 O12]'
_cell_volume [379.4975]
_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 0.1446 0.5000 0.5647 1
Gd Gd1 4 0.1502 0.5000 0.0762 1
Pd Pd2 4 0.0078 0.0000 0.7772 1
O O3 4 0.0070 0.5000 0.8191 1
O O4 4 0.1529 0.0000 0.2688 1
O O5 4 0.1717 0.0000 0.8706 1
] | 0.715 | 0.036 | 0.2576 | 0.042 |
MP | NaGdTiO4 | data_[Na2Gd2Ti2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Gd 1.2000 1.8000 1.0750
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.7419]
_cell_length_b [3.7419]
_cell_length_c [12.9122]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [NaGdTiO4]
_chemical_formula_sum '[Na2 Gd2 Ti2 O8]'
_cell_volume [180.7952]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.5000 0.4168 1
Gd Gd1 2 0.0000 0.5000 0.1058 1
Ti Ti2 2 0.0000 0.5000 0.7335 1
O O3 4 0.0000 0.0000 0.2283 1
O O4 2 0.0000 0.5000 0.5964 1
O O5 2 0.0000 0.5000 0.9336 1
] | 0.037 | 0.026 | 0.0298 | 0.0325 |
MP | LiHfHg2 | data_[Li2Hf2Hg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Hf 1.3000 1.5500 0.8500
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.4006]
_cell_length_b [11.7064]
_cell_length_c [16.5479]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [LiHfHg2]
_chemical_formula_sum '[Li2 Hf2 Hg4]'
_cell_volume [2208.4798]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1
Hf Hf1 2 0.0000 0.5000 0.5000 1
Hg Hg2 4 0.2401 0.0000 0.0000 1
] | 0.05 | 1.864 | 0.0377 | 0.6342 |
MP | NaAl(SiO3)2 | data_[Na4Al4Si8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
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 [9.5638]
_cell_length_b [8.6670]
_cell_length_c [5.2924]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7792]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaAl(SiO3)2]
_chemical_formula_sum '[Na4 Al4 Si8 O24]'
_cell_volume [417.7293]
_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 0.3000 0.7500 1
Al Al1 4 0.0000 0.0950 0.2500 1
Si Si2 8 0.2102 0.4067 0.2745 1
O O3 8 0.1087 0.0758 0.6268 1
O O4 8 0.1385 0.2375 0.2090 1
O O5 8 0.1475 0.4942 0.4945 1
] | 5.225 | 0.031 | 0.6842 | 0.0374 |
MP | LiV3O4 | data_[Li4V12O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmm2]
_cell_length_a [6.0355]
_cell_length_b [8.7093]
_cell_length_c [6.0363]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [LiV3O4]
_chemical_formula_sum '[Li4 V12 O16]'
_cell_volume [317.2980]
_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 0.0000 0.0000 0.4948 1
Li Li1 2 0.0000 0.5000 0.0055 1
V V2 4 0.2500 0.2500 0.2501 1
V V3 4 0.2500 0.2500 0.7492 1
V V4 2 0.0000 0.0000 0.9982 1
V V5 2 0.0000 0.5000 0.5054 1
O O6 4 0.0000 0.2446 0.9921 1
O O7 4 0.0000 0.2512 0.5073 1
O O8 4 0.2414 0.0000 0.2412 1
O O9 4 0.2420 0.0000 0.7588 1
] | 0.426 | 0.019 | 0.1843 | 0.0254 |
MP | K4MoO5 | data_[K24Mo6O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.3582]
_cell_length_b [10.3409]
_cell_length_c [17.1326]
_cell_angle_alpha [94.2937]
_cell_angle_beta [92.5559]
_cell_angle_gamma [96.1280]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K4MoO5]
_chemical_formula_sum '[K24 Mo6 O30]'
_cell_volume [1115.3064]
_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
[
K K0 2 0.0094 0.5111 0.1792 1
K K1 2 0.0580 0.0799 0.4163 1
K K2 2 0.0756 0.6920 0.0040 1
K K3 2 0.0762 0.8510 0.2186 1
K K4 2 0.2306 0.0379 0.0579 1
K K5 2 0.2458 0.4547 0.4285 1
K K6 2 0.2669 0.9043 0.8528 1
K K7 2 0.2785 0.6141 0.6537 1
K K8 2 0.4332 0.4105 0.0945 1
K K9 2 0.4465 0.9988 0.6799 1
K K10 2 0.4495 0.6626 0.2896 1
K K11 2 0.4585 0.7974 0.4956 1
Mo Mo12 2 0.0634 0.2741 0.5921 1
Mo Mo13 2 0.2179 0.2339 0.2492 1
Mo Mo14 2 0.4000 0.2433 0.9034 1
O O15 2 0.0378 0.3807 0.6835 1
O O16 2 0.0479 0.8065 0.7121 1
O O17 2 0.0705 0.6834 0.4992 1
O O18 2 0.0856 0.2605 0.1463 1
O O19 2 0.1401 0.1346 0.9241 1
O O20 2 0.1837 0.8388 0.3806 1
O O21 2 0.2150 0.1278 0.5823 1
O O22 2 0.2729 0.3959 0.9269 1
O O23 2 0.3245 0.3833 0.5731 1
O O24 2 0.3403 0.6589 0.1242 1
O O25 2 0.3437 0.0946 0.2056 1
O O26 2 0.3519 0.4047 0.2526 1
O O27 2 0.3607 0.2179 0.3509 1
O O28 2 0.3732 0.1607 0.8024 1
O O29 2 0.4582 0.8200 0.0115 1
] | 3.168 | 0.0 | 0.5612 | 0.0 |
MP | Cu2(SO4)3 | data_[Cu12S18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [8.1859]
_cell_length_b [8.1859]
_cell_length_c [22.3472]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Cu2(SO4)3]
_chemical_formula_sum '[Cu12 S18 O72]'
_cell_volume [1296.8234]
_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
[
Cu Cu0 6 0.0000 0.0000 0.1459 1
Cu Cu1 6 0.0000 0.0000 0.3463 1
S S2 18 0.0002 0.7092 0.2511 1
O O3 18 0.0100 0.7992 0.1929 1
O O4 18 0.0456 0.2138 0.0886 1
O O5 18 0.0911 0.2346 0.7014 1
O O6 18 0.0928 0.2301 0.4001 1
] | 0.114 | 0.0 | 0.0711 | 0.0 |
MP | KCoP2H5O9 | data_[K4Co4P8H20O36]
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
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [15.6488]
_cell_length_b [6.5362]
_cell_length_c [7.8469]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [KCoP2H5O9]
_chemical_formula_sum '[K4 Co4 P8 H20 O36]'
_cell_volume [802.6097]
_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 0.0350 0.8809 0.7478 1
Co Co1 4 0.1953 0.0621 0.2502 1
P P2 4 0.1358 0.3666 0.5579 1
P P3 4 0.1376 0.3579 0.9367 1
H H4 4 0.0103 0.5039 0.9931 1
H H5 4 0.0991 0.7182 0.3520 1
H H6 4 0.0997 0.7200 0.1506 1
H H7 4 0.2321 0.9025 0.6460 1
H H8 4 0.2329 0.9015 0.8558 1
O O9 4 0.0742 0.5486 0.5282 1
O O10 4 0.0760 0.5475 0.9680 1
O O11 4 0.1029 0.8101 0.2515 1
O O12 4 0.1128 0.2744 0.7487 1
O O13 4 0.1157 0.1836 0.0561 1
O O14 4 0.1157 0.1862 0.4412 1
O O15 4 0.2179 0.8237 0.7505 1
O O16 4 0.2292 0.4317 0.5608 1
O O17 4 0.2292 0.4316 0.9390 1
] | 3.437 | 0.002 | 0.5808 | 0.0042 |
MP | Lu2S3 | data_[Lu12S18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3cm]
_cell_length_a [6.7409]
_cell_length_b [6.7409]
_cell_length_c [18.4407]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [185]
_chemical_formula_structural [Lu2S3]
_chemical_formula_sum '[Lu12 S18]'
_cell_volume [725.6795]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 4 0.3333 0.6667 0.7922 1
Lu Lu1 4 0.3333 0.6667 0.9904 1
Lu Lu2 2 0.0000 0.0000 0.1590 1
Lu Lu3 2 0.0000 0.0000 0.4579 1
S S4 6 0.0000 0.3032 0.5533 1
S S5 6 0.0000 0.3437 0.2222 1
S S6 6 0.0000 0.3654 0.8948 1
] | 2.406 | 0.039 | 0.4968 | 0.0447 |
MP | LiMn2P3O10 | data_[Li4Mn8P12O40]
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 [C2/c]
_cell_length_a [14.1371]
_cell_length_b [8.6951]
_cell_length_c [9.1056]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.0306]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiMn2P3O10]
_chemical_formula_sum '[Li4 Mn8 P12 O40]'
_cell_volume [938.3909]
_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 0.0889 0.2500 1
Mn Mn1 8 0.2303 0.0219 0.0457 1
P P2 8 0.1279 0.1974 0.6836 1
P P3 4 0.0000 0.4195 0.7500 1
O O4 8 0.0184 0.3062 0.6266 1
O O5 8 0.1055 0.4899 0.3701 1
O O6 8 0.1124 0.1437 0.5113 1
O O7 8 0.1202 0.0597 0.7831 1
O O8 8 0.2347 0.2916 0.7979 1
] | 3.689 | 0.044 | 0.598 | 0.0492 |
MP | TaTlS3 | data_[Ta4Tl4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Tl 1.6200 1.9000 1.3325
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.4271]
_cell_length_b [3.5235]
_cell_length_c [14.7247]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TaTlS3]
_chemical_formula_sum '[Ta4 Tl4 S12]'
_cell_volume [489.0970]
_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 0.1591 0.2500 0.5696 1
Tl Tl1 4 0.0166 0.7500 0.8275 1
S S2 4 0.0228 0.2500 0.4038 1
S S3 4 0.1931 0.2500 0.0016 1
S S4 4 0.2489 0.2500 0.7119 1
] | 0.596 | 0.001 | 0.2298 | 0.0024 |
MP | LiP2WO7 | data_[Li2P4W2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
P 2.1900 1.0000 0.5500
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.5758]
_cell_length_b [6.6268]
_cell_length_c [6.8639]
_cell_angle_alpha [66.2537]
_cell_angle_beta [82.9987]
_cell_angle_gamma [81.1808]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiP2WO7]
_chemical_formula_sum '[Li2 P4 W2 O14]'
_cell_volume [269.9501]
_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 0.0998 0.6820 0.8397 1
P P1 2 0.1388 0.2244 0.7623 1
P P2 2 0.3919 0.3537 0.3376 1
W W3 2 0.3431 0.8995 0.2281 1
O O4 2 0.0090 0.9212 0.2632 1
O O5 2 0.0486 0.3789 0.8690 1
O O6 2 0.2319 0.3753 0.5316 1
O O7 2 0.2972 0.2155 0.2498 1
O O8 2 0.3296 0.0612 0.8758 1
O O9 2 0.3960 0.5929 0.1793 1
O O10 2 0.3964 0.7509 0.5685 1
] | 3.508 | 0.047 | 0.5857 | 0.0518 |
MP | Tb7CoI12 | data_[Tb21Co3I36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Co 1.8800 1.3500 0.7683
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [15.7290]
_cell_length_b [15.7290]
_cell_length_c [10.9957]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Tb7CoI12]
_chemical_formula_sum '[Tb21 Co3 I36]'
_cell_volume [2355.8964]
_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
[
Tb Tb0 18 0.0422 0.8878 0.8654 1
Tb Tb1 3 0.0000 0.0000 0.5000 1
Co Co2 3 0.0000 0.0000 0.0000 1
I I3 18 0.0197 0.4331 0.6586 1
I I4 18 0.0497 0.8732 0.3374 1
] | 0.276 | 0.0 | 0.1365 | 0.0 |
MP | Ba3TiFe2O9 | data_[Ba6Ti2Fe4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [5.7745]
_cell_length_b [5.7745]
_cell_length_c [14.1185]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Ba3TiFe2O9]
_chemical_formula_sum '[Ba6 Ti2 Fe4 O18]'
_cell_volume [407.7128]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.2475 1
