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 | BaLaAlO4 | data_[Ba4La4Al4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
La 1.1000 1.9500 1.1720
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.8812]
_cell_length_b [7.3419]
_cell_length_c [9.9276]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [BaLaAlO4]
_chemical_formula_sum '[Ba4 La4 Al4 O16]'
_cell_volume [428.6634]
_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 0.0135 0.0827 0.9195 1
La La1 4 0.0129 0.2463 0.3019 1
Al Al2 4 0.0188 0.5265 0.9163 1
O O3 4 0.0059 0.4127 0.0753 1
O O4 4 0.1284 0.7458 0.9520 1
O O5 4 0.2400 0.4340 0.8134 1
O O6 4 0.2409 0.9906 0.6732 1
] | 4.436 | 0.01 | 0.6433 | 0.0152 |
MP | Nd4CdPd | data_[Nd64Cd16Pd16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Cd 1.6900 1.5500 1.0900
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [14.1944]
_cell_length_b [14.1944]
_cell_length_c [14.1944]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Nd4CdPd]
_chemical_formula_sum '[Nd64 Cd16 Pd16]'
_cell_volume [2859.9054]
_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 24 0.0000 0.0000 0.1922 1
Nd Nd1 24 0.0655 0.2500 0.2500 1
Nd Nd2 16 0.1491 0.1491 0.6491 1
Cd Cd3 16 0.0803 0.4197 0.0803 1
Pd Pd4 16 0.1432 0.1432 0.8568 1
] | 0.099 | 0.0 | 0.0639 | 0.0 |
MP | LiGeRhO4 | data_[Li4Ge4Rh4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ge 2.0100 1.2500 0.7700
Rh 2.2800 1.3500 0.7450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.8660]
_cell_length_b [6.1490]
_cell_length_c [8.4675]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [LiGeRhO4]
_chemical_formula_sum '[Li4 Ge4 Rh4 O16]'
_cell_volume [305.4243]
_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 0.2500 0.8757 1
Ge Ge1 4 0.2500 0.2500 0.2500 1
Rh Rh2 4 0.0000 0.0000 0.5000 1
O O3 8 0.0000 0.0346 0.2560 1
O O4 8 0.2323 0.2500 0.4754 1
] | 1.689 | 0.0 | 0.4185 | 0.0 |
MP | LiBiP2O7 | data_[Li4Bi4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
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 [5.2475]
_cell_length_b [8.4076]
_cell_length_c [13.4405]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.8705]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiBiP2O7]
_chemical_formula_sum '[Li4 Bi4 P8 O28]'
_cell_volume [546.3636]
_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 0.2542 0.1398 0.5986 1
Bi Bi1 4 0.0328 0.6966 0.2238 1
P P2 4 0.3405 0.7101 0.0204 1
P P3 4 0.4291 0.5267 0.6638 1
O O4 4 0.1311 0.6921 0.9043 1
O O5 4 0.1982 0.5598 0.7068 1
O O6 4 0.2438 0.6193 0.0995 1
O O7 4 0.2976 0.1087 0.7673 1
O O8 4 0.3207 0.5992 0.5443 1
O O9 4 0.3573 0.1740 0.4599 1
O O10 4 0.4736 0.1511 0.1583 1
] | 4.113 | 0.01 | 0.6246 | 0.0152 |
MP | Tm4CdPt | data_[Tm64Cd16Pt16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Cd 1.6900 1.5500 1.0900
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [13.4895]
_cell_length_b [13.4895]
_cell_length_c [13.4895]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Tm4CdPt]
_chemical_formula_sum '[Tm64 Cd16 Pt16]'
_cell_volume [2454.6288]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 24 0.0000 0.0000 0.1888 1
Tm Tm1 24 0.0654 0.2500 0.2500 1
Tm Tm2 16 0.1472 0.1472 0.6472 1
Cd Cd3 16 0.0824 0.4176 0.0824 1
Pt Pt4 16 0.1435 0.1435 0.8565 1
] | 0.001 | 0.0 | 0.0017 | 0.0 |
MP | Cd5(S2Cl)2 | data_[Cd20S16Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [6.7338]
_cell_length_b [12.9147]
_cell_length_c [14.2345]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Cd5(S2Cl)2]
_chemical_formula_sum '[Cd20 S16 Cl8]'
_cell_volume [1237.9105]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 8 0.0000 0.2967 0.2500 1
Cd Cd1 8 0.1950 0.5982 0.0000 1
Cd Cd2 4 0.0000 0.0000 0.2500 1
S S3 16 0.1971 0.1416 0.1634 1
Cl Cl4 8 0.1925 0.6058 0.5000 1
] | 1.957 | 0.068 | 0.4504 | 0.069 |
MP | Li4V3Ni(PO4)4 | data_[Li4V3Ni1P4O16]
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
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 [Pm]
_cell_length_a [4.7566]
_cell_length_b [6.0746]
_cell_length_c [10.4293]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0881]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Li4V3Ni(PO4)4]
_chemical_formula_sum '[Li4 V3 Ni1 P4 O16]'
_cell_volume [301.3490]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.5004 0.2506 0.4988 1
Li Li1 2 0.9998 0.2492 0.0020 1
V V2 1 0.0165 0.5000 0.7236 1
V V3 1 0.4827 0.5000 0.2254 1
V V4 1 0.5153 0.0000 0.7749 1
Ni Ni5 1 0.9839 0.0000 0.2763 1
P P6 1 0.0841 0.0000 0.5887 1
P P7 1 0.4118 0.0000 0.0964 1
P P8 1 0.5868 0.5000 0.9083 1
P P9 1 0.9181 0.5000 0.4059 1
O O10 2 0.2224 0.2028 0.6590 1
O O11 2 0.2708 0.2017 0.1658 1
O O12 2 0.7233 0.2966 0.8381 1
O O13 2 0.7853 0.2947 0.3353 1
O O14 1 0.2020 0.0000 0.4499 1
O O15 1 0.2407 0.5000 0.4052 1
O O16 1 0.2637 0.5000 0.9040 1
O O17 1 0.2947 0.0000 0.9569 1
O O18 1 0.7085 0.5000 0.0460 1
O O19 1 0.7352 0.0000 0.1029 1
O O20 1 0.7613 0.0000 0.5947 1
O O21 1 0.7908 0.5000 0.5433 1
] | 1.804 | 0.049 | 0.4326 | 0.0535 |
MP | ZnHg3(SCl2)2 | data_[Zn4Hg12S8Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Hg 2.0000 1.5000 1.2450
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [7.4406]
_cell_length_b [12.8594]
_cell_length_c [12.1468]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [ZnHg3(SCl2)2]
_chemical_formula_sum '[Zn4 Hg12 S8 Cl16]'
_cell_volume [1162.2320]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0000 0.0009 0.7314 1
Hg Hg1 8 0.2253 0.2553 0.9872 1
Hg Hg2 4 0.0000 0.4850 0.9877 1
S S3 4 0.0000 0.0048 0.9129 1
S S4 4 0.0000 0.3337 0.8658 1
Cl Cl5 8 0.2434 0.4142 0.1539 1
Cl Cl6 4 0.0000 0.1709 0.1568 1
Cl Cl7 4 0.0000 0.3329 0.5687 1
] | 0.039 | 0.33 | 0.031 | 0.2232 |
MP | Cs3Bi2Br9 | data_[Cs3Bi2Br9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Bi 2.0200 1.6000 1.0350
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [8.2160]
_cell_length_b [8.2160]
_cell_length_c [10.0698]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Cs3Bi2Br9]
_chemical_formula_sum '[Cs3 Bi2 Br9]'
_cell_volume [588.6690]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.3333 0.6667 0.3342 1
Cs Cs1 1 0.0000 0.0000 0.0000 1
Bi Bi2 2 0.3333 0.6667 0.8135 1
Br Br3 6 0.1707 0.3413 0.6644 1
Br Br4 3 0.0000 0.5000 0.0000 1
] | 2.6 | 0.0 | 0.5146 | 0.0 |
MP | TbS2 | data_[Tb4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.9502]
_cell_length_b [3.9231]
_cell_length_c [7.8591]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1294]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TbS2]
_chemical_formula_sum '[Tb4 S8]'
_cell_volume [245.1180]
_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 0.2749 0.7154 0.6289 1
S S1 4 0.0028 0.1636 0.6110 1
S S2 4 0.3685 0.2401 0.8748 1
] | 0.315 | 0.0 | 0.1498 | 0.0 |
MP | LiMn2O4 | data_[Li6Mn12O24]
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 [P1]
_cell_length_a [6.0490]
_cell_length_b [8.2252]
_cell_length_c [10.2349]
_cell_angle_alpha [66.3064]
_cell_angle_beta [75.4857]
_cell_angle_gamma [89.5046]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiMn2O4]
_chemical_formula_sum '[Li6 Mn12 O24]'
_cell_volume [448.9857]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0669 0.9576 0.8366 1
Li Li1 1 0.2652 0.3796 0.4956 1
Li Li2 1 0.4055 0.2881 0.1714 1
Li Li3 1 0.5880 0.7099 0.8312 1
Li Li4 1 0.7395 0.6259 0.5021 1
Li Li5 1 0.9320 0.0412 0.1639 1
Mn Mn6 1 0.0018 0.0009 0.4990 1
Mn Mn7 1 0.1606 0.6683 0.6680 1
Mn Mn8 1 0.1715 0.6670 0.1655 1
Mn Mn9 1 0.3237 0.3297 0.8392 1
Mn Mn10 1 0.3389 0.8341 0.3335 1
Mn Mn11 1 0.4986 0.9996 0.9996 1
Mn Mn12 1 0.5035 0.0022 0.4962 1
Mn Mn13 1 0.6636 0.1699 0.6652 1
Mn Mn14 1 0.6724 0.6699 0.1622 1
Mn Mn15 1 0.8238 0.3317 0.8388 1
Mn Mn16 1 0.8411 0.3339 0.3321 1
Mn Mn17 1 0.9942 0.4963 0.0029 1