Ba Ba1 2 0.3333 0.6667 0.0968 1
Ba Ba2 2 0.3333 0.6667 0.4169 1
Ti Ti3 2 0.3333 0.6667 0.8518 1
Fe Fe4 2 0.0000 0.0000 0.0018 1
Fe Fe5 2 0.3333 0.6667 0.6580 1
O O6 6 0.0398 0.5199 0.7447 1
O O7 6 0.1676 0.3352 0.9163 1
O O8 6 0.1711 0.3421 0.5814 1
] | 0.246 | 0.0 | 0.1257 | 0.0 |
MP | TaTiNb2 | data_[Ta2Ti2Nb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Ti 1.5400 1.4000 0.8517
Nb 1.6000 1.4500 0.8200
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.3452]
_cell_length_b [11.2284]
_cell_length_c [15.8662]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [TaTiNb2]
_chemical_formula_sum '[Ta2 Ti2 Nb4]'
_cell_volume [1664.8819]
_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 2 0.0000 0.5000 0.5000 1
Ti Ti1 2 0.0000 0.0000 0.0000 1
Nb Nb2 4 0.2457 0.0000 0.0000 1
] | 0.1 | 4.424 | 0.0644 | 0.9269 |
MP | Na6MgO4 | data_[Na12Mg2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/nmc]
_cell_length_a [7.4960]
_cell_length_b [7.4960]
_cell_length_c [5.5085]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [137]
_chemical_formula_structural [Na6MgO4]
_chemical_formula_sum '[Na12 Mg2 O8]'
_cell_volume [309.5196]
_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 8 0.2127 0.2127 0.0000 1
Na Na1 4 0.0000 0.5000 0.4214 1
Mg Mg2 2 0.0000 0.0000 0.5000 1
O O3 8 0.0000 0.2410 0.6844 1
] | 2.319 | 0.019 | 0.4883 | 0.0254 |
MP | AsSXeNF10 | data_[As8S8Xe8N8F80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
Xe 2.6000 2.16 0.6200
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.1013]
_cell_length_b [12.7894]
_cell_length_c [16.7879]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [AsSXeNF10]
_chemical_formula_sum '[As8 S8 Xe8 N8 F80]'
_cell_volume [1954.1058]
_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
[
As As0 8 0.2227 0.0903 0.1367 1
S S1 8 0.2106 0.1590 0.4384 1
Xe Xe2 8 0.0515 0.1833 0.7924 1
N N3 8 0.1863 0.2457 0.8960 1
F F4 8 0.0321 0.0860 0.1585 1
F F5 8 0.0660 0.6251 0.7998 1
F F6 8 0.0855 0.5959 0.1154 1
F F7 8 0.1102 0.1251 0.5079 1
F F8 8 0.1436 0.6565 0.4848 1
F F9 8 0.1857 0.0645 0.0349 1
F F10 8 0.2098 0.2267 0.1175 1
F F11 8 0.2235 0.0509 0.3980 1
F F12 8 0.2376 0.5454 0.6558 1
F F13 8 0.2384 0.6186 0.2380 1
] | 2.996 | 0.3 | 0.5479 | 0.2088 |
MP | RbMg30AlO32 | data_[Rb1Mg30Al1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.6122]
_cell_length_b [8.6122]
_cell_length_c [8.5525]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [RbMg30AlO32]
_chemical_formula_sum '[Rb1 Mg30 Al1 O32]'
_cell_volume [634.3467]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 1 0.0000 0.0000 0.5000 1
Mg Mg1 8 0.0000 0.2546 0.2493 1
Mg Mg2 8 0.2502 0.5000 0.2511 1
Mg Mg3 4 0.2504 0.2504 0.0000 1
Mg Mg4 4 0.2529 0.2529 0.5000 1
Mg Mg5 2 0.0000 0.5000 0.0000 1
Mg Mg6 2 0.0000 0.5000 0.5000 1
Mg Mg7 1 0.5000 0.5000 0.0000 1
Mg Mg8 1 0.5000 0.5000 0.5000 1
Al Al9 1 0.0000 0.0000 0.0000 1
O O10 8 0.2490 0.2490 0.2499 1
O O11 4 0.0000 0.2415 0.0000 1
O O12 4 0.0000 0.2786 0.5000 1
O O13 4 0.0000 0.5000 0.2420 1
O O14 4 0.2492 0.5000 0.0000 1
O O15 4 0.2550 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2108 1
O O17 2 0.5000 0.5000 0.2477 1
] | 3.952 | 0.078 | 0.6148 | 0.0768 |
MP | LiS | data_[Li8S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [4.7791]
_cell_length_b [4.7791]
_cell_length_c [13.9699]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [LiS]
_chemical_formula_sum '[Li8 S8]'
_cell_volume [319.0640]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.2767 1
Li Li1 4 0.0000 0.5000 0.0000 1
S S2 8 0.1575 0.1575 0.1209 1
] | 0.429 | 0.212 | 0.1852 | 0.1628 |
MP | Sn2PClO4 | data_[Sn8P4Cl4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [13.7995]
_cell_length_b [8.9351]
_cell_length_c [4.8273]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [Sn2PClO4]
_chemical_formula_sum '[Sn8 P4 Cl4 O16]'
_cell_volume [595.2010]
_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
[
Sn Sn0 8 0.1134 0.3015 0.4688 1
P P1 4 0.2500 0.1366 0.9470 1
Cl Cl2 4 0.0000 0.0000 0.5445 1
O O3 8 0.1565 0.2021 0.0732 1
O O4 4 0.2500 0.1760 0.6287 1
O O5 4 0.2500 0.4619 0.4708 1
] | 2.571 | 0.0 | 0.512 | 0.0 |
MP | NaEuAsS4 | data_[Na4Eu4As4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Eu 1.2000 1.8500 1.1985
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [10.0148]
_cell_length_b [10.0296]
_cell_length_c [6.8457]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [NaEuAsS4]
_chemical_formula_sum '[Na4 Eu4 As4 S16]'
_cell_volume [687.6155]
_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 0.2500 0.1854 0.5924 1
Eu Eu1 4 0.0000 0.0000 0.0382 1
As As2 4 0.2500 0.2850 0.0649 1
S S3 8 0.0677 0.2848 0.8833 1
S S4 4 0.2500 0.0888 0.2163 1
S S5 4 0.2500 0.4367 0.3043 1
] | 0.023 | 0.0 | 0.0205 | 0.0 |
MP | B2O3 | data_[B8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [7.8756]
_cell_length_b [4.6696]
_cell_length_c [4.1695]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [B2O3]
_chemical_formula_sum '[B8 O12]'
_cell_volume [153.3378]
_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
[
B B0 8 0.1654 0.3418 0.0675 1
O O1 8 0.2111 0.3709 0.4169 1
O O2 4 0.0000 0.2594 0.0037 1
] | 8.375 | 0.006 | 0.8042 | 0.0101 |
MP | NdLuO3 | data_[Nd4Lu4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Lu 1.2700 1.7500 1.0010
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.9796]
_cell_length_b [8.3271]
_cell_length_c [5.7317]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NdLuO3]
_chemical_formula_sum '[Nd4 Lu4 O12]'
_cell_volume [285.3956]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.0546 0.7500 0.5145 1
Lu Lu1 4 0.0000 0.0000 0.0000 1
O O2 8 0.1911 0.0650 0.3112 1
O O3 4 0.0541 0.2500 0.8760 1
] | 4.887 | 0.023 | 0.6674 | 0.0295 |
MP | ZnS | data_[Zn8S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [3.8534]
_cell_length_b [3.8534]
_cell_length_c [25.1896]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [ZnS]
_chemical_formula_sum '[Zn8 S8]'
_cell_volume [323.9230]
_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
[
Zn Zn0 2 0.0000 0.0000 0.0000 1
Zn Zn1 2 0.3333 0.6667 0.1250 1
Zn Zn2 2 0.3333 0.6667 0.3750 1
Zn Zn3 2 0.3333 0.6667 0.7500 1
S S4 2 0.0000 0.0000 0.0938 1
S S5 2 0.3333 0.6667 0.2187 1
S S6 2 0.3333 0.6667 0.4688 1
S S7 2 0.3333 0.6667 0.8438 1
] | 2.034 | 0.001 | 0.4589 | 0.0024 |
MP | Nd8Sb2S15 | data_[Nd64Sb16S120]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I4_1cd]
_cell_length_a [15.7443]
_cell_length_b [15.7443]
_cell_length_c [19.8348]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [110]
_chemical_formula_structural [Nd8Sb2S15]
_chemical_formula_sum '[Nd64 Sb16 S120]'
_cell_volume [4916.6932]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 16 0.0196 0.1540 0.6852 1
Nd Nd1 16 0.0200 0.3493 0.5673 1
Nd Nd2 16 0.1375 0.2925 0.3189 1
Nd Nd3 16 0.1430 0.1495 0.4996 1
Sb Sb4 16 0.1038 0.2159 0.9026 1
S S5 16 0.0235 0.3279 0.2053 1
S S6 16 0.0264 0.1726 0.0499 1
S S7 16 0.0371 0.3537 0.8709 1
S S8 16 0.0390 0.8483 0.8767 1
S S9 16 0.1571 0.3333 0.4656 1
S S10 16 0.1592 0.2531 0.6256 1
S S11 16 0.1608 0.1722 0.7880 1
S S12 8 0.0000 0.0000 0.2493 1
] | 1.831 | 0.0 | 0.4358 | 0.0 |
MP | Na2BiPCO7 | data_[Na4Bi2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Bi 2.0200 1.6000 1.0350
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 [5.3016]
_cell_length_b [6.9973]
_cell_length_c [9.4203]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8585]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na2BiPCO7]
_chemical_formula_sum '[Na4 Bi2 P2 C2 O14]'
_cell_volume [349.2851]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.2332 0.5102 0.2132 1
Bi Bi1 2 0.2240 0.7500 0.6194 1
P P2 2 0.2766 0.2500 0.5974 1
C C3 2 0.2710 0.7500 0.9146 1
O O4 4 0.1438 0.0722 0.6606 1
O O5 2 0.0518 0.7500 0.8421 1
O O6 2 0.2329 0.2500 0.4302 1
O O7 2 0.2849 0.7500 0.0474 1
O O8 2 0.4364 0.7500 0.3699 1
O O9 2 0.4717 0.7500 0.8340 1
] | 3.66 | 0.0 | 0.596 | 0.0 |
MP | CaSO4 | data_[Ca4S4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.9040]
_cell_length_b [5.3958]
_cell_length_c [6.8852]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CaSO4]
_chemical_formula_sum '[Ca4 S4 O16]'
_cell_volume [293.6409]
_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 0.1906 0.2500 0.1758 1
S S1 4 0.0531 0.2500 0.6755 1
O O2 8 0.0649 0.0232 0.8015 1
O O3 4 0.1112 0.7500 0.4248 1
O O4 4 0.1975 0.2500 0.5371 1
] | 5.965 | 0.056 | 0.7176 | 0.0594 |
MP | TbPtF7 | data_[Tb4Pt4F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Pt 2.2800 1.3500 0.8050
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.9716]
_cell_length_b [5.5461]
_cell_length_c [12.0378]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.7049]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TbPtF7]
_chemical_formula_sum '[Tb4 Pt4 F28]'
_cell_volume [530.2989]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.1847 0.2365 0.7631 1
Pt Pt1 4 0.2727 0.7412 0.5414 1
F F2 4 0.0263 0.7373 0.4475 1
F F3 4 0.0315 0.5947 0.2315 1
F F4 4 0.2591 0.5498 0.6746 1
F F5 4 0.2699 0.0345 0.6324 1
F F6 4 0.2811 0.0579 0.9567 1
F F7 4 0.2896 0.5615 0.9124 1
F F8 4 0.4800 0.2329 0.8620 1
] | 2.174 | 0.0 | 0.4737 | 0.0 |
MP | Li5MnO4 | data_[Li40Mn8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.8441]
_cell_length_b [9.4743]
_cell_length_c [9.4676]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Li5MnO4]
_chemical_formula_sum '[Li40 Mn8 O32]'
_cell_volume [793.3017]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1126 0.6175 0.3384 1
Li Li1 8 0.1130 0.1068 0.6393 1
Li Li2 8 0.1241 0.1417 0.3797 1
Li Li3 8 0.1562 0.1305 0.1119 1
Li Li4 8 0.1660 0.6183 0.8910 1
Mn Mn5 8 0.0947 0.6404 0.6183 1
O O6 8 0.0062 0.7412 0.9805 1
O O7 8 0.0417 0.5004 0.7513 1
O O8 8 0.2285 0.5276 0.4965 1
O O9 8 0.2388 0.7457 0.7397 1
] | 0.812 | 0.043 | 0.2785 | 0.0483 |
MP | Mn4P2O9 | data_[Mn16P8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7752]
_cell_length_b [11.7062]
_cell_length_c [9.6533]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.8076]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Mn4P2O9]
_chemical_formula_sum '[Mn16 P8 O36]'
_cell_volume [743.5001]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0429 0.5999 0.8810 1
Mn Mn1 4 0.1854 0.6033 0.5337 1
Mn Mn2 4 0.2362 0.1192 0.2526 1
Mn Mn3 4 0.4684 0.1319 0.6795 1
P P4 4 0.2392 0.6298 0.1847 1
P P5 4 0.2945 0.1714 0.9254 1
O O6 4 0.1081 0.6201 0.2964 1
O O7 4 0.1400 0.7128 0.0602 1
O O8 4 0.1652 0.0975 0.0065 1
O O9 4 0.1808 0.1912 0.7642 1
O O10 4 0.2305 0.5101 0.1063 1
O O11 4 0.2472 0.5581 0.7652 1
O O12 4 0.3265 0.2048 0.4838 1
O O13 4 0.4563 0.6690 0.2560 1
O O14 4 0.4918 0.1095 0.9183 1
] | 2.527 | 0.026 | 0.508 | 0.0325 |
MP | LiCuPO4 | data_[Li12Cu12P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.2610]
_cell_length_b [7.4357]
_cell_length_c [17.0596]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.8453]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiCuPO4]
_chemical_formula_sum '[Li12 Cu12 P12 O48]'
_cell_volume [934.9744]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.1388 0.7393 0.0904 1
Li Li1 4 0.1796 0.2242 0.2716 1
Li Li2 4 0.4601 0.2325 0.0803 1
Cu Cu3 4 0.1606 0.5269 0.4121 1
Cu Cu4 4 0.2166 0.5160 0.9393 1
Cu Cu5 4 0.4913 0.1070 0.2573 1
P P6 4 0.1311 0.1791 0.5923 1
P P7 4 0.1857 0.6857 0.7703 1
P P8 4 0.4737 0.6815 0.5711 1
O O9 4 0.0294 0.6915 0.4627 1
O O10 4 0.0524 0.0021 0.6105 1
O O11 4 0.0746 0.6929 0.3012 1
O O12 4 0.0822 0.6353 0.6731 1
O O13 4 0.2393 0.1313 0.5402 1
O O14 4 0.2428 0.5120 0.8290 1
O O15 4 0.2628 0.2352 0.1801 1
O O16 4 0.3208 0.1360 0.8788 1
O O17 4 0.3599 0.5068 0.5346 1
O O18 4 0.3708 0.7184 0.2932 1
O O19 4 0.4050 0.7363 0.1346 1
O O20 4 0.4331 0.6855 0.9944 1
] | 0.06 | 0.104 | 0.0434 | 0.0957 |
MP | La2WO6 | data_[La16W8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.0619]
_cell_length_b [11.7045]
_cell_length_c [5.6809]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.1813]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [La2WO6]
_chemical_formula_sum '[La16 W8 O48]'
_cell_volume [1083.8651]
_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 8 0.1747 0.1152 0.3884 1
La La1 4 0.0000 0.1107 0.7500 1
La La2 4 0.0000 0.3690 0.2500 1
W W3 8 0.1521 0.3517 0.9360 1
O O4 8 0.0786 0.2415 0.0798 1
O O5 8 0.0803 0.4624 0.9767 1
O O6 8 0.0928 0.0137 0.5777 1
O O7 8 0.1055 0.2784 0.6331 1
O O8 8 0.2281 0.4460 0.8541 1
O O9 8 0.2303 0.2971 0.2226 1
] | 3.262 | 0.031 | 0.5682 | 0.0374 |
MP | MnFe3(PO4)4 | data_[Mn2Fe6P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [7.7388]
_cell_length_b [9.9372]
_cell_length_c [7.7264]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.2766]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [MnFe3(PO4)4]
_chemical_formula_sum '[Mn2 Fe6 P8 O32]'
_cell_volume [582.7061]
_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 0.5955 0.4648 0.3402 1
Fe Fe1 2 0.1051 0.4758 0.8628 1
Fe Fe2 2 0.3904 0.0230 0.6407 1
Fe Fe3 2 0.8902 0.0238 0.1394 1
P P4 2 0.1659 0.1517 0.9152 1
P P5 2 0.3349 0.3497 0.5878 1
P P6 2 0.6647 0.1528 0.4148 1
P P7 2 0.8362 0.3486 0.0836 1
O O8 2 0.0117 0.1294 0.7615 1
O O9 2 0.1377 0.0771 0.0880 1
O O10 2 0.1626 0.4227 0.6163 1
O O11 2 0.2025 0.3016 0.9488 1
O O12 2 0.3051 0.1991 0.5570 1
O O13 2 0.3381 0.0758 0.8873 1
O O14 2 0.3603 0.4232 0.4142 1
O O15 2 0.4918 0.3716 0.7408 1
O O16 2 0.5108 0.1318 0.2603 1
O O17 2 0.6367 0.0792 0.5879 1
O O18 2 0.6636 0.4222 0.1113 1
O O19 2 0.6985 0.3040 0.4494 1
O O20 2 0.8022 0.1973 0.0523 1
O O21 2 0.8373 0.0790 0.3872 1
O O22 2 0.8693 0.4196 0.9126 1
O O23 2 0.9889 0.3695 0.2406 1
] | 0.237 | 0.032 | 0.1224 | 0.0383 |
MP | As2Se3(NF6)2 | data_[As8Se12N8F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [13.0938]
_cell_length_b [8.8603]
_cell_length_c [11.1800]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3716]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [As2Se3(NF6)2]
_chemical_formula_sum '[As8 Se12 N8 F48]'
_cell_volume [1296.6791]
_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
[
As As0 4 0.1349 0.6168 0.2490 1
As As1 2 0.0000 0.0934 0.5000 1
As As2 2 0.0000 0.0984 0.0000 1
Se Se3 4 0.1399 0.4326 0.7534 1
Se Se4 4 0.2107 0.7314 0.6434 1
Se Se5 4 0.2138 0.7349 0.8584 1
N N6 4 0.1680 0.5483 0.6291 1
N N7 4 0.1718 0.5520 0.8755 1
F F8 4 0.0217 0.7245 0.2490 1
F F9 4 0.0692 0.9515 0.5793 1
F F10 4 0.0708 0.2348 0.5788 1
F F11 4 0.0769 0.9572 0.9349 1
F F12 4 0.0784 0.2402 0.9356 1
F F13 4 0.0813 0.1012 0.1291 1
F F14 4 0.0823 0.4968 0.1372 1
F F15 4 0.0872 0.4966 0.3610 1
F F16 4 0.0935 0.0949 0.3878 1
F F17 4 0.1881 0.7338 0.1376 1
F F18 4 0.1926 0.7336 0.3606 1
F F19 4 0.2499 0.0037 0.7512 1
] | 2.351 | 0.108 | 0.4915 | 0.0985 |
MP | CuH10(CO4)2 | data_[Cu4H40C8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0874]
_cell_length_b [8.1895]
_cell_length_c [13.8302]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.1094]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH10(CO4)2]
_chemical_formula_sum '[Cu4 H40 C8 O32]'
_cell_volume [829.4364]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.0000 0.0000 0.0000 1
Cu Cu1 2 0.5000 0.0000 0.5000 1
H H2 4 0.0205 0.6157 0.7110 1
H H3 4 0.0862 0.1791 0.6731 1
H H4 4 0.1616 0.1981 0.4560 1
H H5 4 0.2132 0.5326 0.7320 1
H H6 4 0.2220 0.0416 0.7494 1
H H7 4 0.2490 0.7232 0.2247 1
H H8 4 0.3153 0.1978 0.2935 1
H H9 4 0.3363 0.6986 0.5438 1
H H10 4 0.4147 0.6699 0.3311 1
H H11 4 0.4855 0.1059 0.2879 1
C C12 4 0.2223 0.7269 0.9877 1
C C13 4 0.2761 0.2268 0.0110 1
O O14 4 0.0611 0.7138 0.4506 1
O O15 4 0.1185 0.6121 0.6852 1
O O16 4 0.1572 0.1467 0.7486 1
O O17 4 0.2467 0.0861 0.0386 1
O O18 4 0.2522 0.5861 0.9606 1
O O19 4 0.3394 0.6315 0.2574 1
O O20 4 0.3865 0.0936 0.3121 1
O O21 4 0.4375 0.2150 0.5467 1
] | 0.269 | 0.097 | 0.134 | 0.0907 |
MP | Na2Ge2Se5 | data_[Na16Ge16Se40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ge 2.0100 1.2500 0.7700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [13.5203]
_cell_length_b [13.8147]
_cell_length_c [11.2660]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Na2Ge2Se5]
_chemical_formula_sum '[Na16 Ge16 Se40]'
_cell_volume [2104.2428]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.1450 0.0000 0.0000 1
Na Na1 8 0.1743 0.2498 0.7500 1
Ge Ge2 8 0.0000 0.2552 0.0801 1
Ge Ge3 8 0.1400 0.4536 0.2500 1
Se Se4 16 0.1492 0.3513 0.0760 1
Se Se5 8 0.0000 0.1569 0.5874 1
Se Se6 8 0.2187 0.0490 0.2500 1
Se Se7 4 0.0000 0.1502 0.2500 1
Se Se8 4 0.0000 0.4419 0.7500 1
] | 1.854 | 0.007 | 0.4385 | 0.0115 |
MP | Co5Se4(BrO6)2 | data_[Co5Se4Br2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Se 2.5500 1.1500 1.0133
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.5649]
_cell_length_b [7.8846]
_cell_length_c [7.9710]
_cell_angle_alpha [66.2609]
_cell_angle_beta [73.6848]
_cell_angle_gamma [81.3189]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Co5Se4(BrO6)2]
_chemical_formula_sum '[Co5 Se4 Br2 O12]'
_cell_volume [362.1354]
_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
[
Co Co0 2 0.1177 0.6960 0.4289 1
Co Co1 2 0.3237 0.8755 0.6525 1
Co Co2 1 0.0000 0.0000 0.0000 1
Se Se3 2 0.2051 0.1651 0.2247 1
Se Se4 2 0.3476 0.3056 0.6802 1
Br Br5 2 0.1969 0.6677 0.0225 1
O O6 2 0.0416 0.8018 0.6350 1
O O7 2 0.1605 0.9580 0.2104 1
O O8 2 0.1677 0.4112 0.5388 1
O O9 2 0.2632 0.0791 0.7795 1
O O10 2 0.3574 0.0990 0.3876 1
O O11 2 0.4185 0.7024 0.4858 1
] | 2.528 | 0.0 | 0.5081 | 0.0 |
MP | MnHO2 | data_[Mn8H8O16]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.1174]
_cell_length_b [6.2582]
_cell_length_c [8.7936]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6770]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [MnHO2]
_chemical_formula_sum '[Mn8 H8 O16]'
_cell_volume [336.6241]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0041 0.9771 0.9991 1
Mn Mn1 2 0.2284 0.2539 0.2486 1
Mn Mn2 2 0.2695 0.7526 0.7447 1
Mn Mn3 2 0.4961 0.5226 0.5042 1
H H4 2 0.0317 0.8691 0.2859 1
H H5 2 0.0969 0.2292 0.5263 1
H H6 2 0.4250 0.7375 0.0045 1
H H7 2 0.4498 0.6483 0.2324 1
O O8 2 0.0103 0.4953 0.7728 1
O O9 2 0.0196 0.9462 0.7729 1
O O10 2 0.1927 0.2319 0.0209 1
O O11 2 0.2364 0.2613 0.4784 1
O O12 2 0.2709 0.7330 0.9716 1
O O13 2 0.3046 0.7724 0.5189 1
O O14 2 0.4721 0.5085 0.2781 1
O O15 2 0.4814 0.0608 0.2722 1
] | 1.11 | 0.059 | 0.3342 | 0.0618 |
MP | KNaH2 | data_[K1Na1H2]
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
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.7832]
_cell_length_b [3.7832]
_cell_length_c [5.3377]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [KNaH2]
_chemical_formula_sum '[K1 Na1 H2]'