O O18 1 0.0104 0.7628 0.5061 1
O O19 1 0.0179 0.2713 0.9837 1
O O20 1 0.1312 0.4270 0.1709 1
O O21 1 0.1546 0.9122 0.6546 1
O O22 1 0.1689 0.4208 0.6843 1
O O23 1 0.2105 0.9061 0.1600 1
O O24 1 0.2887 0.5656 0.8478 1
O O25 1 0.3083 0.0626 0.3567 1
O O26 1 0.3375 0.0922 0.8463 1
O O27 1 0.3679 0.6056 0.3041 1
O O28 1 0.4824 0.2364 0.9936 1
O O29 1 0.4841 0.7707 0.4918 1
O O30 1 0.5144 0.7608 0.0082 1
O O31 1 0.5467 0.2462 0.4868 1
O O32 1 0.6281 0.3945 0.6952 1
O O33 1 0.6626 0.9079 0.1512 1
O O34 1 0.6923 0.9435 0.6412 1
O O35 1 0.7016 0.4283 0.1631 1
O O36 1 0.7881 0.0941 0.8399 1
O O37 1 0.8258 0.5764 0.3186 1
O O38 1 0.8402 0.5581 0.8516 1
O O39 1 0.8507 0.0965 0.3408 1
O O40 1 0.9803 0.7242 0.0210 1
O O41 1 0.9909 0.2455 0.4873 1
] | 0.387 | 0.005 | 0.1727 | 0.0088 |
MP | KAlAs2O7 | data_[K2Al2As4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Al 1.6100 1.2500 0.6750
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.3058]
_cell_length_b [6.3904]
_cell_length_c [8.3250]
_cell_angle_alpha [96.7988]
_cell_angle_beta [104.5782]
_cell_angle_gamma [102.4941]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KAlAs2O7]
_chemical_formula_sum '[K2 Al2 As4 O14]'
_cell_volume [311.6318]
_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 1 0.0000 0.0000 0.0000 1
K K1 1 0.0000 0.0000 0.5000 1
Al Al2 2 0.3747 0.6888 0.2278 1
As As3 2 0.1755 0.4704 0.8119 1
As As4 2 0.4876 0.2437 0.3359 1
O O5 2 0.0937 0.6874 0.2774 1
O O6 2 0.2175 0.6494 0.9902 1
O O7 2 0.2222 0.6371 0.6552 1
O O8 2 0.3199 0.3812 0.2198 1
O O9 2 0.3376 0.2886 0.8160 1
O O10 2 0.4138 0.9897 0.2206 1
O O11 2 0.4588 0.2479 0.5333 1
] | 3.043 | 0.002 | 0.5516 | 0.0042 |
MP | Li3AsF6 | data_[Li12As4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
As 2.1800 1.1500 0.6600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.0299]
_cell_length_b [8.0299]
_cell_length_c [8.0299]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Li3AsF6]
_chemical_formula_sum '[Li12 As4 F24]'
_cell_volume [517.7646]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2500 0.2500 0.2500 1
Li Li1 4 0.0000 0.0000 0.5000 1
As As2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2539 1
] | 4.114 | 0.298 | 0.6247 | 0.2078 |
MP | KCaEr2CuS5 | data_[K4Ca4Er8Cu4S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ca 1.0000 1.8000 1.1400
Er 1.2400 1.7500 1.0300
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.9433]
_cell_length_b [13.5925]
_cell_length_c [17.1083]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [KCaEr2CuS5]
_chemical_formula_sum '[K4 Ca4 Er8 Cu4 S20]'
_cell_volume [917.0021]
_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 0.0000 0.4760 0.7500 1
Ca Ca1 4 0.0000 0.0000 0.0000 1
Er Er2 8 0.0000 0.2706 0.1031 1
Cu Cu3 4 0.0000 0.2036 0.7500 1
S S4 8 0.0000 0.1044 0.6387 1
S S5 8 0.0000 0.3560 0.5468 1
S S6 4 0.0000 0.2015 0.2500 1
] | 1.372 | 0.0 | 0.3755 | 0.0 |
MP | Ag2SeO3 | data_[Ag8Se4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.0065]
_cell_length_b [10.1975]
_cell_length_c [7.4394]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.5688]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ag2SeO3]
_chemical_formula_sum '[Ag8 Se4 O12]'
_cell_volume [379.0799]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.2722 0.2460 0.3810 1
Ag Ag1 4 0.2725 0.5633 0.3895 1
Se Se2 4 0.2647 0.6062 0.8458 1
O O3 4 0.1957 0.7434 0.7118 1
O O4 4 0.2274 0.0187 0.1866 1
O O5 4 0.3854 0.1181 0.6336 1
] | 1.702 | 0.0 | 0.4201 | 0.0 |
MP | Li3V2(CO3)4 | data_[Li6V4C8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.2257]
_cell_length_b [9.7331]
_cell_length_c [7.8295]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.1035]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li3V2(CO3)4]
_chemical_formula_sum '[Li6 V4 C8 O24]'
_cell_volume [474.1143]
_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 0.3308 0.0073 0.0141 1
Li Li1 2 0.4040 0.4901 0.2572 1
Li Li2 2 0.4066 0.4901 0.6333 1
V V3 2 0.0345 0.2973 0.4757 1
V V4 2 0.0698 0.2820 0.0500 1
C C5 2 0.0160 0.0594 0.7563 1
C C6 2 0.1010 0.0316 0.2912 1
C C7 2 0.4342 0.7493 0.9946 1
C C8 2 0.4525 0.7489 0.5016 1
O O9 2 0.0302 0.1604 0.2750 1
O O10 2 0.0322 0.1329 0.6239 1
O O11 2 0.0438 0.4408 0.6689 1
O O12 2 0.0658 0.4336 0.2630 1
O O13 2 0.0722 0.0972 0.9078 1
O O14 2 0.2549 0.8166 0.9812 1
O O15 2 0.2874 0.8170 0.5529 1
O O16 2 0.2930 0.0029 0.2599 1
O O17 2 0.3660 0.3202 0.4954 1
O O18 2 0.3982 0.3182 0.0575 1
O O19 2 0.4449 0.6238 0.4547 1
O O20 2 0.4470 0.6270 0.0542 1
] | 0.414 | 0.088 | 0.1808 | 0.0842 |
MP | Li3CoPO5 | data_[Li12Co4P4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [5.4345]
_cell_length_b [15.7832]
_cell_length_c [4.9661]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Li3CoPO5]
_chemical_formula_sum '[Li12 Co4 P4 O20]'
_cell_volume [425.9553]
_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 0.1622 0.9040 0.0069 1
Li Li1 4 0.1677 0.3022 0.9915 1
Li Li2 4 0.1688 0.4974 0.0067 1
Co Co3 4 0.1742 0.7034 0.0057 1
P P4 4 0.1664 0.0983 0.0003 1
O O5 4 0.1038 0.9017 0.6014 1
O O6 4 0.1651 0.3057 0.6033 1
O O7 4 0.1721 0.0962 0.6849 1
O O8 4 0.1898 0.5199 0.6077 1
O O9 4 0.2021 0.6817 0.5953 1
] | 2.112 | 0.06 | 0.4673 | 0.0626 |
MP | LaErS3 | data_[La8Er8S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Er 1.2400 1.7500 1.0300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.0835]
_cell_length_b [4.0131]
_cell_length_c [21.6554]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.4852]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [LaErS3]
_chemical_formula_sum '[La8 Er8 S24]'
_cell_volume [943.9302]
_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 2 0.0921 0.7500 0.8634 1
La La1 2 0.1998 0.7500 0.5341 1
La La2 2 0.3027 0.2500 0.2352 1
La La3 2 0.3079 0.7500 0.7309 1
Er Er4 2 0.0286 0.7500 0.3509 1
Er Er5 2 0.1785 0.7500 0.0473 1
Er Er6 2 0.4485 0.7500 0.4170 1
Er Er7 2 0.4768 0.2500 0.9116 1
S S8 2 0.0370 0.7500 0.7280 1
S S9 2 0.0571 0.2500 0.4434 1
S S10 2 0.0857 0.2500 0.9640 1
S S11 2 0.1240 0.7500 0.1641 1
S S12 2 0.2043 0.2500 0.6324 1
S S13 2 0.2515 0.2500 0.8248 1
S S14 2 0.2540 0.7500 0.3252 1
S S15 2 0.3415 0.2500 0.0995 1
S S16 2 0.3567 0.2500 0.4847 1
S S17 2 0.3642 0.7500 0.9638 1
S S18 2 0.4537 0.7500 0.6331 1
S S19 2 0.4941 0.7500 0.2219 1
] | 0.76 | 0.003 | 0.2675 | 0.0058 |
MP | H13Se2N3O8 | data_[H52Se8N12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.6135]
_cell_length_b [6.1314]
_cell_length_c [16.2366]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3548]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H13Se2N3O8]
_chemical_formula_sum '[H52 Se8 N12 O32]'
_cell_volume [1018.8986]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0164 0.3256 0.5663 1
H H1 8 0.0490 0.6611 0.7157 1
H H2 8 0.0675 0.1500 0.2932 1
H H3 8 0.0737 0.2454 0.4831 1
H H4 8 0.1101 0.0971 0.5739 1
H H5 8 0.1804 0.6532 0.0713 1
H H6 4 0.0000 0.2660 0.7500 1
Se Se7 8 0.1939 0.2456 0.8641 1
N N8 8 0.0953 0.2532 0.5484 1
N N9 4 0.0000 0.2463 0.2500 1
O O10 8 0.1175 0.7311 0.2568 1
O O11 8 0.1258 0.5695 0.4139 1
O O12 8 0.1478 0.2065 0.1213 1
O O13 8 0.1660 0.0107 0.3911 1
] | 3.672 | 0.153 | 0.5968 | 0.128 |
MP | BaCa2C2(O3F)2 | data_[Ba4Ca8C8O24F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [12.6472]
_cell_length_b [5.9387]
_cell_length_c [9.5598]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [BaCa2C2(O3F)2]
_chemical_formula_sum '[Ba4 Ca8 C8 O24 F8]'
_cell_volume [718.0136]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0012 0.2500 1
Ca Ca1 8 0.1464 0.5000 0.0000 1
C C2 8 0.2467 0.3446 0.7500 1
O O3 16 0.2027 0.1602 0.1322 1
O O4 8 0.1437 0.3660 0.7500 1
F F5 8 0.0000 0.2649 0.0061 1
] | 4.746 | 0.006 | 0.6601 | 0.0101 |