_cell_volume [76.3973]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.5000 0.5000 0.0000 1
Na Na1 1 0.0000 0.0000 0.5000 1
H H2 1 0.0000 0.0000 0.0000 1
H H3 1 0.5000 0.5000 0.5000 1
] | 2.499 | 0.055 | 0.5055 | 0.0585 |
MP | RbGe2N3 | data_[Rb4Ge8N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ge 2.0100 1.2500 0.7700
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [10.1605]
_cell_length_b [6.0872]
_cell_length_c [5.3865]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [RbGe2N3]
_chemical_formula_sum '[Rb4 Ge8 N12]'
_cell_volume [333.1525]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.3481 0.5194 1
Ge Ge1 8 0.1740 0.1396 0.0070 1
N N2 8 0.2409 0.1167 0.6744 1
N N3 4 0.0000 0.1837 0.0299 1
] | 1.088 | 0.0 | 0.3304 | 0.0 |
MP | KDy(SeO4)2 | data_[K8Dy8Se16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Dy 1.2200 1.7500 1.1310
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [27.8330]
_cell_length_b [5.7235]
_cell_length_c [9.1060]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [KDy(SeO4)2]
_chemical_formula_sum '[K8 Dy8 Se16 O64]'
_cell_volume [1450.6077]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0819 0.2545 0.9494 1
K K1 4 0.1670 0.7841 0.2829 1
Dy Dy2 4 0.0527 0.2768 0.4181 1
Dy Dy3 4 0.1992 0.8249 0.8225 1
Se Se4 4 0.0438 0.7366 0.2174 1
Se Se5 4 0.0667 0.7676 0.6883 1
Se Se6 4 0.1829 0.3103 0.5555 1
Se Se7 4 0.2076 0.2898 0.0211 1
O O8 4 0.0094 0.6664 0.3615 1
O O9 4 0.0110 0.8125 0.7516 1
O O10 4 0.0173 0.7545 0.0542 1
O O11 4 0.0719 0.4952 0.6227 1
O O12 4 0.0760 0.9813 0.2422 1
O O13 4 0.0765 0.9588 0.5534 1
O O14 4 0.0825 0.5092 0.2162 1
O O15 4 0.1067 0.8010 0.8235 1
O O16 4 0.1429 0.2985 0.4190 1
O O17 4 0.1682 0.1161 0.6844 1
O O18 4 0.1711 0.0541 0.0258 1
O O19 4 0.1735 0.5220 0.9783 1
O O20 4 0.1827 0.5786 0.6280 1
O O21 4 0.2301 0.3320 0.1885 1
O O22 4 0.2377 0.2432 0.4925 1
O O23 4 0.2454 0.2244 0.8858 1
] | 3.591 | 0.0 | 0.5914 | 0.0 |
MP | Na3VH11IO13 | data_[Na6V2H22I2O26]
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
H 2.2000 0.2500 0.0000
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9699]
_cell_length_b [8.6597]
_cell_length_c [12.7607]
_cell_angle_alpha [76.8311]
_cell_angle_beta [86.2267]
_cell_angle_gamma [85.4098]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na3VH11IO13]
_chemical_formula_sum '[Na6 V2 H22 I2 O26]'
_cell_volume [746.6501]
_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 0.0338 0.6960 0.7639 1
Na Na1 2 0.4188 0.6970 0.8959 1
Na Na2 2 0.4530 0.3139 0.4230 1
V V3 2 0.0572 0.6794 0.4998 1
H H4 2 0.0480 0.0586 0.6560 1
H H5 2 0.0712 0.6608 0.9897 1
H H6 2 0.0981 0.5440 0.3538 1
H H7 2 0.1007 0.1134 0.9166 1
H H8 2 0.1159 0.6304 0.1878 1
H H9 2 0.1282 0.1451 0.1413 1
H H10 2 0.1526 0.0020 0.5559 1
H H11 2 0.2123 0.1092 0.1774 1
H H12 2 0.4226 0.0774 0.3656 1
H H13 2 0.4451 0.5033 0.5060 1
H H14 2 0.4689 0.9288 0.6342 1
I I15 2 0.2142 0.3397 0.7599 1
O O16 2 0.0131 0.5771 0.1627 1
O O17 2 0.0680 0.6621 0.3377 1
O O18 2 0.1094 0.3194 0.3912 1
O O19 2 0.1113 0.7356 0.9244 1
O O20 2 0.1351 0.1177 0.8405 1
O O21 2 0.1371 0.0912 0.5941 1
O O22 2 0.1817 0.4973 0.5317 1
O O23 2 0.2244 0.8110 0.5060 1
O O24 2 0.3101 0.8191 0.1353 1
O O25 2 0.3184 0.5363 0.7409 1
O O26 2 0.3234 0.2950 0.9307 1
O O27 2 0.3966 0.4165 0.9540 1
O O28 2 0.3986 0.8583 0.2055 1
] | 0.181 | 0.46 | 0.1005 | 0.2799 |
MP | Fe2(SO4)3 | data_[Fe12S18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [8.3691]
_cell_length_b [8.3691]
_cell_length_c [22.6156]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Fe2(SO4)3]
_chemical_formula_sum '[Fe12 S18 O72]'
_cell_volume [1371.8051]
_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
[
Fe Fe0 6 0.0000 0.0000 0.1452 1
Fe Fe1 6 0.0000 0.0000 0.3497 1
S S2 18 0.0022 0.7120 0.7494 1
O O3 18 0.0154 0.2068 0.1944 1
O O4 18 0.0256 0.8233 0.0906 1
O O5 18 0.0754 0.8503 0.4004 1
O O6 18 0.0776 0.8535 0.7017 1
] | 0.005 | 0.0 | 0.0061 | 0.0 |
MP | TlCd(NO2)3 | data_[Tl3Cd3N9O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Cd 1.6900 1.5500 1.0900
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [7.8125]
_cell_length_b [7.8125]
_cell_length_c [9.4152]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [TlCd(NO2)3]
_chemical_formula_sum '[Tl3 Cd3 N9 O18]'
_cell_volume [497.6635]
_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
[
Tl Tl0 3 0.0000 0.0000 0.3846 1
Cd Cd1 3 0.0000 0.0000 0.8983 1
N N2 9 0.0532 0.5506 0.3892 1
O O3 9 0.0422 0.4466 0.2838 1
O O4 9 0.1018 0.6699 0.7476 1
] | 2.14 | 0.088 | 0.4702 | 0.0842 |
MP | In2BiSe4I | data_[In8Bi4Se16I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Bi 2.0200 1.6000 1.0350
Se 2.5500 1.1500 1.0133
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.1822]
_cell_length_b [4.1915]
_cell_length_c [17.3151]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [In2BiSe4I]
_chemical_formula_sum '[In8 Bi4 Se16 I4]'
_cell_volume [1029.2804]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 4 0.1091 0.7500 0.6381 1
In In1 4 0.2412 0.2500 0.5030 1
Bi Bi2 4 0.0401 0.2500 0.8944 1
Se Se3 4 0.1049 0.2500 0.0432 1
Se Se4 4 0.1171 0.7500 0.4857 1
Se Se5 4 0.1751 0.7500 0.8639 1
Se Se6 4 0.2203 0.2500 0.6626 1
I I7 4 0.0553 0.2500 0.2769 1
] | 1.49 | 0.012 | 0.3923 | 0.0176 |
MP | VCl2O | data_[V2Cl4O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.5031]
_cell_length_b [13.1728]
_cell_length_c [3.7396]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [VCl2O]
_chemical_formula_sum '[V2 Cl4 O2]'
_cell_volume [172.5631]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.0000 0.0000 0.9380 1
Cl Cl1 4 0.0000 0.3744 0.4955 1
O O2 2 0.0000 0.0000 0.4864 1
] | 1.804 | 0.098 | 0.4326 | 0.0914 |
MP | Pb(IO3)2 | data_[Pb4I8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0697]
_cell_length_b [7.2047]
_cell_length_c [13.3791]
_cell_angle_alpha [85.4927]
_cell_angle_beta [86.3250]
_cell_angle_gamma [63.5340]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Pb(IO3)2]
_chemical_formula_sum '[Pb4 I8 O24]'
_cell_volume [607.8413]
_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
[
Pb Pb0 2 0.0264 0.1498 0.1308 1
Pb Pb1 2 0.0365 0.6722 0.3716 1
I I2 2 0.3245 0.5054 0.1166 1
I I3 2 0.3280 0.1452 0.8737 1
I I4 2 0.3332 0.6065 0.6160 1
I I5 2 0.3414 0.0440 0.3838 1
O O6 2 0.0735 0.5018 0.1618 1
O O7 2 0.0969 0.0688 0.3305 1
O O8 2 0.1450 0.5311 0.5613 1
O O9 2 0.1577 0.0545 0.9500 1
O O10 2 0.2633 0.0579 0.5182 1
O O11 2 0.2728 0.0929 0.7501 1
O O12 2 0.2738 0.7608 0.1583 1
O O13 2 0.2766 0.5480 0.9810 1
O O14 2 0.2978 0.5563 0.7494 1
O O15 2 0.3256 0.3046 0.3526 1
O O16 2 0.4187 0.0910 0.1094 1
O O17 2 0.4232 0.6340 0.4089 1
] | 3.049 | 0.006 | 0.5521 | 0.0101 |
MP | Li5MnF8 | data_[Li10Mn2F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [5.7123]
_cell_length_b [8.8617]
_cell_length_c [5.8213]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Li5MnF8]
_chemical_formula_sum '[Li10 Mn2 F16]'
_cell_volume [294.6780]
_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 8 0.2500 0.2500 0.2355 1
Li Li1 2 0.0000 0.5000 0.0000 1
Mn Mn2 2 0.0000 0.5000 0.5000 1
F F3 8 0.2265 0.5000 0.2638 1
F F4 4 0.0000 0.2633 0.5000 1
F F5 4 0.0000 0.2730 0.0000 1
] | 1.984 | 0.041 | 0.4534 | 0.0465 |
MP | GdPS4 | data_[Gd16P16S64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [10.8072]
_cell_length_b [10.8072]
_cell_length_c [19.2183]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [GdPS4]
_chemical_formula_sum '[Gd16 P16 S64]'
_cell_volume [2244.5946]
_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
[
Gd Gd0 8 0.0000 0.0000 0.0000 1
Gd Gd1 8 0.0000 0.0000 0.2500 1
P P2 16 0.0376 0.7500 0.3750 1
S S3 32 0.0680 0.7465 0.7868 1
S S4 32 0.0893 0.3623 0.1220 1
] | 1.48 | 0.0 | 0.3909 | 0.0 |
MP | LiSn2P4H3O16 | data_[Li1Sn2P4H3O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.9632]
_cell_length_b [7.5720]
_cell_length_c [8.1795]
_cell_angle_alpha [89.9787]
_cell_angle_beta [88.7607]
_cell_angle_gamma [76.0322]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiSn2P4H3O16]
_chemical_formula_sum '[Li1 Sn2 P4 H3 O16]'
_cell_volume [298.2320]
_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 0.4212 0.1346 0.8851 1
Sn Sn1 1 0.4999 0.9982 0.4977 1
Sn Sn2 1 0.9878 0.5087 0.0042 1
P P3 1 0.1221 0.7432 0.3440 1
P P4 1 0.3609 0.7685 0.8520 1
P P5 1 0.6302 0.2315 0.1498 1
P P6 1 0.8771 0.2624 0.6614 1
H H7 1 0.0022 0.9982 0.9954 1
H H8 1 0.4414 0.4934 0.3699 1
H H9 1 0.5371 0.4969 0.5950 1
O O10 1 0.0307 0.6995 0.1752 1
O O11 1 0.1139 0.1673 0.5470 1
O O12 1 0.1558 0.6445 0.8285 1
O O13 1 0.2253 0.9489 0.9420 1
O O14 1 0.2722 0.5571 0.4299 1
O O15 1 0.3320 0.8637 0.3247 1
O O16 1 0.3698 0.3304 0.0519 1
O O17 1 0.4538 0.8176 0.6799 1
O O18 1 0.5509 0.1869 0.3263 1
O O19 1 0.6050 0.6622 0.9517 1
O O20 1 0.6538 0.1474 0.6810 1
O O21 1 0.7397 0.4492 0.5803 1
O O22 1 0.7564 0.0632 0.0458 1
O O23 1 0.8195 0.3662 0.1743 1
O O24 1 0.8842 0.8287 0.4624 1
O O25 1 0.9872 0.3002 0.8293 1
] | 3.496 | 0.041 | 0.5849 | 0.0465 |
MP | KCu2H3(SO5)2 | data_[K2Cu4H6S4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.1029]
_cell_length_b [6.3980]
_cell_length_c [7.8197]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.4393]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [KCu2H3(SO5)2]
_chemical_formula_sum '[K2 Cu4 H6 S4 O20]'