MP | LiCoPO4 | data_[Li4Co4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [8.0447]
_cell_length_b [5.3242]
_cell_length_c [8.4096]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0276]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [LiCoPO4]
_chemical_formula_sum '[Li4 Co4 P4 O16]'
_cell_volume [347.8775]
_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 0.3688 0.1687 0.3901 1
Li Li1 2 0.8674 0.3402 0.7065 1
Co Co2 2 0.4905 0.3332 0.7718 1
Co Co3 2 0.9725 0.1526 0.0764 1
P P4 2 0.2509 0.3329 0.0120 1
P P5 2 0.7376 0.1706 0.3271 1
O O6 2 0.0649 0.3271 0.8969 1
O O7 2 0.2271 0.1971 0.1697 1
O O8 2 0.3216 0.3961 0.5550 1
O O9 2 0.3783 0.1885 0.9343 1
O O10 2 0.5782 0.3209 0.3423 1
O O11 2 0.6926 0.1101 0.7795 1
O O12 2 0.8139 0.2977 0.1946 1
O O13 2 0.8741 0.1744 0.4975 1
] | 2.963 | 0.047 | 0.5453 | 0.0518 |
MP | Sr4Al6CrO16 | data_[Sr16Al24Cr4O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Al 1.6100 1.2500 0.6750
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [9.5866]
_cell_length_b [13.4774]
_cell_length_c [13.4439]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Sr4Al6CrO16]
_chemical_formula_sum '[Sr16 Al24 Cr4 O64]'
_cell_volume [1736.9829]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0257 0.9946 0.7547 1
Sr Sr1 4 0.0286 0.2678 0.4857 1
Sr Sr2 4 0.0327 0.4949 0.7087 1
Sr Sr3 4 0.0408 0.2132 0.9845 1
Al Al4 4 0.0009 0.7453 0.7361 1
Al Al5 4 0.0117 0.2478 0.7379 1
Al Al6 4 0.2377 0.6246 0.1119 1
Al Al7 4 0.2384 0.8748 0.3637 1
Al Al8 4 0.2419 0.3725 0.1135 1
Al Al9 4 0.2425 0.6256 0.8602 1
Cr Cr10 4 0.2004 0.9874 0.9959 1
O O11 4 0.0742 0.3229 0.1372 1
O O12 4 0.0743 0.6536 0.8138 1
O O13 4 0.0770 0.8332 0.3175 1
O O14 4 0.0787 0.6719 0.1578 1
O O15 4 0.1039 0.3272 0.8184 1
O O16 4 0.1045 0.1694 0.6580 1
O O17 4 0.1105 0.1862 0.3128 1
O O18 4 0.1138 0.8905 0.9529 1
O O19 4 0.1140 0.0415 0.0891 1
O O20 4 0.1145 0.8311 0.6819 1
O O21 4 0.1405 0.4514 0.5349 1
O O22 4 0.2055 0.0715 0.9044 1
O O23 4 0.2256 0.8378 0.4892 1
O O24 4 0.2277 0.4986 0.1459 1
O O25 4 0.2355 0.6599 0.9861 1
O O26 4 0.2360 0.0001 0.3277 1
] | 2.254 | 0.0 | 0.4819 | 0.0 |
MP | Co7(SbO6)2 | data_[Co28Sb8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [10.5690]
_cell_length_b [6.1506]
_cell_length_c [15.1214]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2921]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Co7(SbO6)2]
_chemical_formula_sum '[Co28 Sb8 O48]'
_cell_volume [982.9736]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.0026 0.8390 0.1283 1
Co Co1 4 0.0808 0.5848 0.3382 1
Co Co2 4 0.1611 0.3420 0.5417 1
Co Co3 4 0.1642 0.8301 0.6618 1
Co Co4 4 0.1700 0.3246 0.8012 1
Co Co5 4 0.2498 0.5840 0.9994 1
Co Co6 2 0.0000 0.3345 0.0000 1
Co Co7 2 0.0000 0.8145 0.5000 1
Sb Sb8 4 0.0828 0.0786 0.3383 1
Sb Sb9 4 0.1689 0.3402 0.1646 1
O O10 4 0.0042 0.8480 0.2627 1
O O11 4 0.0148 0.3213 0.2520 1
O O12 4 0.0716 0.0726 0.5872 1
O O13 4 0.0777 0.6002 0.5873 1
O O14 4 0.0887 0.5648 0.0881 1
O O15 4 0.0918 0.1098 0.0879 1
O O16 4 0.1602 0.8422 0.4107 1
O O17 4 0.1638 0.3209 0.4066 1
O O18 4 0.1674 0.3332 0.9286 1
O O19 4 0.1785 0.8324 0.9118 1
O O20 4 0.2369 0.0999 0.2517 1
O O21 4 0.2416 0.5571 0.2504 1
] | 0.573 | 0.012 | 0.224 | 0.0176 |
MP | Mn15(Br3O10)2 | data_[Mn60Br24O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [13.3434]
_cell_length_b [13.3434]
_cell_length_c [13.3434]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Mn15(Br3O10)2]
_chemical_formula_sum '[Mn60 Br24 O80]'
_cell_volume [2375.7219]
_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 48 0.0000 0.1751 0.1751 1
Mn Mn1 8 0.2500 0.2500 0.2500 1
Mn Mn2 4 0.0000 0.0000 0.0000 1
Br Br3 24 0.0000 0.0000 0.2996 1
O O4 48 0.0979 0.2500 0.2500 1
O O5 32 0.0997 0.0997 0.0997 1
] | 0.171 | 0.0 | 0.0964 | 0.0 |
MP | Ho2TeO2 | data_[Ho4Te2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.8923]
_cell_length_b [3.8923]
_cell_length_c [14.3782]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ho2TeO2]
_chemical_formula_sum '[Ho4 Te2 O4]'
_cell_volume [188.6486]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 4 0.3333 0.6667 0.9025 1
Te Te1 2 0.0000 0.0000 0.2500 1
O O2 4 0.3333 0.6667 0.0603 1
] | 0.612 | 0.072 | 0.2337 | 0.0722 |
MP | SbS(BrF2)3 | data_[Sb4S4Br12F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [8.4933]
_cell_length_b [9.5746]
_cell_length_c [12.7793]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [SbS(BrF2)3]
_chemical_formula_sum '[Sb4 S4 Br12 F24]'
_cell_volume [1039.2172]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.1944 0.0378 0.6915 1
S S1 4 0.1553 0.4737 0.5207 1
Br Br2 4 0.1373 0.5021 0.1211 1
Br Br3 4 0.1504 0.6701 0.4337 1
Br Br4 4 0.2173 0.3189 0.4022 1
F F5 4 0.0276 0.9528 0.6138 1
F F6 4 0.0661 0.0461 0.8147 1
F F7 4 0.1232 0.2211 0.6525 1
F F8 4 0.1328 0.8809 0.2704 1
F F9 4 0.1719 0.9661 0.0701 1
F F10 4 0.2286 0.1441 0.2324 1
] | 2.655 | 0.001 | 0.5195 | 0.0024 |
MP | BaH4(ClO)2 | data_[Ba4H16Cl8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8190]
_cell_length_b [11.0546]
_cell_length_c [9.8083]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.9202]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaH4(ClO)2]
_chemical_formula_sum '[Ba4 H16 Cl8 O8]'
_cell_volume [541.4368]
_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 0.1055 0.2166 0.1461 1
H H1 4 0.2396 0.0642 0.4883 1
H H2 4 0.4336 0.6253 0.4571 1
H H3 4 0.4719 0.5609 0.6184 1
H H4 4 0.4958 0.6375 0.9005 1
Cl Cl5 4 0.0725 0.5814 0.7081 1
Cl Cl6 4 0.3422 0.6033 0.2008 1
O O7 4 0.3065 0.1470 0.5069 1
O O8 4 0.4365 0.6402 0.5586 1
] | 5.238 | 0.023 | 0.6848 | 0.0295 |
MP | Na3MgZr(PO4)3 | data_[Na18Mg6Zr6P18O72]
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
Zr 1.3300 1.5500 0.8600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.0698]
_cell_length_b [9.0795]
_cell_length_c [22.2052]
_cell_angle_alpha [90.1322]
_cell_angle_beta [90.0915]
_cell_angle_gamma [119.8611]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na3MgZr(PO4)3]
_chemical_formula_sum '[Na18 Mg6 Zr6 P18 O72]'
_cell_volume [1585.7963]
_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
[
Na Na0 1 0.0067 0.0178 0.4987 1
Na Na1 1 0.0380 0.7250 0.9178 1
Na Na2 1 0.0817 0.5426 0.7084 1
Na Na3 1 0.1195 0.2222 0.8711 1
Na Na4 1 0.2110 0.4161 0.4599 1
Na Na5 1 0.3391 0.6832 0.8323 1
Na Na6 1 0.3437 0.6676 0.3390 1
Na Na7 1 0.3648 0.3553 0.2565 1
Na Na8 1 0.4019 0.1859 0.0364 1
Na Na9 1 0.4661 0.9155 0.2043 1
Na Na10 1 0.5453 0.0859 0.7940 1
Na Na11 1 0.6651 0.3249 0.6727 1
Na Na12 1 0.6860 0.3234 0.1651 1
Na Na13 1 0.7094 0.0387 0.5841 1
Na Na14 1 0.7498 0.8838 0.3724 1
Na Na15 1 0.7839 0.5683 0.5348 1
Na Na16 1 0.8959 0.7788 0.1206 1
Na Na17 1 0.9043 0.4317 0.2966 1
Mg Mg18 1 0.1295 0.8668 0.7815 1
Mg Mg19 1 0.1976 0.8013 0.0489 1
Mg Mg20 1 0.5319 0.4609 0.3836 1
Mg Mg21 1 0.7952 0.1981 0.4490 1
Mg Mg22 1 0.8675 0.1376 0.2141 1
Mg Mg23 1 0.8690 0.1287 0.7160 1
Zr Zr24 1 0.1414 0.8689 0.2872 1
Zr Zr25 1 0.1995 0.8153 0.5485 1
Zr Zr26 1 0.4638 0.5313 0.1164 1
Zr Zr27 1 0.4706 0.5230 0.6215 1
Zr Zr28 1 0.5339 0.4794 0.8804 1
Zr Zr29 1 0.8058 0.1802 0.9548 1
P P30 1 0.0330 0.3722 0.5827 1
P P31 1 0.0936 0.2066 0.3486 1
P P32 1 0.1269 0.5689 0.1811 1
P P33 1 0.1969 0.0973 0.1523 1
P P34 1 0.2335 0.4790 0.9826 1
P P35 1 0.2893 0.2880 0.7506 1
P P36 1 0.3712 0.0373 0.9151 1
P P37 1 0.4338 0.8666 0.6832 1
P P38 1 0.4736 0.2384 0.5134 1
P P39 1 0.5348 0.7636 0.4850 1
P P40 1 0.5716 0.1375 0.3178 1
P P41 1 0.6219 0.9659 0.0860 1
P P42 1 0.7017 0.7065 0.2502 1
P P43 1 0.7667 0.5256 0.0155 1
P P44 1 0.8029 0.9019 0.8440 1
P P45 1 0.8706 0.4299 0.8191 1
P P46 1 0.9022 0.8042 0.6517 1
P P47 1 0.9558 0.6226 0.4165 1
O O48 1 0.0024 0.2312 0.2949 1
O O49 1 0.0354 0.6027 0.8124 1
O O50 1 0.0365 0.7477 0.4713 1
O O51 1 0.0450 0.1191 0.1661 1
O O52 1 0.0516 0.5493 0.5685 1
O O53 1 0.0671 0.3066 0.9741 1
O O54 1 0.0784 0.7003 0.3610 1
O O55 1 0.1102 0.6689 0.1296 1
O O56 1 0.1189 0.0501 0.3330 1
O O57 1 0.1189 0.2780 0.7376 1
O O58 1 0.1706 0.9932 0.0954 1
O O59 1 0.1784 0.6775 0.2414 1
O O60 1 0.2057 0.6275 0.9927 1
O O61 1 0.2169 0.4063 0.5956 1
O O62 1 0.2337 0.0153 0.2089 1
O O63 1 0.2595 0.9612 0.9707 1
O O64 1 0.2690 0.3694 0.3568 1
O O65 1 0.2804 0.1201 0.7653 1
O O66 1 0.2842 0.5411 0.1703 1
O O67 1 0.2993 0.9182 0.8599 1
O O68 1 0.3024 0.0678 0.5231 1
O O69 1 0.3269 0.8241 0.7408 1
O O70 1 0.3308 0.4531 0.0366 1
O O71 1 0.3364 0.5037 0.9234 1
O O72 1 0.3371 0.8802 0.6271 1
O O73 1 0.3663 0.4127 0.8063 1
O O74 1 0.3671 0.2738 0.1456 1
O O75 1 0.3794 0.7867 0.5006 1
O O76 1 0.3870 0.2150 0.9029 1
O O77 1 0.3984 0.9629 0.3081 1
O O78 1 0.4185 0.3732 0.6975 1
O O79 1 0.4463 0.3346 0.4625 1
O O80 1 0.4472 0.9447 0.0735 1
O O81 1 0.4600 0.7128 0.6689 1
O O82 1 0.4907 0.6600 0.4260 1
O O83 1 0.5114 0.3434 0.5740 1
O O84 1 0.5370 0.2855 0.3275 1
O O85 1 0.5561 0.6668 0.5392 1
O O86 1 0.5564 0.0737 0.9252 1
O O87 1 0.5811 0.6248 0.3042 1
O O88 1 0.6020 0.7855 0.0996 1
O O89 1 0.6032 0.0349 0.6879 1
O O90 1 0.6252 0.2100 0.5055 1
O O91 1 0.6279 0.5814 0.1945 1
O O92 1 0.6338 0.7310 0.8552 1
O O93 1 0.6545 0.4889 0.0738 1
O O94 1 0.6652 0.1099 0.3701 1
O O95 1 0.6704 0.1715 0.2575 1
O O96 1 0.6711 0.5451 0.9607 1
O O97 1 0.6993 0.0798 0.1415 1
O O98 1 0.7008 0.9357 0.4794 1
O O99 1 0.7148 0.4540 0.8341 1
O O100 1 0.7204 0.8797 0.2369 1
O O101 1 0.7322 0.6292 0.6405 1
O O102 1 0.7422 0.0356 0.0312 1
O O103 1 0.7727 0.9921 0.7917 1
O O104 1 0.7783 0.3638 0.0046 1
O O105 1 0.7843 0.6109 0.4043 1
O O106 1 0.8245 0.3251 0.7601 1
O O107 1 0.8392 0.0108 0.9030 1
O O108 1 0.8661 0.9504 0.6587 1
O O109 1 0.8814 0.7261 0.2619 1
O O110 1 0.8918 0.3353 0.8734 1
O O111 1 0.9164 0.2997 0.6380 1
O O112 1 0.9367 0.6871 0.0237 1
O O113 1 0.9442 0.4515 0.4289 1
O O114 1 0.9562 0.8757 0.8371 1
O O115 1 0.9632 0.4016 0.1936 1
O O116 1 0.9644 0.2510 0.5280 1
O O117 1 0.9918 0.1592 0.4081 1
O O118 1 0.9977 0.7759 0.7027 1
O O119 1 0.9985 0.8316 0.5894 1
] | 3.946 | 0.005 | 0.6144 | 0.0088 |
MP | CsN3 | data_[Cs4N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [6.6886]
_cell_length_b [6.6886]
_cell_length_c [8.1724]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [CsN3]
_chemical_formula_sum '[Cs4 N12]'
_cell_volume [365.6171]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.0000 0.2500 1
N N1 8 0.1258 0.6258 0.5000 1
N N2 4 0.0000 0.5000 0.0000 1
] | 4.239 | 0.0 | 0.6321 | 0.0 |
MP | ZrIN | data_[Zr6I6N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.7582]
_cell_length_b [3.7582]
_cell_length_c [32.5090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [ZrIN]
_chemical_formula_sum '[Zr6 I6 N6]'
_cell_volume [397.6524]
_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
[
Zr Zr0 6 0.0000 0.0000 0.2061 1
I I1 6 0.0000 0.0000 0.3923 1
N N2 6 0.0000 0.0000 0.1395 1
] | 0.737 | 0.029 | 0.2625 | 0.0354 |
MP | Sr2NF | data_[Sr64N32F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [15.3484]
_cell_length_b [21.5992]
_cell_length_c [7.6026]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Sr2NF]
_chemical_formula_sum '[Sr64 N32 F32]'
_cell_volume [2520.3602]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 16 0.2487 0.1211 0.0178 1
Sr Sr1 8 0.0000 0.1305 0.0183 1
Sr Sr2 8 0.0000 0.3691 0.5151 1
Sr Sr3 8 0.1151 0.2554 0.7500 1
Sr Sr4 8 0.1158 0.2450 0.2500 1
Sr Sr5 8 0.1318 0.0054 0.2500 1
Sr Sr6 8 0.1434 0.4955 0.7500 1
N N7 8 0.0000 0.2505 0.5005 1
N N8 8 0.1239 0.1246 0.2500 1
N N9 8 0.1241 0.3764 0.7500 1
N N10 8 0.2471 0.0000 0.0000 1
F F11 8 0.1222 0.1250 0.7500 1
F F12 8 0.1485 0.3625 0.2500 1
F F13 8 0.2500 0.2500 0.0000 1
F F14 4 0.0000 0.0000 0.0000 1
F F15 4 0.0000 0.4507 0.2500 1
] | 1.575 | 0.0 | 0.4038 | 0.0 |
MP | EuB4O7 | data_[Eu2B8O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [10.8425]
_cell_length_b [4.4724]
_cell_length_c [4.2787]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [EuB4O7]
_chemical_formula_sum '[Eu2 B8 O14]'
_cell_volume [207.4823]
_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
[
Eu Eu0 2 0.0000 0.7903 0.0103 1
B B1 4 0.1216 0.3259 0.5315 1
B B2 4 0.2489 0.1774 0.0056 1
O O3 4 0.1357 0.2706 0.8659 1
O O4 4 0.1422 0.6421 0.4611 1
O O5 4 0.2210 0.1305 0.3618 1
O O6 2 0.0000 0.2311 0.4249 1
] | 2.147 | 0.0 | 0.4709 | 0.0 |
MP | LiV3O8 | data_[Li2V6O16]
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 [P2_1/m]
_cell_length_a [6.8374]
_cell_length_b [3.6293]
_cell_length_c [11.9405]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.6769]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [LiV3O8]
_chemical_formula_sum '[Li2 V6 O16]'
_cell_volume [286.6317]
_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 0.1856 0.7500 0.6868 1
V V1 2 0.1255 0.2500 0.9192 1
V V2 2 0.2661 0.2500 0.1928 1
V V3 2 0.3071 0.2500 0.4623 1
O O4 2 0.0496 0.7500 0.9280 1
O O5 2 0.1293 0.2500 0.3264 1
O O6 2 0.1797 0.2500 0.5622 1
O O7 2 0.1803 0.7500 0.1746 1
O O8 2 0.2321 0.2500 0.8107 1
O O9 2 0.3262 0.2500 0.0484 1
O O10 2 0.3935 0.7500 0.4599 1
O O11 2 0.4958 0.2500 0.2775 1
] | 1.793 | 0.003 | 0.4313 | 0.0058 |
MP | KNa(BH4)2 | data_[K3Na3B6H24]
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
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [4.5575]
_cell_length_b [4.5575]
_cell_length_c [22.2554]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [KNa(BH4)2]
_chemical_formula_sum '[K3 Na3 B6 H24]'
_cell_volume [400.3300]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 3 0.0000 0.0000 0.6475 1
Na Na1 3 0.0000 0.0000 0.1435 1
B B2 3 0.0000 0.0000 0.4079 1
B B3 3 0.0000 0.0000 0.8963 1
H H4 9 0.0892 0.6868 0.5452 1
H H5 9 0.1859 0.3738 0.0557 1
H H6 3 0.0000 0.0000 0.4629 1
H H7 3 0.0000 0.0000 0.9516 1
] | 6.394 | 0.011 | 0.7352 | 0.0164 |
MP | LiFePO4 | data_[Li12Fe12P12O48]
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 [P6_422]
_cell_length_a [10.6516]
_cell_length_b [10.6516]
_cell_length_c [12.7046]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [181]
_chemical_formula_structural [LiFePO4]
_chemical_formula_sum '[Li12 Fe12 P12 O48]'
_cell_volume [1248.3040]
_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 6 0.0000 0.5000 0.0075 1
Li Li1 3 0.0000 0.0000 0.1667 1
Li Li2 3 0.0000 0.5000 0.3333 1
Fe Fe3 6 0.0000 0.2526 0.8333 1
Fe Fe4 6 0.2478 0.4956 0.5000 1
P P5 6 0.0000 0.2432 0.3333 1
P P6 6 0.2479 0.4957 0.0000 1
O O7 12 0.0656 0.1895 0.2472 1
O O8 12 0.1044 0.4046 0.9381 1
O O9 12 0.1114 0.3922 0.3826 1
O O10 12 0.2045 0.5836 0.0738 1
] | 3.046 | 0.069 | 0.5518 | 0.0698 |
MP | TlGeS2 | data_[Tl8Ge8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.2632]
_cell_length_b [6.7434]
_cell_length_c [14.5313]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TlGeS2]
_chemical_formula_sum '[Tl8 Ge8 S16]'
_cell_volume [907.6973]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.0169 0.7500 0.3773 1
Tl Tl1 4 0.1414 0.2500 0.1817 1
Ge Ge2 4 0.0843 0.2500 0.9572 1
Ge Ge3 4 0.2436 0.7500 0.9268 1
S S4 8 0.1443 0.0049 0.8456 1
S S5 4 0.0217 0.2500 0.4132 1
S S6 4 0.1711 0.7500 0.0743 1
] | 1.958 | 0.0 | 0.4505 | 0.0 |
MP | BaHfO3 | data_[Ba1Hf1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Hf 1.3000 1.5500 0.8500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.2045]
_cell_length_b [4.2045]
_cell_length_c [4.2045]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [BaHfO3]
_chemical_formula_sum '[Ba1 Hf1 O3]'
_cell_volume [74.3255]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.5000 0.5000 0.5000 1
Hf Hf1 1 0.0000 0.0000 0.0000 1
O O2 3 0.0000 0.0000 0.5000 1
] | 3.539 | 0.0 | 0.5879 | 0.0 |