_cell_volume [400.4597]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0001 0.5000 0.5000 1
Cu Cu1 4 0.2492 0.2543 0.0022 1
H H2 2 0.2034 0.5000 0.2147 1
H H3 2 0.2971 0.0000 0.7821 1
H H4 2 0.4794 0.0000 0.9878 1
S S5 2 0.0793 0.0000 0.2854 1
S S6 2 0.4212 0.5000 0.7151 1
O O7 4 0.0301 0.1931 0.7737 1
O O8 4 0.4706 0.3068 0.2266 1
O O9 2 0.1557 0.5000 0.0718 1
O O10 2 0.1835 0.0000 0.4970 1
O O11 2 0.1842 0.0000 0.1868 1
O O12 2 0.3161 0.5000 0.8133 1
O O13 2 0.3169 0.5000 0.5035 1
O O14 2 0.3444 0.0000 0.9253 1
] | 0.519 | 0.005 | 0.2101 | 0.0088 |
MP | V4OF11 | data_[V4O1F11]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2422]
_cell_length_b [5.4539]
_cell_length_c [9.1163]
_cell_angle_alpha [73.3221]
_cell_angle_beta [89.5760]
_cell_angle_gamma [61.6411]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [V4OF11]
_chemical_formula_sum '[V4 O1 F11]'
_cell_volume [217.1283]
_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 0.2484 0.4965 0.7524 1
V V1 1 0.5013 0.0018 0.4994 1
V V2 1 0.7542 0.5076 0.2474 1
V V3 1 0.9940 0.9803 0.0145 1
O O4 1 0.9212 0.7598 0.1583 1
F F5 1 0.0209 0.7592 0.8716 1
F F6 1 0.0740 0.2521 0.4252 1
F F7 1 0.0750 0.2406 0.8337 1
F F8 1 0.4216 0.7524 0.0730 1
F F9 1 0.4254 0.7482 0.6758 1
F F10 1 0.4756 0.2494 0.6252 1
F F11 1 0.5246 0.7517 0.3753 1
F F12 1 0.5774 0.2553 0.3223 1
F F13 1 0.5783 0.2524 0.9263 1
F F14 1 0.9271 0.7472 0.5746 1
F F15 1 0.9809 0.2455 0.1250 1
] | 1.574 | 0.003 | 0.4036 | 0.0058 |
MP | Li3Fe2F9 | data_[Li12Fe8F36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.5224]
_cell_length_b [7.8168]
_cell_length_c [10.6822]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Li3Fe2F9]
_chemical_formula_sum '[Li12 Fe8 F36]'
_cell_volume [795.1285]
_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 0.0160 0.7500 0.1584 1
Li Li1 4 0.0329 0.7500 0.4693 1
Li Li2 4 0.1133 0.2500 0.1514 1
Fe Fe3 8 0.2268 0.5605 0.9319 1
F F4 8 0.0948 0.0525 0.8314 1
F F5 8 0.1074 0.5604 0.3911 1
F F6 8 0.1931 0.0523 0.0841 1
F F7 4 0.0761 0.7500 0.9756 1
F F8 4 0.1625 0.2500 0.5270 1
F F9 4 0.2320 0.2500 0.3038 1
] | 3.896 | 0.088 | 0.6113 | 0.0842 |
MP | K6Pb2O5 | data_[K12Pb4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.5169]
_cell_length_b [7.7433]
_cell_length_c [12.6590]
_cell_angle_alpha [79.0298]
_cell_angle_beta [84.2576]
_cell_angle_gamma [88.0524]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K6Pb2O5]
_chemical_formula_sum '[K12 Pb4 O10]'
_cell_volume [623.9106]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0793 0.5899 0.6167 1
K K1 2 0.2201 0.2990 0.8738 1
K K2 2 0.3085 0.4854 0.1216 1
K K3 2 0.3172 0.9496 0.1223 1
K K4 2 0.4117 0.1337 0.3741 1
K K5 2 0.4332 0.6066 0.3652 1
Pb Pb6 2 0.0884 0.1309 0.6462 1
Pb Pb7 2 0.2434 0.7889 0.8629 1
O O8 2 0.0815 0.6932 0.2581 1
O O9 2 0.2544 0.3244 0.5215 1
O O10 2 0.3523 0.0520 0.7559 1
O O11 2 0.3818 0.6164 0.7566 1
O O12 2 0.4823 0.7578 0.9744 1
] | 2.125 | 0.0 | 0.4686 | 0.0 |
MP | Li4Mn3CuNi2(PO4)6 | data_[Li4Mn3Cu1Ni2P6O24]
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
Cu 1.9000 1.3500 0.8200
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.3654]
_cell_length_b [8.3648]
_cell_length_c [8.5870]
_cell_angle_alpha [64.3026]
_cell_angle_beta [63.1026]
_cell_angle_gamma [64.0897]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Mn3CuNi2(PO4)6]
_chemical_formula_sum '[Li4 Mn3 Cu1 Ni2 P6 O24]'
_cell_volume [460.6835]
_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 0.1516 0.7598 0.3433 1
Li Li1 1 0.3390 0.1474 0.7717 1
Li Li2 1 0.7703 0.3484 0.1432 1
Li Li3 1 0.8536 0.2560 0.6354 1
Mn Mn4 1 0.3497 0.3450 0.3460 1
Mn Mn5 1 0.6453 0.6446 0.6432 1
Mn Mn6 1 0.8537 0.8567 0.8557 1
Cu Cu7 1 0.1551 0.1490 0.1609 1
Ni Ni8 1 0.4987 0.5034 0.4956 1
Ni Ni9 1 0.9999 0.9938 0.0079 1
P P10 1 0.0399 0.4502 0.7466 1
P P11 1 0.2523 0.9295 0.5641 1
P P12 1 0.4556 0.7506 0.0443 1
P P13 1 0.5560 0.2501 0.9419 1
P P14 1 0.7539 0.0593 0.4527 1
P P15 1 0.9428 0.5609 0.2452 1
O O16 1 0.0555 0.2559 0.8939 1
O O17 1 0.0890 0.9223 0.7551 1
O O18 1 0.0988 0.5285 0.3122 1
O O19 1 0.1926 0.9470 0.4123 1
O O20 1 0.2399 0.4383 0.5995 1
O O21 1 0.2573 0.9052 0.0601 1
O O22 1 0.3112 0.0916 0.5356 1
O O23 1 0.3928 0.1863 0.9770 1
O O24 1 0.4129 0.7380 0.5821 1
O O25 1 0.4364 0.6072 0.2399 1
O O26 1 0.4974 0.6737 0.8946 1
O O27 1 0.5338 0.3146 0.0930 1
O O28 1 0.5777 0.3923 0.7458 1
O O29 1 0.6004 0.2541 0.4223 1
O O30 1 0.6098 0.8302 0.0009 1
O O31 1 0.6895 0.8940 0.5053 1
O O32 1 0.7519 0.5567 0.4089 1
O O33 1 0.7586 0.0998 0.9169 1
O O34 1 0.8176 0.0487 0.5988 1
O O35 1 0.8900 0.4764 0.6710 1
O O36 1 0.9125 0.0644 0.2576 1
O O37 1 0.9221 0.7559 0.1031 1
O O38 1 0.9760 0.4021 0.1761 1
O O39 1 0.9819 0.6121 0.8172 1
] | 0.03 | 0.083 | 0.0252 | 0.0805 |
MP | Na5BrCl4 | data_[Na15Br3Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Br 2.9600 1.1500 0.8825
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.0740]
_cell_length_b [4.0740]
_cell_length_c [49.9126]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Na5BrCl4]
_chemical_formula_sum '[Na15 Br3 Cl12]'
_cell_volume [717.4258]
_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
[
Na Na0 6 0.0000 0.0000 0.2018 1
Na Na1 6 0.0000 0.0000 0.3998 1
Na Na2 3 0.0000 0.0000 0.0000 1
Br Br3 3 -0.0000 -0.0000 0.5000 1
Cl Cl4 6 0.0000 0.0000 0.0993 1
Cl Cl5 6 0.0000 0.0000 0.3000 1
] | 4.27 | 0.005 | 0.6339 | 0.0088 |
MP | Ba2TaInO6 | data_[Ba8Ta4In4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ta 1.5000 1.4500 0.8200
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.3999]
_cell_length_b [8.3999]
_cell_length_c [8.3999]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2TaInO6]
_chemical_formula_sum '[Ba8 Ta4 In4 O24]'
_cell_volume [592.6871]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.2500 0.2500 0.2500 1
Ta Ta1 4 0.0000 0.0000 0.5000 1
In In2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2608 1
] | 3.946 | 0.0 | 0.6144 | 0.0 |
MP | Lu2SeO2 | data_[Lu2Se1O2]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.7520]
_cell_length_b [3.7520]
_cell_length_c [6.7105]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Lu2SeO2]
_chemical_formula_sum '[Lu2 Se1 O2]'
_cell_volume [81.8128]
_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
[
Lu Lu0 2 0.3333 0.6667 0.2928 1
Se Se1 1 0.0000 0.0000 0.0000 1
O O2 2 0.3333 0.6667 0.6251 1
] | 2.026 | 0.0 | 0.458 | 0.0 |
MP | H10S(NO)4 | data_[H40S4N16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.2003]
_cell_length_b [11.0831]
_cell_length_c [11.0577]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1936]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10S(NO)4]
_chemical_formula_sum '[H40 S4 N16 O16]'
_cell_volume [627.2472]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.1339 0.7236 0.9337 1
H H1 4 0.1709 0.5709 0.9180 1
H H2 4 0.2353 0.5017 0.6065 1
H H3 4 0.2522 0.1067 0.8344 1
H H4 4 0.3016 0.6447 0.6303 1
H H5 4 0.3148 0.5375 0.3790 1
H H6 4 0.3246 0.6417 0.0479 1
H H7 4 0.3689 0.2099 0.5408 1
H H8 4 0.4028 0.0106 0.7477 1
H H9 4 0.4377 0.7331 0.8275 1
S S10 4 0.1286 0.1583 0.2884 1
N N11 4 0.2632 0.6510 0.9531 1
N N12 4 0.3633 0.5684 0.5908 1
N N13 4 0.3878 0.0350 0.8368 1
N N14 4 0.4901 0.6698 0.8953 1
O O15 4 0.0228 0.0592 0.3566 1
O O16 4 0.0255 0.1459 0.1529 1
O O17 4 0.0427 0.2229 0.8325 1
O O18 4 0.4205 0.1534 0.3091 1
] | 5.132 | 0.124 | 0.6797 | 0.1093 |
MP | V(PO3)3 | data_[V12P36O108]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [13.4613]
_cell_length_b [19.4277]
_cell_length_c [9.6291]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.2187]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [V(PO3)3]
_chemical_formula_sum '[V12 P36 O108]'
_cell_volume [2005.3453]
_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
[
V V0 4 0.2466 0.0883 0.4963 1
V V1 4 0.2490 0.4202 0.4992 1
V V2 4 0.2686 0.2549 0.0328 1
P P3 4 0.0236 0.1437 0.7892 1
P P4 4 0.1026 0.9735 0.1606 1
P P5 4 0.1191 0.3634 0.6892 1
P P6 4 0.1205 0.3032 0.1957 1
P P7 4 0.3842 0.4687 0.3208 1
P P8 4 0.3974 0.1982 0.8469 1
P P9 4 0.4028 0.1367 0.3467 1
P P10 4 0.4849 0.0201 0.2263 1
P P11 4 0.4975 0.6864 0.2460 1
O O12 4 0.0222 0.5760 0.1439 1
O O13 4 0.0302 0.3109 0.5326 1
O O14 4 0.0311 0.2380 0.1485 1
O O15 4 0.0312 0.3540 0.0370 1
O O16 4 0.0928 0.0977 0.7340 1
O O17 4 0.0957 0.4813 0.3733 1
O O18 4 0.1154 0.1621 0.4155 1
O O19 4 0.1208 0.1901 0.9318 1
O O20 4 0.1230 0.0310 0.2786 1
O O21 4 0.1511 0.3364 0.3589 1
O O22 4 0.1590 0.6705 0.3558 1
O O23 4 0.1971 0.0361 0.6274 1
O O24 4 0.2177 0.3899 0.6767 1
O O25 4 0.2293 0.7152 0.6975 1
O O26 4 0.2768 0.4451 0.3171 1
O O27 4 0.2966 0.1346 0.3584 1
O O28 4 0.2983 0.2107 0.8705 1
O O29 4 0.3509 0.4996 0.1538 1
O O30 4 0.3737 0.1430 0.7214 1
O O31 4 0.3810 0.0192 0.5705 1
O O32 4 0.3924 0.8127 0.7206 1
O O33 4 0.4092 0.3249 0.1288 1
O O34 4 0.4096 0.3661 0.6137 1
O O35 4 0.4184 0.2699 0.7872 1
O O36 4 0.4253 0.0617 0.3034 1
O O37 4 0.4655 0.4780 0.9782 1
O O38 4 0.4854 0.4087 0.3795 1
] | 2.179 | 0.0 | 0.4743 | 0.0 |
MP | NdFe4(CuO4)3 | data_[Nd2Fe8Cu6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Fe 1.8300 1.4000 0.8525
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Im-3]
_cell_length_a [7.4866]
_cell_length_b [7.4866]
_cell_length_c [7.4866]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [204]