MP | Na3Zr2Si2PO12 | data_[Na12Zr8Si8P4O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zr 1.3300 1.5500 0.8600
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.1602]
_cell_length_b [9.1692]
_cell_length_c [16.3217]
_cell_angle_alpha [73.7800]
_cell_angle_beta [89.1084]
_cell_angle_gamma [60.0498]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na3Zr2Si2PO12]
_chemical_formula_sum '[Na12 Zr8 Si8 P4 O48]'
_cell_volume [1127.8276]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.0814 0.9461 0.2860 1
Na Na1 1 0.1257 0.5974 0.8752 1
Na Na2 1 0.1723 0.3112 0.4624 1
Na Na3 1 0.3182 0.6949 0.0425 1
Na Na4 1 0.3679 0.3939 0.6200 1
Na Na5 1 0.4305 0.0505 0.2085 1
Na Na6 1 0.5385 0.9217 0.8128 1
Na Na7 1 0.6206 0.6066 0.3705 1
Na Na8 1 0.6725 0.3153 0.9626 1
Na Na9 1 0.8216 0.6937 0.5419 1
Na Na10 1 0.8666 0.3971 0.1195 1
Na Na11 1 0.8739 0.0278 0.7277 1
Zr Zr12 1 0.0809 0.3494 0.7188 1
Zr Zr13 1 0.1681 0.1507 0.0290 1
Zr Zr14 1 0.3174 0.8560 0.4713 1
Zr Zr15 1 0.4214 0.6499 0.7782 1
Zr Zr16 1 0.5831 0.3505 0.2208 1
Zr Zr17 1 0.6711 0.1484 0.5297 1
Zr Zr18 1 0.8184 0.8541 0.9716 1
Zr Zr19 1 0.9239 0.6519 0.2806 1
Si Si20 1 0.0858 0.7518 0.6335 1
Si Si21 1 0.3395 0.5272 0.3820 1
Si Si22 1 0.3777 0.0431 0.6243 1
Si Si23 1 0.4093 0.2485 0.8699 1
Si Si24 1 0.5862 0.7529 0.1318 1
Si Si25 1 0.8377 0.5293 0.8802 1
Si Si26 1 0.8733 0.0447 0.1244 1
Si Si27 1 0.9104 0.2494 0.3688 1
P P28 1 0.1241 0.9572 0.8731 1
P P29 1 0.1607 0.4714 0.1203 1
P P30 1 0.6254 0.9556 0.3749 1
P P31 1 0.6621 0.4703 0.6191 1
O O32 1 0.0390 0.0708 0.1245 1
O O33 1 0.0421 0.5218 0.1888 1
O O34 1 0.0678 0.5790 0.6388 1
O O35 1 0.0827 0.1086 0.7897 1
O O36 1 0.0844 0.6229 0.0327 1
O O37 1 0.0996 0.0687 0.3945 1
O O38 1 0.1502 0.5623 0.3547 1
O O39 1 0.1559 0.9981 0.9550 1
O O40 1 0.1711 0.7308 0.7271 1
O O41 1 0.1783 0.2980 0.1124 1
O O42 1 0.2077 0.2314 0.6242 1
O O43 1 0.2119 0.7536 0.5609 1
O O44 1 0.2841 0.2514 0.9429 1
O O45 1 0.2895 0.7808 0.8754 1
O O46 1 0.3237 0.2578 0.7792 1
O O47 1 0.3237 0.7102 0.3887 1
O O48 1 0.3392 0.4356 0.1479 1
O O49 1 0.3449 0.0043 0.5361 1
O O50 1 0.3982 0.9345 0.1015 1
O O51 1 0.4110 0.8787 0.7097 1
O O52 1 0.4229 0.3670 0.4747 1
O O53 1 0.4332 0.4179 0.8605 1
O O54 1 0.4632 0.4704 0.3090 1
O O55 1 0.4713 0.9283 0.3754 1
O O56 1 0.5432 0.0681 0.6256 1
O O57 1 0.5457 0.5183 0.6892 1
O O58 1 0.5639 0.5820 0.1395 1
O O59 1 0.5811 0.6214 0.5317 1
O O60 1 0.5904 0.1074 0.2920 1
O O61 1 0.5964 0.0640 0.8968 1
O O62 1 0.6445 0.5720 0.8545 1
O O63 1 0.6572 0.9945 0.4570 1
O O64 1 0.6715 0.7402 0.2232 1
O O65 1 0.6812 0.2953 0.6131 1
O O66 1 0.7027 0.2322 0.1243 1
O O67 1 0.7136 0.7463 0.0590 1
O O68 1 0.7877 0.2451 0.4420 1
O O69 1 0.7882 0.7773 0.3768 1
O O70 1 0.8261 0.7102 0.8880 1
O O71 1 0.8268 0.2620 0.2763 1
O O72 1 0.8383 0.4409 0.6446 1
O O73 1 0.8402 0.0047 0.0369 1
O O74 1 0.8963 0.9305 0.6053 1
O O75 1 0.9139 0.8809 0.2114 1
O O76 1 0.9201 0.3683 0.9732 1
O O77 1 0.9277 0.4228 0.3600 1
O O78 1 0.9594 0.4704 0.8072 1
O O79 1 0.9727 0.9245 0.8774 1
] | 4.35 | 0.01 | 0.6384 | 0.0152 |
MP | ReC2(IO)2 | data_[Re9C18I18O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [7.3055]
_cell_length_b [7.3055]
_cell_length_c [37.8711]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [ReC2(IO)2]
_chemical_formula_sum '[Re9 C18 I18 O18]'
_cell_volume [1750.4133]
_cell_formula_units_Z [9]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Re Re0 6 0.0000 0.0000 0.0919 1
Re Re1 3 0.0000 0.0000 0.0000 1
C C2 18 0.0073 0.7862 0.8799 1
I I3 18 0.0039 0.7020 0.0436 1
O O4 18 0.0124 0.6923 0.1968 1
] | 0.629 | 0.106 | 0.2378 | 0.0971 |
MP | H13(C5N)2 | data_[H104C80N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.4609]
_cell_length_b [13.5559]
_cell_length_c [13.2215]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.9789]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13(C5N)2]
_chemical_formula_sum '[H104 C80 N16]'
_cell_volume [2009.3982]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0080 0.6212 0.6721 1
H H1 4 0.0168 0.0892 0.9599 1
H H2 4 0.0356 0.7401 0.3027 1
H H3 4 0.0514 0.0833 0.1575 1
H H4 4 0.0593 0.1044 0.4675 1
H H5 4 0.1181 0.1677 0.3722 1
H H6 4 0.1230 0.1646 0.6389 1
H H7 4 0.1290 0.1527 0.9123 1
H H8 4 0.1555 0.6208 0.0874 1
H H9 4 0.1746 0.0506 0.4151 1
H H10 4 0.1841 0.7496 0.1007 1
H H11 4 0.2024 0.6876 0.9862 1
H H12 4 0.2475 0.0109 0.1883 1
H H13 4 0.2482 0.5552 0.8057 1
H H14 4 0.2686 0.2452 0.7764 1
H H15 4 0.2939 0.0525 0.8926 1
H H16 4 0.3342 0.5057 0.0974 1
H H17 4 0.3691 0.0258 0.2943 1
H H18 4 0.3692 0.1837 0.4350 1
H H19 4 0.3796 0.5740 0.9963 1
H H20 4 0.3822 0.6034 0.3524 1
H H21 4 0.3910 0.5505 0.5763 1
H H22 4 0.4783 0.5618 0.1192 1
H H23 4 0.4820 0.7416 0.4272 1
H H24 4 0.4834 0.6533 0.6228 1
H H25 4 0.4868 0.0365 0.8165 1
C C26 4 0.0442 0.5866 0.3443 1
C C27 4 0.0607 0.0950 0.8935 1
C C28 4 0.0933 0.6758 0.3214 1
C C29 4 0.1141 0.5017 0.3696 1
C C30 4 0.1421 0.1206 0.4411 1
C C31 4 0.2092 0.1864 0.6234 1
C C32 4 0.2134 0.6808 0.0706 1
C C33 4 0.2160 0.6849 0.3202 1
C C34 4 0.2334 0.1683 0.5256 1
C C35 4 0.2361 0.5115 0.3721 1
C C36 4 0.2866 0.6004 0.3485 1
C C37 4 0.2923 0.2314 0.7019 1
C C38 4 0.3039 0.5279 0.7539 1
C C39 4 0.3363 0.7056 0.7403 1
C C40 4 0.3462 0.1961 0.5101 1
C C41 4 0.3851 0.5703 0.0803 1
C C42 4 0.4035 0.7132 0.1968 1
C C43 4 0.4069 0.2422 0.1874 1
C C44 4 0.4314 0.2391 0.5888 1
C C45 4 0.4418 0.5869 0.6463 1
N N46 4 0.2565 0.7225 0.7955 1
N N47 4 0.3376 0.6597 0.1174 1
N N48 4 0.3642 0.6111 0.7174 1
N N49 4 0.4838 0.1942 0.2686 1
] | 3.121 | 0.147 | 0.5576 | 0.1243 |
MP | VBiPbO5 | data_[V2Bi2Pb2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Bi 2.0200 1.6000 1.0350
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.8314]
_cell_length_b [7.3177]
_cell_length_c [7.3291]
_cell_angle_alpha [106.2898]
_cell_angle_beta [97.9507]
_cell_angle_gamma [112.3944]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [VBiPbO5]
_chemical_formula_sum '[V2 Bi2 Pb2 O10]'
_cell_volume [266.7524]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 1 0.4219 0.6926 0.6210 1
V V1 1 0.7352 0.3933 0.9248 1
Bi Bi2 1 0.1668 0.0766 0.5238 1
Bi Bi3 1 0.9883 0.0106 0.0188 1
Pb Pb4 1 0.3917 0.7332 0.1577 1
Pb Pb5 1 0.7612 0.3566 0.3845 1
O O6 1 0.2231 0.7624 0.4777 1
O O7 1 0.2311 0.4250 0.5815 1
O O8 1 0.3199 0.0658 0.2700 1
O O9 1 0.4786 0.3548 0.0219 1
O O10 1 0.5272 0.8486 0.8757 1
O O11 1 0.6233 0.2457 0.6675 1
O O12 1 0.6858 0.7238 0.5342 1
O O13 1 0.8352 0.0239 0.2734 1
O O14 1 0.9192 0.6636 0.9717 1
O O15 1 0.9463 0.3263 0.0582 1
] | 2.925 | 0.0 | 0.5422 | 0.0 |
MP | Ti3(BiO3)4 | data_[Ti12Bi16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [33.5792]
_cell_length_b [5.4302]
_cell_length_c [5.4960]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0847]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Ti3(BiO3)4]
_chemical_formula_sum '[Ti12 Bi16 O48]'
_cell_volume [1002.1492]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.1208 0.2519 0.9761 1
Ti Ti1 4 0.2519 0.2546 0.9808 1
Ti Ti2 4 0.3783 0.2533 0.9715 1
Bi Bi3 4 0.0367 0.2513 0.5320 1
Bi Bi4 4 0.1830 0.2451 0.5250 1
Bi Bi5 4 0.3162 0.2464 0.5178 1
Bi Bi6 4 0.4598 0.2404 0.5396 1
O O7 4 0.0689 0.2947 0.9705 1
O O8 4 0.1277 0.0359 0.6771 1
O O9 4 0.1392 0.4812 0.2308 1
O O10 4 0.1946 0.1798 0.9337 1
O O11 4 0.2438 0.4544 0.6539 1
O O12 4 0.2625 0.0373 0.2317 1
O O13 4 0.3101 0.3290 0.9283 1
O O14 4 0.3608 0.0334 0.2308 1
O O15 4 0.3758 0.4478 0.6525 1
O O16 4 0.4308 0.1916 0.9605 1
O O17 4 0.4991 0.4982 0.7666 1
O O18 4 0.4994 0.0016 0.2629 1
] | 2.343 | 0.008 | 0.4907 | 0.0128 |
MP | EuN3O14 | data_[Eu2N6O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
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 [6.4522]
_cell_length_b [9.6685]
_cell_length_c [10.4570]
_cell_angle_alpha [64.1627]
_cell_angle_beta [87.5989]
_cell_angle_gamma [77.4695]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [EuN3O14]
_chemical_formula_sum '[Eu2 N6 O28]'
_cell_volume [572.1181]
_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
[
Eu Eu0 2 0.2069 0.1208 0.2269 1
N N1 2 0.0147 0.7141 0.6132 1
N N2 2 0.0375 0.2276 0.9362 1
N N3 2 0.4889 0.8094 0.3666 1
O O4 2 0.0041 0.6473 0.7501 1
O O5 2 0.0234 0.6927 0.9917 1
O O6 2 0.0447 0.7363 0.1803 1
O O7 2 0.0938 0.1424 0.4495 1
O O8 2 0.1220 0.6469 0.5496 1
O O9 2 0.1633 0.9594 0.7597 1
O O10 2 0.1902 0.1051 0.9980 1
O O11 2 0.3190 0.8920 0.8465 1
O O12 2 0.3918 0.3199 0.5750 1
O O13 2 0.3981 0.4370 0.9314 1
O O14 2 0.4173 0.8695 0.2358 1
O O15 2 0.4246 0.8984 0.4305 1
O O16 2 0.4831 0.3596 0.2199 1
O O17 2 0.4986 0.4973 0.8196 1
] | 0.332 | 0.501 | 0.1554 | 0.2961 |
MP | Ba3AlF9 | data_[Ba24Al8F72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Al 1.6100 1.2500 0.6750
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [20.0938]
_cell_length_b [5.6758]
_cell_length_c [15.4070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba3AlF9]
_chemical_formula_sum '[Ba24 Al8 F72]'
_cell_volume [1757.1574]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0020 0.7500 0.3780 1
Ba Ba1 4 0.0305 0.2500 0.9076 1
Ba Ba2 4 0.1079 0.2500 0.1908 1
Ba Ba3 4 0.1776 0.7500 0.0067 1
Ba Ba4 4 0.1836 0.7500 0.5755 1
Ba Ba5 4 0.2434 0.2500 0.7896 1
Al Al6 4 0.1116 0.7500 0.7782 1
Al Al7 4 0.1198 0.2500 0.4258 1
F F8 8 0.0727 0.0056 0.0454 1
F F9 8 0.0790 0.0197 0.4935 1
F F10 8 0.0966 0.5214 0.6965 1
F F11 8 0.1338 0.5200 0.8575 1
F F12 8 0.1573 0.0240 0.3573 1
F F13 8 0.2136 0.5074 0.1459 1
F F14 4 0.0277 0.7500 0.8203 1
F F15 4 0.0460 0.2500 0.3557 1
F F16 4 0.0539 0.7500 0.2258 1
F F17 4 0.1884 0.2500 0.5037 1
F F18 4 0.1999 0.7500 0.7496 1
F F19 4 0.2262 0.2500 0.9612 1
] | 6.494 | 0.011 | 0.7392 | 0.0164 |
MP | KCu24Ag9H48Pb26(Cl31O24)2 | data_[K1Cu24Ag9H48Pb26Cl62O48]
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
Ag 1.9300 1.6000 1.0867
H 2.2000 0.2500 0.0000
Pb 2.3300 1.8000 1.1225
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [15.4936]
_cell_length_b [15.4936]
_cell_length_c [15.4936]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [KCu24Ag9H48Pb26(Cl31O24)2]
_chemical_formula_sum '[K1 Cu24 Ag9 H48 Pb26 Cl62 O48]'
_cell_volume [3719.2682]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.5000 0.5000 0.5000 1
Cu Cu1 24 0.0941 0.2561 0.2561 1
Ag Ag2 6 0.0000 0.0000 0.1549 1
Ag Ag3 3 0.0000 0.0000 0.5000 1
H H4 24 0.0000 0.1481 0.3352 1
H H5 24 0.1665 0.1665 0.3672 1
Pb Pb6 12 0.0000 0.2752 0.5000 1
Pb Pb7 8 0.3038 0.3038 0.3038 1
Pb Pb8 6 0.2238 0.5000 0.5000 1
Cl Cl9 24 0.1213 0.3857 0.3857 1
Cl Cl10 12 0.1328 0.1328 0.5000 1
Cl Cl11 12 0.3317 0.3317 0.5000 1
Cl Cl12 8 0.1208 0.1208 0.1208 1
Cl Cl13 6 0.0000 0.0000 0.3323 1
O O14 24 0.0000 0.2118 0.3308 1
O O15 24 0.1862 0.1862 0.3096 1
] | 0.031 | 0.046 | 0.0259 | 0.0509 |
MP | LiC2NO6 | data_[Li3C6N3O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [4.5401]
_cell_length_b [4.5401]
_cell_length_c [14.9277]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [LiC2NO6]
_chemical_formula_sum '[Li3 C6 N3 O18]'
_cell_volume [266.4796]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 3 0.0000 0.0000 0.0000 1
C C1 6 0.0000 0.0000 0.2407 1
N N2 3 -0.0000 0.0000 0.5000 1
O O3 18 0.0118 0.2914 0.2440 1
] | 1.616 | 0.695 | 0.4092 | 0.3651 |
MP | K5H3S4N2O15 | data_[K30H18S24N12O90]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
H 2.2000 0.2500 0.0000
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 [12.0202]
_cell_length_b [14.1671]
_cell_length_c [16.3180]
_cell_angle_alpha [86.2518]
_cell_angle_beta [77.0762]
_cell_angle_gamma [73.6935]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K5H3S4N2O15]
_chemical_formula_sum '[K30 H18 S24 N12 O90]'
_cell_volume [2599.4546]
_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 0.0128 0.7004 0.0632 1
K K1 2 0.0309 0.8830 0.4200 1
K K2 2 0.0709 0.4258 0.1724 1
K K3 2 0.1355 0.9372 0.9253 1
K K4 2 0.1575 0.1289 0.2728 1
K K5 2 0.1716 0.5283 0.3996 1
K K6 2 0.1827 0.7120 0.7546 1
K K7 2 0.2196 0.2563 0.5142 1
K K8 2 0.2751 0.3535 0.7445 1
K K9 2 0.3037 0.7790 0.2605 1
K K10 2 0.3530 0.5377 0.0915 1
K K11 2 0.4048 0.0825 0.8415 1
K K12 2 0.4142 0.9624 0.6030 1
K K13 2 0.4319 0.1934 0.0744 1
K K14 2 0.4798 0.6239 0.5847 1
H H15 2 0.0835 0.9176 0.1699 1
H H16 2 0.0906 0.9517 0.7077 1
H H17 2 0.1178 0.8904 0.6253 1
H H18 2 0.2479 0.7417 0.5061 1
H H19 2 0.2683 0.7738 0.0435 1
H H20 2 0.2808 0.7126 0.9631 1
H H21 2 0.4202 0.6122 0.3710 1
H H22 2 0.4203 0.5809 0.8369 1
H H23 2 0.4409 0.5505 0.2889 1
S S24 2 0.0086 0.6746 0.5995 1
S S25 2 0.0465 0.6966 0.2607 1
S S26 2 0.1174 0.1353 0.0764 1
S S27 2 0.1587 0.1255 0.7356 1
S S28 2 0.1750 0.5018 0.9351 1
S S29 2 0.2470 0.5239 0.5842 1
S S30 2 0.2680 0.9612 0.4351 1
S S31 2 0.3263 0.9599 0.0704 1
S S32 2 0.3363 0.3320 0.2689 1
S S33 2 0.4122 0.7985 0.7690 1
S S34 2 0.4221 0.3618 0.9040 1
S S35 2 0.4974 0.8048 0.4022 1
N N36 2 0.0077 0.1835 0.7788 1
N N37 2 0.1609 0.6394 0.5533 1
N N38 2 0.1755 0.0168 0.1165 1
N N39 2 0.3250 0.4768 0.8824 1
N N40 2 0.3470 0.8403 0.4560 1
N N41 2 0.4844 0.3137 0.2120 1
O O42 2 0.0009 0.1678 0.1328 1
O O43 2 0.0060 0.3226 0.3084 1
O O44 2 0.0275 0.3607 0.7608 1
O O45 2 0.0349 0.2271 0.4356 1
O O46 2 0.0374 0.3989 0.4299 1
O O47 2 0.0381 0.7036 0.3515 1
O O48 2 0.0617 0.8756 0.2384 1
O O49 2 0.0638 0.9052 0.6799 1
O O50 2 0.1044 0.9574 0.1029 1
O O51 2 0.1094 0.1242 0.9891 1
O O52 2 0.1211 0.5998 0.9036 1
O O53 2 0.1329 0.4251 0.9062 1
O O54 2 0.1592 0.9742 0.5007 1
O O55 2 0.1672 0.5016 0.0266 1
O O56 2 0.1691 0.6670 0.2126 1
O O57 2 0.1766 0.0257 0.7710 1
O O58 2 0.1796 0.1244 0.6434 1
O O59 2 0.1869 0.4512 0.5711 1
O O60 2 0.1988 0.1917 0.0858 1
O O61 2 0.2140 0.7108 0.5720 1
O O62 2 0.2227 0.1833 0.7685 1
O O63 2 0.2310 0.7328 0.0189 1
O O64 2 0.2441 0.9626 0.3503 1
O O65 2 0.2550 0.5322 0.6720 1
O O66 2 0.2759 0.4291 0.2391 1
O O67 2 0.2850 0.7776 0.4347 1
O O68 2 0.2993 0.2523 0.2398 1
O O69 2 0.3104 0.7944 0.8369 1
O O70 2 0.3324 0.3304 0.3597 1
O O71 2 0.3415 0.0246 0.4452 1
O O72 2 0.3445 0.8583 0.1013 1
O O73 2 0.3446 0.9647 0.9780 1
O O74 2 0.3597 0.5158 0.5249 1
O O75 2 0.3661 0.2854 0.8930 1
O O76 2 0.3738 0.5501 0.9029 1
O O77 2 0.3859 0.5725 0.3420 1
O O78 2 0.3874 0.7939 0.6852 1
O O79 2 0.3914 0.0146 0.1055 1
O O80 2 0.4428 0.3654 0.9892 1
O O81 2 0.4453 0.1438 0.5516 1
O O82 2 0.4640 0.8786 0.7776 1
O O83 2 0.4672 0.3023 0.5851 1
O O84 2 0.4699 0.6103 0.7694 1
O O85 2 0.4729 0.6379 0.1620 1
O O86 2 0.4920 0.1680 0.6872 1
] | 4.005 | 0.197 | 0.6181 | 0.1543 |
MP | NaLi15V16O48 | data_[Na2Li30V32O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [18.3400]
_cell_length_b [8.6366]
_cell_length_c [12.8126]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.3173]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [NaLi15V16O48]
_chemical_formula_sum '[Na2 Li30 V32 O96]'
_cell_volume [2008.1049]
_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 0.1001 0.5000 1
Li Li1 4 0.1249 0.5351 0.3752 1
Li Li2 4 0.1251 0.0345 0.8751 1
Li Li3 4 0.1251 0.8911 0.3756 1
Li Li4 4 0.1252 0.3924 0.8752 1
Li Li5 4 0.2494 0.0906 0.2499 1
Li Li6 4 0.2498 0.2326 0.7498 1
Li Li7 2 0.0000 0.2328 0.0000 1
Li Li8 2 0.0000 0.5903 0.0000 1
Li Li9 2 0.0000 0.7304 0.5000 1
V V10 4 0.0148 0.2199 0.2692 1
V V11 4 0.0150 0.7177 0.7727 1
V V12 4 0.1102 0.9071 0.1029 1
V V13 4 0.1113 0.4093 0.6045 1
V V14 4 0.1402 0.4077 0.1465 1
V V15 4 0.1419 0.9032 0.6491 1
V V16 4 0.2345 0.2173 0.4777 1
V V17 4 0.2351 0.7179 0.9781 1
O O18 4 0.0296 0.7864 0.1177 1
O O19 4 0.0298 0.2964 0.6238 1