_chemical_formula_structural [NdFe4(CuO4)3]
_chemical_formula_sum '[Nd2 Fe8 Cu6 O24]'
_cell_volume [419.6201]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 2 0.0000 0.0000 0.0000 1
Fe Fe1 8 0.2500 0.2500 0.2500 1
Cu Cu2 6 0.0000 0.0000 0.5000 1
O O3 24 0.0000 0.1656 0.3104 1
] | 0.873 | 0.021 | 0.2908 | 0.0275 |
MP | Ti3V2O9 | data_[Ti12V8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [18.5764]
_cell_length_b [5.4207]
_cell_length_c [6.9139]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.3823]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ti3V2O9]
_chemical_formula_sum '[Ti12 V8 O36]'
_cell_volume [684.8136]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 8 0.1985 0.0805 0.0355 1
Ti Ti1 4 0.0000 0.0000 0.0000 1
V V2 8 0.0730 0.4622 0.8891 1
O O3 8 0.0430 0.3436 0.6128 1
O O4 8 0.0916 0.1320 0.9875 1
O O5 8 0.1927 0.3989 0.9358 1
O O6 8 0.1956 0.1022 0.3083 1
O O7 4 0.0000 0.1854 0.2500 1
] | 1.577 | 0.246 | 0.404 | 0.1813 |
MP | Na2CuBSO7 | data_[Na4Cu2B2S2O14]
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
B 2.0400 0.8500 0.4100
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.0697]
_cell_length_b [7.3399]
_cell_length_c [8.7614]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3663]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na2CuBSO7]
_chemical_formula_sum '[Na4 Cu2 B2 S2 O14]'
_cell_volume [325.9307]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.2320 0.5019 0.7695 1
Cu Cu1 2 0.2260 0.7500 0.3446 1
B B2 2 0.2740 0.7500 0.0742 1
S S3 2 0.2783 0.2500 0.4209 1
O O4 4 0.2150 0.0840 0.3341 1
O O5 2 0.0424 0.7500 0.1576 1
O O6 2 0.1399 0.2500 0.5718 1
O O7 2 0.2879 0.7500 0.9242 1
O O8 2 0.4260 0.7500 0.5393 1
O O9 2 0.4763 0.7500 0.1865 1
] | 0.97 | 0.085 | 0.3094 | 0.082 |
MP | Mo2N2O7 | data_[Mo4N4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.2591]
_cell_length_b [7.6123]
_cell_length_c [8.1381]
_cell_angle_alpha [79.8104]
_cell_angle_beta [88.0976]
_cell_angle_gamma [75.3570]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mo2N2O7]
_chemical_formula_sum '[Mo4 N4 O14]'
_cell_volume [428.1920]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mo Mo0 2 0.2222 0.9227 0.6610 1
Mo Mo1 2 0.2683 0.6966 0.0758 1
N N2 2 0.2233 0.4746 0.5945 1
N N3 2 0.2591 0.0650 0.1605 1
O O4 2 0.0278 0.0918 0.4945 1
O O5 2 0.1731 0.5355 0.1996 1
O O6 2 0.1765 0.7479 0.8485 1
O O7 2 0.1782 0.9359 0.1620 1
O O8 2 0.2973 0.0771 0.7562 1
O O9 2 0.4138 0.8157 0.5557 1
O O10 2 0.4871 0.3647 0.9095 1
] | 1.333 | 1.064 | 0.3697 | 0.4706 |
MP | Na4Bi2C4SO16 | data_[Na32Bi16C32S8O128]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Bi 2.0200 1.6000 1.0350
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [F222]
_cell_length_a [14.3919]
_cell_length_b [14.7548]
_cell_length_c [14.7899]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [22]
_chemical_formula_structural [Na4Bi2C4SO16]
_chemical_formula_sum '[Na32 Bi16 C32 S8 O128]'
_cell_volume [3140.6316]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0000 0.0000 0.2046 1
Na Na1 8 0.0000 0.2044 0.0000 1
Na Na2 8 0.0576 0.2500 0.2500 1
Na Na3 8 0.2033 0.0000 0.0000 1
Bi Bi4 16 0.1292 0.1228 0.6221 1
C C5 16 0.0954 0.0963 0.4047 1
C C6 16 0.1465 0.1522 0.8469 1
S S7 4 0.0000 0.0000 0.0000 1
S S8 4 0.2500 0.2500 0.2500 1
O O9 16 0.0338 0.1021 0.3399 1
O O10 16 0.0597 0.0586 0.0586 1
O O11 16 0.0871 0.2188 0.8544 1
O O12 16 0.0948 0.1557 0.4691 1
O O13 16 0.1391 0.0947 0.7814 1
O O14 16 0.1552 0.0305 0.4061 1
O O15 16 0.1885 0.1920 0.1918 1
O O16 16 0.2115 0.1431 0.9072 1
] | 0.349 | 0.041 | 0.1609 | 0.0465 |
MP | Na2CrNiF7 | data_[Na8Cr4Ni4F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cr 1.6600 1.4000 0.9400
Ni 1.9100 1.3500 0.7400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.2819]
_cell_length_b [10.4056]
_cell_length_c [7.5305]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Na2CrNiF7]
_chemical_formula_sum '[Na8 Cr4 Ni4 F28]'
_cell_volume [570.6070]
_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
Na Na1 4 0.2500 0.2500 0.7500 1
Cr Cr2 4 0.0000 0.0000 0.5000 1
Ni Ni3 4 0.2500 0.2500 0.2500 1
F F4 16 0.1989 0.1159 0.4368 1
F F5 8 0.0000 0.0906 0.7292 1
F F6 4 0.0000 0.2500 0.1442 1
] | 4.078 | 0.0 | 0.6225 | 0.0 |
MP | SiO2 | data_[Si28O56]
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 [P2/m]
_cell_length_a [12.5804]
_cell_length_b [8.5630]
_cell_length_c [15.2315]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9234]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si28 O56]'
_cell_volume [1577.8650]
_cell_formula_units_Z [28]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0953 0.3145 0.4051 1
Si Si1 4 0.1167 0.1839 0.2184 1
Si Si2 4 0.1384 0.1832 0.5978 1
Si Si3 4 0.1404 0.1844 0.8903 1
Si Si4 4 0.2466 0.3145 0.0869 1
Si Si5 4 0.2932 0.3172 0.7724 1
Si Si6 4 0.4875 0.1870 0.0982 1
O O7 4 0.0118 0.2138 0.8369 1
O O8 4 0.0379 0.2887 0.6149 1
O O9 4 0.1386 0.2392 0.3237 1
O O10 4 0.1604 0.2296 0.5005 1
O O11 4 0.1617 0.2414 0.9954 1
O O12 4 0.1959 0.2861 0.1727 1
O O13 4 0.2187 0.2845 0.8425 1
O O14 4 0.2497 0.2135 0.6799 1
O O15 4 0.3656 0.2284 0.1075 1
O O16 4 0.4214 0.2732 0.8200 1
O O17 2 0.1037 0.0000 0.5971 1
O O18 2 0.1217 0.5000 0.4123 1
O O19 2 0.1475 0.0000 0.2152 1
O O20 2 0.1713 0.0000 0.8874 1
O O21 2 0.2621 0.5000 0.0733 1
O O22 2 0.2841 0.5000 0.7442 1
O O23 2 0.4926 0.0000 0.8932 1
O O24 2 0.5000 0.2477 0.0000 1
] | 5.819 | 0.015 | 0.7113 | 0.021 |
MP | MnCo(PO4)2 | data_[Mn2Co2P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.8364]
_cell_length_b [5.9217]
_cell_length_c [9.9059]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2619]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [MnCo(PO4)2]
_chemical_formula_sum '[Mn2 Co2 P4 O16]'
_cell_volume [283.6368]
_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 0.4362 0.2500 0.7843 1
Co Co1 2 0.0547 0.2500 0.2813 1
P P2 2 0.0873 0.7500 0.4019 1
P P3 2 0.4174 0.7500 0.9019 1
O O4 4 0.2248 0.5439 0.3278 1
O O5 4 0.2633 0.5499 0.8286 1
O O6 2 0.1593 0.7500 0.5526 1
O O7 2 0.2295 0.2500 0.6190 1
O O8 2 0.2704 0.2500 0.1159 1
O O9 2 0.3480 0.7500 0.0530 1
] | 0.719 | 0.03 | 0.2585 | 0.0364 |
MP | MnAs2F12 | data_[Mn4As8F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
As 2.1800 1.1500 0.6600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [7.6793]
_cell_length_b [7.6793]
_cell_length_c [15.6060]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [MnAs2F12]
_chemical_formula_sum '[Mn4 As8 F48]'
_cell_volume [920.3121]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.0000 0.0000 1
As As1 8 0.0000 0.0000 0.2211 1
F F2 16 0.0338 0.1520 0.8646 1
F F3 16 0.0368 0.1618 0.7042 1
F F4 16 0.0535 0.2308 0.2183 1
] | 2.768 | 0.0 | 0.5292 | 0.0 |
MP | Rb3Hg2S3ClO12 | data_[Rb6Hg4S6Cl2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Hg 2.0000 1.5000 1.2450
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [8.0815]
_cell_length_b [10.0438]
_cell_length_c [10.2435]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.8826]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Rb3Hg2S3ClO12]
_chemical_formula_sum '[Rb6 Hg4 S6 Cl2 O24]'
_cell_volume [776.8376]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.0982 0.7504 0.2679 1
Rb Rb1 2 0.3164 0.1184 0.1311 1
Rb Rb2 2 0.3241 0.9459 0.6987 1
Hg Hg3 2 0.2401 0.5729 0.9528 1
Hg Hg4 2 0.2648 0.3514 0.4995 1
S S5 2 0.0293 0.4030 0.1084 1
S S6 2 0.0938 0.6079 0.6089 1
S S7 2 0.4512 0.2899 0.8597 1
Cl Cl8 2 0.4759 0.1973 0.4800 1
O O9 2 0.0156 0.7587 0.9074 1
O O10 2 0.0223 0.4488 0.9614 1
O O11 2 0.0378 0.7445 0.5543 1
O O12 2 0.0424 0.0342 0.3582 1
O O13 2 0.1011 0.9833 0.8560 1
O O14 2 0.1329 0.5392 0.4880 1
O O15 2 0.2122 0.4229 0.2096 1
O O16 2 0.2652 0.6169 0.7318 1
O O17 2 0.2758 0.2796 0.7439 1
O O18 2 0.4118 0.8445 0.1886 1
O O19 2 0.4355 0.3658 0.9798 1
O O20 2 0.4971 0.1453 0.9101 1
] | 2.456 | 0.0 | 0.5015 | 0.0 |
MP | Nd2S3 | data_[Nd32S48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [8.6033]
_cell_length_b [8.6033]
_cell_length_c [25.6968]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Nd2S3]
_chemical_formula_sum '[Nd32 S48]'
_cell_volume [1902.0042]
_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
[
Nd Nd0 16 0.1383 0.2582 0.4608 1
Nd Nd1 8 0.0000 0.0000 0.3343 1
Nd Nd2 8 0.1200 0.2500 0.1250 1
S S3 16 0.0714 0.1760 0.5668 1
S S4 16 0.0732 0.3185 0.3547 1
S S5 16 0.0805 0.1689 0.2336 1
] | 1.836 | 0.02 | 0.4364 | 0.0264 |
MP | VP2O7 | data_[V8P16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.6829]
_cell_length_b [8.0365]
_cell_length_c [13.3814]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.4919]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [VP2O7]
_chemical_formula_sum '[V8 P16 O56]'
_cell_volume [975.3994]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 8 0.1443 0.2573 0.1429 1
P P1 8 0.1242 0.4602 0.9311 1
P P2 8 0.1685 0.0796 0.3644 1
O O3 8 0.0122 0.4484 0.1421 1
O O4 8 0.0219 0.1042 0.3817 1
O O5 8 0.0924 0.6934 0.4874 1
O O6 8 0.1866 0.0934 0.8228 1
O O7 8 0.1975 0.2200 0.2965 1
O O8 8 0.2052 0.4035 0.5199 1
O O9 8 0.2291 0.4155 0.8707 1
] | 1.325 | 0.031 | 0.3685 | 0.0374 |
MP | BaTmCo4O7 | data_[Ba4Tm4Co16O28]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [11.0436]
_cell_length_b [6.3705]