O O20 4 0.0437 0.0453 0.3127 1
O O21 4 0.0445 0.5424 0.8121 1
O O22 4 0.0472 0.7018 0.3382 1
O O23 4 0.0474 0.2014 0.8411 1
O O24 4 0.0776 0.4234 0.0363 1
O O25 4 0.0804 0.0826 0.0640 1
O O26 4 0.0812 0.5836 0.5639 1
O O27 4 0.0825 0.9081 0.5359 1
O O28 4 0.0958 0.8382 0.7585 1
O O29 4 0.0961 0.3388 0.2565 1
O O30 4 0.1537 0.3372 0.4933 1
O O31 4 0.1546 0.8388 0.9929 1
O O32 4 0.1689 0.0823 0.6847 1
O O33 4 0.1698 0.5830 0.1861 1
O O34 4 0.1721 0.9231 0.2138 1
O O35 4 0.1737 0.4252 0.7147 1
O O36 4 0.2026 0.2019 0.9114 1
O O37 4 0.2027 0.7019 0.4120 1
O O38 4 0.2052 0.0417 0.4390 1
O O39 4 0.2054 0.5425 0.9389 1
O O40 4 0.2207 0.2865 0.1320 1
O O41 4 0.2230 0.7846 0.6347 1
] | 3.046 | 0.022 | 0.5518 | 0.0285 |
MP | Li3ReN2 | data_[Li24Re8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Re 1.9000 1.3500 0.7125
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [7.2007]
_cell_length_b [7.2007]
_cell_length_c [11.2363]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [Li3ReN2]
_chemical_formula_sum '[Li24 Re8 N16]'
_cell_volume [582.6031]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 16 0.2440 0.2440 0.5000 1
Li Li1 8 0.0000 0.0000 0.1180 1
Re Re2 8 0.0000 0.0000 0.3839 1
N N3 16 0.0000 0.2270 0.3137 1
] | 0.092 | 0.222 | 0.0604 | 0.1684 |
MP | Cs3Fe2Cl9 | data_[Cs3Fe2Cl9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Fe 1.8300 1.4000 0.8525
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [7.3621]
_cell_length_b [7.3621]
_cell_length_c [8.9643]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Cs3Fe2Cl9]
_chemical_formula_sum '[Cs3 Fe2 Cl9]'
_cell_volume [420.7718]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.3333 0.6667 0.3306 1
Cs Cs1 1 0.0000 0.0000 0.0000 1
Fe Fe2 2 0.3333 0.6667 0.8143 1
Cl Cl3 6 0.1788 0.3575 0.6847 1
Cl Cl4 3 0.0000 0.5000 0.0000 1
] | 0.5 | 0.076 | 0.205 | 0.0752 |
MP | Ba5SrNd2Fe4O15 | data_[Ba20Sr4Nd8Fe16O60]
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
Nd 1.1400 1.8500 1.2765
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [11.8916]
_cell_length_b [20.5338]
_cell_length_c [7.0938]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0699]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Ba5SrNd2Fe4O15]
_chemical_formula_sum '[Ba20 Sr4 Nd8 Fe16 O60]'
_cell_volume [1732.1626]
_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 0.0001 0.1740 0.6655 1
Ba Ba1 4 0.0001 0.0001 0.0015 1
Ba Ba2 4 0.0010 0.3321 0.9815 1
Ba Ba3 4 0.2402 0.4117 0.6662 1
Ba Ba4 4 0.2588 0.0879 0.1635 1
Sr Sr5 4 0.2826 0.2390 0.8336 1
Nd Nd6 4 0.2175 0.2607 0.3349 1
Nd Nd7 4 0.4997 0.0218 0.8378 1
Fe Fe8 4 0.2317 0.4119 0.1638 1
Fe Fe9 4 0.2687 0.0895 0.6601 1
Fe Fe10 4 0.4979 0.3213 0.6635 1
Fe Fe11 4 0.4979 0.1670 0.0242 1
O O12 4 0.0057 0.2504 0.3399 1
O O13 4 0.1227 0.2931 0.6611 1
O O14 4 0.1249 0.3765 0.3404 1
O O15 4 0.1320 0.1964 0.0340 1
O O16 4 0.1347 0.4692 0.0276 1
O O17 4 0.1453 0.0482 0.7652 1
O O18 4 0.2285 0.1642 0.5176 1
O O19 4 0.2707 0.3358 0.0344 1
O O20 4 0.3559 0.4531 0.2668 1
O O21 4 0.3646 0.0313 0.5267 1
O O22 4 0.3665 0.3038 0.5178 1
O O23 4 0.3757 0.2074 0.1753 1
O O24 4 0.3780 0.1209 0.8393 1
O O25 4 0.4987 0.4042 0.7667 1
O O26 4 0.4997 0.0815 0.1667 1
] | 2.417 | 0.0 | 0.4978 | 0.0 |
MP | FeBiO3 | data_[Fe1Bi1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.7514]
_cell_length_b [3.7514]
_cell_length_c [4.8798]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [FeBiO3]
_chemical_formula_sum '[Fe1 Bi1 O3]'
_cell_volume [68.6744]
_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
[
Fe Fe0 1 0.0000 0.0000 0.5238 1
Bi Bi1 1 0.5000 0.5000 0.9513 1
O O2 2 0.0000 0.5000 0.6696 1
O O3 1 0.0000 0.0000 0.1437 1
] | 1.346 | 0.027 | 0.3716 | 0.0335 |
MP | MgAgF3 | data_[Mg1Ag1F3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ag 1.9300 1.6000 1.0867
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.9882]
_cell_length_b [3.9882]
_cell_length_c [3.9882]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [MgAgF3]
_chemical_formula_sum '[Mg1 Ag1 F3]'
_cell_volume [63.4361]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 1 0.0000 0.0000 0.0000 1
Ag Ag1 1 0.5000 0.5000 0.5000 1
F F2 3 0.0000 0.0000 0.5000 1
] | 2.375 | 0.033 | 0.4938 | 0.0392 |
MP | NaSbN2 | data_[Na16Sb16N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sb 2.0500 1.4500 0.8300
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.6833]
_cell_length_b [11.4626]
_cell_length_c [15.7687]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [NaSbN2]
_chemical_formula_sum '[Na16 Sb16 N32]'
_cell_volume [1027.2521]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.2251 0.5001 0.4431 1
Na Na1 8 0.2290 0.7209 0.8126 1
Sb Sb2 8 0.2156 0.5168 0.1888 1
Sb Sb3 8 0.2390 0.7320 0.5651 1
N N4 8 0.0186 0.1662 0.0091 1
N N5 8 0.0584 0.0245 0.7994 1
N N6 8 0.0868 0.0864 0.5965 1
N N7 8 0.1153 0.6836 0.1683 1
] | 1.155 | 0.229 | 0.3417 | 0.1722 |
MP | Cs2Mg2(MoO4)3 | data_[Cs8Mg8Mo12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mg 1.3100 1.5000 0.8600
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [11.0707]
_cell_length_b [11.0707]
_cell_length_c [11.0707]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Cs2Mg2(MoO4)3]
_chemical_formula_sum '[Cs8 Mg8 Mo12 O48]'
_cell_volume [1356.8452]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0496 0.0496 0.0496 1
Cs Cs1 4 0.1813 0.3187 0.6813 1
Mg Mg2 4 0.1033 0.8967 0.3967 1
Mg Mg3 4 0.1636 0.6636 0.8364 1
Mo Mo4 12 0.0213 0.2121 0.3761 1
O O5 12 0.0131 0.5640 0.7696 1
O O6 12 0.0165 0.0561 0.3309 1
O O7 12 0.0482 0.8053 0.2375 1
O O8 12 0.1000 0.8258 0.7594 1
] | 4.271 | 0.0 | 0.6339 | 0.0 |
MP | Li2FeO2F | data_[Li4Fe2O4F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [2.9674]
_cell_length_b [2.9674]
_cell_length_c [14.4911]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Li2FeO2F]
_chemical_formula_sum '[Li4 Fe2 O4 F2]'
_cell_volume [110.5058]
_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 0.3333 0.6667 0.3389 1
Li Li1 1 0.0000 0.0000 0.0000 1
Li Li2 1 0.0000 0.0000 0.5000 1
Fe Fe3 2 0.3333 0.6667 0.8312 1
O O4 2 0.0000 0.0000 0.2466 1
O O5 2 0.3333 0.6667 0.0909 1
F F6 2 0.3333 0.6667 0.5809 1
] | 1.849 | 0.003 | 0.4379 | 0.0058 |
MP | IF7 | data_[I4F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
I 2.6600 1.4000 1.2733
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Aea2]
_cell_length_a [9.4907]
_cell_length_b [8.2973]
_cell_length_c [6.2644]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [41]
_chemical_formula_structural [IF7]
_chemical_formula_sum '[I4 F28]'
_cell_volume [493.3031]
_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
[
I I0 4 0.0000 0.0000 0.3677 1
F F1 8 0.0947 0.3073 0.7921 1
F F2 8 0.1055 0.4360 0.1136 1
F F3 8 0.1580 0.1312 0.3414 1
F F4 4 0.0000 0.0000 0.0666 1
] | 1.803 | 0.006 | 0.4325 | 0.0101 |
MP | CeZr3O8 | data_[Ce4Zr12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.4651]
_cell_length_b [10.5318]
_cell_length_c [5.3192]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9092]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CeZr3O8]
_chemical_formula_sum '[Ce4 Zr12 O32]'
_cell_volume [586.1810]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.0000 0.3697 0.7500 1
Zr Zr1 8 0.2488 0.3731 0.2519 1
Zr Zr2 4 0.0000 0.1185 0.2500 1
O O3 8 0.1164 0.0180 0.5602 1
O O4 8 0.1251 0.2299 0.9689 1
O O5 8 0.1254 0.2570 0.4521 1
O O6 8 0.1327 0.4894 0.0254 1
] | 1.918 | 0.045 | 0.4459 | 0.0501 |
MP | PbI2 | data_[Pb1I2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.6894]
_cell_length_b [4.6894]
_cell_length_c [7.5032]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [PbI2]
_chemical_formula_sum '[Pb1 I2]'
_cell_volume [142.8937]
_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