_cell_length_c [10.2484]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [BaTmCo4O7]
_chemical_formula_sum '[Ba4 Tm4 Co16 O28]'
_cell_volume [721.0140]
_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 0.1649 0.5011 0.5001 1
Tm Tm1 4 0.1691 0.5105 0.8701 1
Co Co2 4 0.0010 0.0028 0.9454 1
Co Co3 4 0.0811 0.2542 0.1851 1
Co Co4 4 0.0859 0.7441 0.1925 1
Co Co5 4 0.1714 0.0077 0.6887 1
O O6 4 0.0017 0.0016 0.7556 1
O O7 4 0.0082 0.5007 0.7445 1
O O8 4 0.0605 0.2665 0.9920 1
O O9 4 0.0961 0.7721 0.9992 1
O O10 4 0.1601 0.0567 0.4969 1
O O11 4 0.2430 0.7338 0.2809 1
O O12 4 0.2474 0.7368 0.7286 1
] | 0.921 | 0.06 | 0.3001 | 0.0626 |
MP | NaSiBO4 | data_[Na18Si18B18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Si 1.9000 1.1000 0.5400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [14.0368]
_cell_length_b [14.0368]
_cell_length_c [7.7795]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [NaSiBO4]
_chemical_formula_sum '[Na18 Si18 B18 O72]'
_cell_volume [1327.4400]
_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
[
Na Na0 6 0.0127 0.3460 0.5672 1
Na Na1 6 0.0143 0.6886 0.5027 1
Na Na2 2 0.0000 0.0000 0.0529 1
Na Na3 2 0.3333 0.6667 0.0232 1
Na Na4 2 0.3333 0.6667 0.5250 1
Si Si5 6 0.0963 0.8788 0.8339 1
Si Si6 6 0.1142 0.5686 0.7460 1
Si Si7 6 0.2122 0.4489 0.2397 1
B B8 6 0.0986 0.8800 0.2103 1
B B9 6 0.1133 0.5668 0.3651 1
B B10 6 0.2135 0.4476 0.8645 1
O O11 6 0.0046 0.5390 0.2922 1
O O12 6 0.0066 0.2001 0.2071 1
O O13 6 0.0086 0.8770 0.3124 1
O O14 6 0.0561 0.8436 0.0326 1
O O15 6 0.1181 0.6058 0.5454 1
O O16 6 0.1304 0.8024 0.2850 1
O O17 6 0.1309 0.4715 0.3637 1
O O18 6 0.1353 0.3379 0.7878 1
O O19 6 0.1382 0.6733 0.8686 1
O O20 6 0.1764 0.4523 0.0413 1
O O21 6 0.2023 0.6588 0.2675 1
O O22 6 0.2102 0.5346 0.7633 1
] | 5.503 | 0.001 | 0.6972 | 0.0024 |
MP | K2Bi8Se13 | data_[K4Bi16Se26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Bi 2.0200 1.6000 1.0350
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [17.7838]
_cell_length_b [4.2468]
_cell_length_c [18.8342]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.6195]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [K2Bi8Se13]
_chemical_formula_sum '[K4 Bi16 Se26]'
_cell_volume [1420.9606]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.2492 0.7500 0.7705 1
K K1 2 0.4896 0.2500 0.1481 1
Bi Bi2 2 0.0150 0.2500 0.2543 1
Bi Bi3 2 0.0794 0.2500 0.9295 1
Bi Bi4 2 0.1067 0.2500 0.5174 1
Bi Bi5 2 0.1739 0.7500 0.1294 1
Bi Bi6 2 0.2775 0.2500 0.3202 1
Bi Bi7 2 0.3070 0.7500 0.5492 1
Bi Bi8 2 0.3324 0.2500 0.9671 1
Bi Bi9 2 0.4917 0.7500 0.3997 1
Se Se10 2 0.0280 0.7500 0.5945 1
Se Se11 2 0.0481 0.2500 0.0977 1
Se Se12 2 0.0945 0.2500 0.7804 1
Se Se13 2 0.1367 0.7500 0.2718 1
Se Se14 2 0.1855 0.7500 0.9546 1
Se Se15 2 0.1910 0.7500 0.4399 1
Se Se16 2 0.2293 0.2500 0.6222 1
Se Se17 2 0.2782 0.2500 0.1656 1
Se Se18 2 0.3688 0.2500 0.8336 1
Se Se19 2 0.3782 0.7500 0.2867 1
Se Se20 2 0.3872 0.2500 0.4663 1
Se Se21 2 0.4250 0.7500 0.0137 1
Se Se22 2 0.4346 0.7500 0.6698 1
] | 0.136 | 0.027 | 0.0813 | 0.0335 |
MP | K2LiTa6(PO8)3 | data_[K2Li1Ta6P3O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
Ta 1.5000 1.4500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.4720]
_cell_length_b [8.4809]
_cell_length_c [8.4824]
_cell_angle_alpha [104.0310]
_cell_angle_beta [104.1417]
_cell_angle_gamma [104.1326]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K2LiTa6(PO8)3]
_chemical_formula_sum '[K2 Li1 Ta6 P3 O24]'
_cell_volume [542.7222]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.2961 0.5993 0.9135 1
K K1 1 0.7036 0.0871 0.4004 1
Li Li2 1 0.5664 0.5664 0.5647 1
Ta Ta3 1 0.0373 0.3539 0.1631 1
Ta Ta4 1 0.1613 0.0361 0.3534 1
Ta Ta5 1 0.3513 0.1607 0.0357 1
Ta Ta6 1 0.6543 0.9719 0.8458 1
Ta Ta7 1 0.8451 0.6525 0.9716 1
Ta Ta8 1 0.9704 0.8436 0.6519 1
P P9 1 0.2752 0.7240 0.4990 1
P P10 1 0.4992 0.2756 0.7236 1
P P11 1 0.7237 0.4996 0.2751 1
O O12 1 0.0013 0.8479 0.1537 1
O O13 1 0.0250 0.9701 0.4971 1
O O14 1 0.0633 0.2050 0.3107 1
O O15 1 0.1327 0.7105 0.5836 1
O O16 1 0.1540 0.0003 0.8477 1
O O17 1 0.2083 0.3147 0.0654 1
O O18 1 0.2361 0.5519 0.3579 1
O O19 1 0.2924 0.8702 0.4203 1
O O20 1 0.3146 0.0661 0.2084 1
O O21 1 0.3588 0.2364 0.5507 1
O O22 1 0.4198 0.2931 0.8696 1
O O23 1 0.4486 0.7526 0.6366 1
O O24 1 0.4991 0.0271 0.9719 1
O O25 1 0.5526 0.3568 0.2379 1
O O26 1 0.5823 0.1317 0.7081 1
O O27 1 0.6346 0.4506 0.7543 1
O O28 1 0.6838 0.7893 0.9289 1
O O29 1 0.7087 0.5817 0.1310 1
O O30 1 0.7548 0.6356 0.4493 1
O O31 1 0.7892 0.9296 0.6839 1
O O32 1 0.8477 0.1539 0.0022 1
O O33 1 0.8687 0.4184 0.2906 1
O O34 1 0.9315 0.6880 0.7926 1
O O35 1 0.9740 0.5009 0.0290 1
] | 3.043 | 0.0 | 0.5516 | 0.0 |
MP | CaTlCl3 | data_[Ca4Tl4Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Tl 1.6200 1.9000 1.3325
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.1270]
_cell_length_b [13.8760]
_cell_length_c [10.3484]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CaTlCl3]
_chemical_formula_sum '[Ca4 Tl4 Cl12]'
_cell_volume [592.6082]
_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 0.0000 0.0000 0.0000 1
Tl Tl1 4 0.0000 0.2588 0.2500 1
Cl Cl2 8 0.0000 0.3713 0.5502 1
Cl Cl3 4 0.0000 0.0689 0.7500 1
] | 4.209 | 0.0 | 0.6303 | 0.0 |
MP | Li2FePO5 | data_[Li4Fe2P2O10]
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 [P4/nmm]
_cell_length_a [6.4297]
_cell_length_b [6.4297]
_cell_length_c [4.4950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [Li2FePO5]
_chemical_formula_sum '[Li4 Fe2 P2 O10]'
_cell_volume [185.8256]
_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 0.2500 0.2500 0.5000 1
Fe Fe1 2 0.0000 0.5000 0.9306 1
P P2 2 0.0000 0.0000 0.0000 1
O O3 8 0.0000 0.1940 0.7947 1
O O4 2 0.0000 0.5000 0.3323 1
] | 0.622 | 0.071 | 0.2361 | 0.0714 |
MP | In4H12C15O31 | data_[In8H24C30O62]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Im-3]
_cell_length_a [12.3677]
_cell_length_b [12.3677]
_cell_length_c [12.3677]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [204]
_chemical_formula_structural [In4H12C15O31]
_chemical_formula_sum '[In8 H24 C30 O62]'
_cell_volume [1891.7634]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 8 0.2500 0.2500 0.2500 1
H H1 24 0.0000 0.2184 0.3120 1
C C2 24 0.0000 0.2677 0.2371 1
C C3 6 0.0000 0.0000 0.5000 1
O O4 48 0.0893 0.2957 0.1945 1
O O5 12 0.0000 0.0951 0.5000 1
O O6 2 0.0000 0.0000 0.0000 1
] | 0.486 | 0.171 | 0.2012 | 0.139 |
MP | In2AgTe3I | data_[In4Ag2Te6I2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Ag 1.9300 1.6000 1.0867
Te 2.1000 1.4000 1.2933
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [15.0198]
_cell_length_b [4.5433]
_cell_length_c [8.0826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.3823]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [In2AgTe3I]
_chemical_formula_sum '[In4 Ag2 Te6 I2]'
_cell_volume [545.6568]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 2 0.1891 0.0000 0.0628 1
In In1 2 0.4372 0.0000 0.8126 1
Ag Ag2 2 0.1913 0.5000 0.5526 1
Te Te3 2 0.2475 0.0000 0.7420 1
Te Te4 2 0.2579 0.5000 0.2481 1
Te Te5 2 0.4943 0.5000 0.0195 1
I I6 2 0.4952 0.0000 0.4999 1
] | 0.459 | 0.024 | 0.1938 | 0.0305 |
MP | GaPO4 | data_[Ga3P3O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [5.0091]
_cell_length_b [5.0091]
_cell_length_c [11.2474]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [GaPO4]
_chemical_formula_sum '[Ga3 P3 O12]'
_cell_volume [244.4047]
_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
[
Ga Ga0 3 0.0000 0.4607 0.6667 1
P P1 3 0.0000 0.4623 0.1667 1
O O2 6 0.0974 0.6894 0.2725 1
O O3 6 0.1459 0.7334 0.7924 1
] | 4.439 | 0.0 | 0.6435 | 0.0 |
MP | AsH9C2S(NO)4 | data_[As2H18C4S2N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
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 [P-1]
_cell_length_a [4.8248]
_cell_length_b [8.4456]
_cell_length_c [11.6912]
_cell_angle_alpha [88.8691]
_cell_angle_beta [86.2641]
_cell_angle_gamma [87.1161]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [AsH9C2S(NO)4]
_chemical_formula_sum '[As2 H18 C4 S2 N8 O8]'
_cell_volume [474.7154]
_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
[
As As0 2 0.2625 0.6557 0.6066 1
H H1 2 0.0088 0.9029 0.7736 1
H H2 2 0.1031 0.4241 0.1905 1
H H3 2 0.1456 0.3733 0.7456 1
H H4 2 0.1490 0.9632 0.1197 1
H H5 2 0.3024 0.2362 0.3640 1
H H6 2 0.3219 0.5958 0.4167 1
H H7 2 0.3223 0.4348 0.0656 1
H H8 2 0.3280 0.2218 0.6202 1
H H9 2 0.3569 0.0149 0.6423 1
C C10 2 0.0926 0.1388 0.7571 1
C C11 2 0.1644 0.6501 0.1238 1
S S12 2 0.3450 0.7622 0.0268 1
N N13 2 0.0189 0.9854 0.1915 1
N N14 2 0.0250 0.2912 0.7909 1
N N15 2 0.1854 0.4922 0.1236 1
N N16 2 0.2838 0.1244 0.6694 1
O O17 2 0.0214 0.2774 0.3116 1
O O18 2 0.1669 0.6559 0.4641 1
O O19 2 0.3969 0.4776 0.6510 1
O O20 2 0.4900 0.1962 0.3950 1
] | 3.093 | 0.081 | 0.5555 | 0.079 |
MP | Li2Mn3Cr3O12 | data_[Li2Mn3Cr3O12]
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
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [5.1171]
_cell_length_b [8.8031]
_cell_length_c [5.2582]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0986]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Li2Mn3Cr3O12]
_chemical_formula_sum '[Li2 Mn3 Cr3 O12]'
_cell_volume [223.8222]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0000 0.5000 0.0000 1
Li Li1 1 0.5000 0.0000 0.0000 1
Mn Mn2 2 0.0000 0.3318 0.5000 1
Mn Mn3 1 0.0000 0.0000 0.5000 1
Cr Cr4 2 0.5000 0.1711 0.5000 1
Cr Cr5 1 0.5000 0.5000 0.5000 1
O O6 4 0.2311 0.1631 0.7025 1
O O7 4 0.2531 0.3352 0.2971 1
O O8 2 0.2191 0.5000 0.7026 1
O O9 2 0.2712 0.0000 0.3074 1
] | 0.073 | 0.129 | 0.0506 | 0.1127 |
MP | LaCeSb2(SBr)4 | data_[La4Ce4Sb8S16Br16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ce 1.1200 1.8500 1.0800
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7611]
_cell_length_b [9.3550]
_cell_length_c [17.5777]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.2644]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LaCeSb2(SBr)4]
_chemical_formula_sum '[La4 Ce4 Sb8 S16 Br16]'
_cell_volume [1396.2550]
_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 0.1224 0.6315 0.7440 1
Ce Ce1 4 0.3878 0.1368 0.7633 1
Sb Sb2 4 0.2699 0.0431 0.0466 1
Sb Sb3 4 0.2740 0.6584 0.0548 1
S S4 4 0.0733 0.6498 0.5526 1
S S5 4 0.3385 0.0629 0.1903 1
S S6 4 0.3402 0.6641 0.1976 1
S S7 4 0.4757 0.6512 0.5540 1
Br Br8 4 0.0796 0.1291 0.6340 1
Br Br9 4 0.1582 0.1741 0.3339 1
Br Br10 4 0.1623 0.5579 0.3400 1
Br Br11 4 0.4453 0.6268 0.8711 1
] | 0.433 | 0.011 | 0.1863 | 0.0164 |
MP | SiO2 | data_[Si72O144]
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 [Imma]
_cell_length_a [15.1274]
_cell_length_b [18.9060]
_cell_length_c [14.3522]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si72 O144]'
_cell_volume [4104.7018]
_cell_formula_units_Z [72]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 16 0.1014 0.1666 0.9641 1
Si Si1 16 0.1034 0.1000 0.7647 1
Si Si2 16 0.1050 0.1677 0.5657 1
Si Si3 16 0.2433 0.0771 0.4510 1
Si Si4 8 0.2500 0.0189 0.2500 1
O O5 16 0.1212 0.1507 0.8544 1
O O6 16 0.1300 0.3557 0.6717 1
O O7 16 0.1584 0.6194 0.5083 1
O O8 16 0.1638 0.0296 0.7729 1
O O9 16 0.1662 0.8791 0.9695 1
O O10 16 0.2295 0.0687 0.3394 1
O O11 8 0.0000 0.0761 0.7605 1
O O12 8 0.0000 0.1449 0.9895 1
O O13 8 0.0000 0.1567 0.5471 1
O O14 8 0.1180 0.2500 0.9835 1
O O15 8 0.1326 0.7500 0.4489 1
O O16 8 0.2495 0.0000 0.0000 1
] | 5.607 | 0.017 | 0.7019 | 0.0232 |
MP | KHg5Br11 | data_[K2Hg10Br22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Hg 2.0000 1.5000 1.2450
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.8959]
_cell_length_b [15.6790]
_cell_length_c [6.9907]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.7264]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KHg5Br11]
_chemical_formula_sum '[K2 Hg10 Br22]'
_cell_volume [1239.5090]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.0000 0.0000 1
Hg Hg1 8 0.1810 0.1655 0.6838 1
Hg Hg2 2 0.0000 0.5000 0.0000 1
Br Br3 8 0.0781 0.2180 0.3014 1
Br Br4 8 0.2063 0.3754 0.9270 1
Br Br5 4 0.1478 0.5000 0.3902 1
Br Br6 2 0.0000 0.0000 0.5000 1
] | 2.138 | 0.016 | 0.47 | 0.0221 |
MP | Fe21HO32 | data_[Fe84H4O128]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [12.0838]
_cell_length_b [12.1375]
_cell_length_c [17.0741]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Fe21HO32]
_chemical_formula_sum '[Fe84 H4 O128]'
_cell_volume [2504.2038]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 8 0.1234 0.2560 0.5653 1
Fe Fe1 8 0.1246 0.2564 0.0660 1
Fe Fe2 8 0.1330 0.0005 0.3093 1
Fe Fe3 8 0.2426 0.3756 0.9331 1
Fe Fe4 8 0.2438 0.3765 0.4336 1
Fe Fe5 8 0.2495 0.0005 0.6228 1
Fe Fe6 8 0.2499 0.2491 0.2495 1
Fe Fe7 4 0.0000 0.0006 0.4993 1
Fe Fe8 4 0.0000 0.1280 0.1874 1
Fe Fe9 4 0.0000 0.1316 0.6901 1
Fe Fe10 4 0.0000 0.2442 0.8771 1
Fe Fe11 4 0.0000 0.2489 0.3729 1
Fe Fe12 4 0.0000 0.4798 0.7448 1
Fe Fe13 4 0.0000 0.4995 0.0021 1
H H14 4 0.0000 0.3280 0.2427 1
O O15 8 0.1140 0.0009 0.1904 1
O O16 8 0.1226 0.2371 0.1814 1
O O17 8 0.1247 0.2356 0.6805 1
O O18 8 0.1282 0.4981 0.6825 1
O O19 8 0.1314 0.2500 0.4401 1
O O20 8 0.1328 0.0006 0.4337 1
O O21 8 0.1358 0.2470 0.9436 1
O O22 8 0.1379 0.4993 0.4437 1
O O23 8 0.2358 0.1257 0.8187 1
O O24 8 0.2370 0.1255 0.3185 1
O O25 8 0.2469 0.1344 0.5556 1
O O26 8 0.2480 0.1355 0.0570 1
O O27 4 0.0000 0.1103 0.8093 1
O O28 4 0.0000 0.1165 0.3084 1
O O29 4 0.0000 0.1311 0.0650 1
O O30 4 0.0000 0.1325 0.5653 1
O O31 4 0.0000 0.3599 0.0540 1
O O32 4 0.0000 0.3617 0.5548 1
O O33 4 0.0000 0.3648 0.2946 1
O O34 4 0.0000 0.3677 0.8195 1
] | 1.325 | 0.151 | 0.3685 | 0.1268 |
MP | Pb3IF5 | data_[Pb12I4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
I 2.6600 1.4000 1.2733
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.3100]
_cell_length_b [7.5069]
_cell_length_c [22.8770]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Pb3IF5]
_chemical_formula_sum '[Pb12 I4 F20]'
_cell_volume [740.1758]
_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
[
Pb Pb0 4 0.0000 0.0037 0.4908 1
Pb Pb1 4 0.0000 0.3246 0.8649 1
Pb Pb2 4 0.0000 0.3268 0.6461 1
I I3 4 0.0000 0.3417 0.2452 1
F F4 4 0.0000 0.0032 0.3746 1
F F5 4 0.0000 0.0059 0.1193 1
F F6 4 0.0000 0.3292 0.5439 1
F F7 4 0.0000 0.3325 0.4139 1
F F8 4 0.0000 0.3332 0.9715 1
] | 3.117 | 0.074 | 0.5573 | 0.0737 |
MP | Cd(In2I3)2 | data_[Cd2In8I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
In 1.7800 1.5500 0.9400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P4/mnc]
_cell_length_a [9.1578]
_cell_length_b [9.1578]
_cell_length_c [10.0036]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [128]
_chemical_formula_structural [Cd(In2I3)2]
_chemical_formula_sum '[Cd2 In8 I12]'
_cell_volume [838.9605]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 2 0.0000 0.0000 0.0000 1
In In1 8 0.1431 0.3569 0.2500 1
I I2 8 0.1492 0.6936 0.0000 1
I I3 4 0.0000 0.0000 0.2884 1
] | 1.534 | 0.008 | 0.3983 | 0.0128 |
MP | BaSrMg2 | data_[Ba2Sr2Mg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [13.9093]
_cell_length_b [15.5321]
_cell_length_c [19.6495]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [BaSrMg2]
_chemical_formula_sum '[Ba2 Sr2 Mg4]'
_cell_volume [4245.0869]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.5000 0.0000 1
Sr Sr1 2 0.0000 0.0000 0.0000 1
Mg Mg2 4 0.0000 0.2501 0.0000 1
] | 0.01 | 1.435 | 0.0106 | 0.5547 |
MP | LiHfAu2 | data_[Li2Hf2Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Hf 1.3000 1.5500 0.8500
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.6037]
_cell_length_b [11.3636]
_cell_length_c [16.0897]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [LiHfAu2]
_chemical_formula_sum '[Li2 Hf2 Au4]'
_cell_volume [1938.7503]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1
Hf Hf1 2 0.0000 0.5000 0.5000 1
Au Au2 4 0.2486 0.5000 0.5000 1
] | 0.286 | 2.061 | 0.1399 | 0.6661 |
MP | ErScS3 | data_[Er4Sc4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Sc 1.3600 1.6000 0.8850
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [6.9709]
_cell_length_b [6.3535]
_cell_length_c [9.5395]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [ErScS3]
_chemical_formula_sum '[Er4 Sc4 S12]'
_cell_volume [422.4983]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 4 0.1011 0.0414 0.4919 1
Sc Sc1 4 0.0040 0.5035 0.7382 1
S S2 4 0.0498 0.3529 0.9896 1
S S3 4 0.1810 0.8231 0.1696 1
S S4 4 0.1863 0.8262 0.8157 1
] | 1.755 | 0.017 | 0.4267 | 0.0232 |
MP | SmH8S3N3O10 | data_[Sm2H16S6N6O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
H 2.2000 0.2500 0.0000
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 [P-1]
_cell_length_a [6.8854]
_cell_length_b [9.5234]
_cell_length_c [9.6175]
_cell_angle_alpha [67.5731]
_cell_angle_beta [81.7275]
_cell_angle_gamma [74.5008]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SmH8S3N3O10]
_chemical_formula_sum '[Sm2 H16 S6 N6 O20]'
_cell_volume [561.1250]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 2 0.1293 0.0783 0.1839 1
H H1 2 0.0133 0.3810 0.7241 1
H H2 2 0.1537 0.4128 0.1266 1
H H3 2 0.2038 0.4874 0.3188 1
H H4 2 0.3372 0.3572 0.0211 1
H H5 2 0.3799 0.2484 0.5512 1
H H6 2 0.3903 0.3221 0.6829 1
H H7 2 0.4177 0.8136 0.6925 1
H H8 2 0.4572 0.6219 0.7289 1
S S9 2 0.2194 0.7577 0.5630 1
S S10 2 0.2478 0.6906 0.1142 1
S S11 2 0.3082 0.0899 0.7845 1
N N12 2 0.1167 0.5645 0.2315 1
N N13 2 0.3159 0.2594 0.6519 1
N N14 2 0.4313 0.7309 0.6452 1
O O15 2 0.0445 0.7721 0.6709 1
O O16 2 0.1656 0.7392 0.9659 1
O O17 2 0.1703 0.0309 0.7295 1
O O18 2 0.2102 0.9071 0.4359 1
O O19 2 0.2212 0.8247 0.1616 1
O O20 2 0.2297 0.1296 0.9186 1
O O21 2 0.2308 0.3236 0.0978 1
O O22 2 0.2471 0.6216 0.5230 1
O O23 2 0.4566 0.5977 0.1238 1
O O24 2 0.4934 0.0216 0.1920 1
] | 5.251 | 0.073 | 0.6854 | 0.0729 |
MP | Tm4MnS7 | data_[Tm8Mn2S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Mn 1.5500 1.4000 0.6483
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.4035]
_cell_length_b [3.7572]
_cell_length_c [11.3632]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.6909]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Tm4MnS7]
_chemical_formula_sum '[Tm8 Mn2 S14]'
_cell_volume [512.2369]
_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
[
Tm Tm0 2 0.0001 0.0000 0.0053 1
Tm Tm1 2 0.1940 0.5000 0.8028 1
Tm Tm2 2 0.3067 0.0000 0.2030 1
Tm Tm3 2 0.3857 0.5000 0.5675 1
Mn Mn4 2 0.1144 0.0000 0.4211 1
S S5 2 0.0059 0.5000 0.4978 1
S S6 2 0.0370 0.0000 0.7845 1
S S7 2 0.1609 0.5000 0.0508 1
S S8 2 0.2331 0.5000 0.3524 1
S S9 2 0.2563 0.0000 0.6414 1
S S10 2 0.3405 0.0000 0.9488 1
S S11 2 0.4653 0.5000 0.2246 1
] | 0.393 | 0.028 | 0.1745 | 0.0345 |
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