[
Pb Pb0 1 0.0000 0.0000 0.0000 1
I I1 2 0.3333 0.6667 0.2470 1
] | 2.37 | 0.002 | 0.4933 | 0.0042 |
MP | Ca2MgZn | data_[Ca4Mg2Zn2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [13.1385]
_cell_length_b [13.8938]
_cell_length_c [18.5696]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ca2MgZn]
_chemical_formula_sum '[Ca4 Mg2 Zn2]'
_cell_volume [3389.7404]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.2605 0.0000 1
Mg Mg1 2 0.0000 0.0000 0.0000 1
Zn Zn2 2 0.0000 0.5000 0.0000 1
] | 0.224 | 1.517 | 0.1175 | 0.5711 |
MP | K2Sn(HO)6 | data_[K6Sn3H18O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [6.6802]
_cell_length_b [6.6802]
_cell_length_c [12.6936]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [K2Sn(HO)6]
_chemical_formula_sum '[K6 Sn3 H18 O18]'
_cell_volume [490.5627]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 6 0.0000 0.0000 0.2908 1
Sn Sn1 3 0.0000 0.0000 0.0000 1
H H2 18 0.0066 0.5629 0.8043 1
O O3 18 0.0410 0.4611 0.7605 1
] | 3.683 | 0.0 | 0.5976 | 0.0 |
MP | LiB | data_[Li8B8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [4.8254]
_cell_length_b [4.8254]
_cell_length_c [4.8254]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [LiB]
_chemical_formula_sum '[Li8 B8]'
_cell_volume [112.3592]
_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 0.0000 0.0000 0.0000 1
B B1 8 0.0000 0.0000 0.5000 1
] | 1.726 | 0.38 | 0.4231 | 0.246 |
MP | Cu2W2O7 | data_[Cu4W4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
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 [6.2942]
_cell_length_b [6.8968]
_cell_length_c [7.1535]
_cell_angle_alpha [103.0076]
_cell_angle_beta [90.5547]
_cell_angle_gamma [101.4402]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cu2W2O7]
_chemical_formula_sum '[Cu4 W4 O14]'
_cell_volume [296.0734]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.2832 0.7526 0.2893 1
Cu Cu1 2 0.2939 0.2792 0.9212 1
W W2 2 0.2766 0.7230 0.7903 1
W W3 2 0.2785 0.2948 0.4388 1
O O4 2 0.0126 0.3265 0.3359 1
O O5 2 0.2006 0.7041 0.0285 1
O O6 2 0.2277 0.3888 0.7052 1
O O7 2 0.2289 0.0299 0.4184 1
O O8 2 0.3336 0.9919 0.8104 1
O O9 2 0.3898 0.6455 0.4965 1
O O10 2 0.4092 0.2977 0.1822 1
] | 1.026 | 0.101 | 0.3196 | 0.0936 |
MP | WS2 | data_[W3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.1911]
_cell_length_b [3.1911]
_cell_length_c [21.3630]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [WS2]
_chemical_formula_sum '[W3 S6]'
_cell_volume [188.3926]
_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
[
W W0 3 0.0000 0.0000 0.0007 1
S S1 3 0.0000 0.0000 0.2604 1
S S2 3 0.0000 0.0000 0.4076 1
] | 1.602 | 0.001 | 0.4073 | 0.0024 |
MP | Tl2FeC5N6O | data_[Tl8Fe4C20N24O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Fe 1.8300 1.4000 0.8525
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [13.4748]
_cell_length_b [12.7371]
_cell_length_c [6.8598]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.5020]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Tl2FeC5N6O]
_chemical_formula_sum '[Tl8 Fe4 C20 N24 O4]'
_cell_volume [1079.6884]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.0009 0.0322 0.9989 1
Tl Tl1 4 0.3649 0.1147 0.4697 1
Fe Fe2 4 0.1541 0.2936 0.7066 1
C C3 4 0.0212 0.2348 0.7011 1
C C4 4 0.0673 0.4032 0.5235 1
C C5 4 0.1229 0.2255 0.4386 1
C C6 4 0.2221 0.1606 0.8287 1
C C7 4 0.2769 0.3479 0.6606 1
N N8 4 0.0121 0.4649 0.4009 1
N N9 4 0.1083 0.1862 0.2747 1
N N10 4 0.1887 0.3517 0.9435 1
N N11 4 0.2548 0.0782 0.9039 1
N N12 4 0.3478 0.3852 0.6261 1
N N13 4 0.4423 0.3019 0.2066 1
O O14 4 0.2148 0.3886 0.1094 1
] | 2.417 | 0.504 | 0.4978 | 0.2973 |
MP | PrTlSe2 | data_[Pr3Tl3Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Tl 1.6200 1.9000 1.3325
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.3563]
_cell_length_b [4.3563]
_cell_length_c [23.2803]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [PrTlSe2]
_chemical_formula_sum '[Pr3 Tl3 Se6]'
_cell_volume [382.6077]
_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
[
Pr Pr0 3 0.0000 0.0000 0.0000 1
Tl Tl1 3 -0.0000 -0.0000 0.5000 1
Se Se2 6 0.0000 0.0000 0.2629 1
] | 1.236 | 0.0 | 0.3548 | 0.0 |
MP | K2CuBr3 | data_[K8Cu4Br12]
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
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.8137]
_cell_length_b [4.3610]
_cell_length_c [13.3873]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K2CuBr3]
_chemical_formula_sum '[K8 Cu4 Br12]'
_cell_volume [748.0875]
_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 0.0120 0.2500 0.8218 1
K K1 4 0.1760 0.2500 0.4842 1
Cu Cu2 4 0.2455 0.7500 0.6964 1
Br Br3 4 0.0615 0.7500 0.6390 1
Br Br4 4 0.1325 0.2500 0.0548 1
Br Br5 4 0.2253 0.7500 0.2904 1
] | 1.902 | 0.0 | 0.4441 | 0.0 |
MP | Ca6Co3RhO12 | data_[Ca18Co9Rh3O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Co 1.8800 1.3500 0.7683
Rh 2.2800 1.3500 0.7450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [9.1646]
_cell_length_b [9.1646]
_cell_length_c [10.7105]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ca6Co3RhO12]
_chemical_formula_sum '[Ca18 Co9 Rh3 O36]'
_cell_volume [779.0466]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 18 0.0032 0.6332 0.2508 1
Co Co1 6 0.0000 0.0000 0.2561 1
Co Co2 3 0.0000 0.0000 0.5000 1
Rh Rh3 3 0.0000 0.0000 0.0000 1
O O4 18 0.0213 0.1778 0.8764 1
O O5 18 0.0217 0.8468 0.3869 1
] | 0.134 | 0.032 | 0.0804 | 0.0383 |
MP | Sm3NbS3O4 | data_[Sm12Nb4S12O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Nb 1.6000 1.4500 0.8200
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [6.7390]
_cell_length_b [14.3675]
_cell_length_c [7.7239]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Sm3NbS3O4]
_chemical_formula_sum '[Sm12 Nb4 S12 O16]'
_cell_volume [747.8500]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.2169 0.3445 0.0059 1
Sm Sm1 4 0.2220 0.5823 0.2495 1
Sm Sm2 4 0.2289 0.3309 0.4952 1
Nb Nb3 4 0.1788 0.5735 0.7647 1
S S4 4 0.0021 0.2274 0.7606 1
S S5 4 0.0325 0.0084 0.4696 1
S S6 4 0.0491 0.2013 0.2395 1
O O7 4 0.1183 0.6387 0.9789 1
O O8 4 0.1244 0.6128 0.5299 1
O O9 4 0.1345 0.4266 0.2636 1
O O10 4 0.1418 0.4378 0.7427 1
] | 2.389 | 0.004 | 0.4951 | 0.0073 |
MP | CoH14C10(N4O)2 | data_[Co2H28C20N16O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.7654]
_cell_length_b [7.4263]
_cell_length_c [8.2793]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.2559]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CoH14C10(N4O)2]
_chemical_formula_sum '[Co2 H28 C20 N16 O4]'
_cell_volume [777.5902]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.0000 0.0000 0.5000 1
H H1 8 0.1152 0.3799 0.8234 1
H H2 8 0.1362 0.1196 0.1263 1
H H3 4 0.1184 0.5000 0.0137 1
H H4 4 0.2298 0.0000 0.7669 1
H H5 4 0.2467 0.0000 0.2783 1
C C6 8 0.1132 0.3473 0.4190 1
C C7 4 0.1456 0.5000 0.9055 1
C C8 4 0.1829 0.0000 0.8484 1
C C9 4 0.1863 0.0000 0.1444 1
N N10 8 0.0980 0.2040 0.4663 1
N N11 4 0.1322 0.5000 0.3600 1
N N12 4 0.2390 0.0000 0.0219 1
O O13 4 0.0834 0.0000 0.7799 1
] | 2.611 | 0.22 | 0.5156 | 0.1673 |
MP | Sn2W3Cl14 | data_[Sn4W6Cl28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
W 2.3600 1.3500 0.7667
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [9.7294]
_cell_length_b [9.7294]
_cell_length_c [12.5254]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Sn2W3Cl14]
_chemical_formula_sum '[Sn4 W6 Cl28]'
_cell_volume [1026.8134]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 2 0.0000 0.0000 0.2549 1
Sn Sn1 2 0.3333 0.6667 0.3034 1
W W2 6 0.1466 0.5895 0.8383 1
Cl Cl3 6 0.0148 0.6504 0.2392 1
Cl Cl4 6 0.0238 0.6999 0.7268 1
Cl Cl5 6 0.0992 0.5047 0.4486 1
Cl Cl6 6 0.2024 0.4438 0.9715 1
Cl Cl7 2 0.0000 0.0000 0.0620 1
Cl Cl8 2 0.3333 0.6667 0.6919 1
] | 0.764 | 0.0 | 0.2683 | 0.0 |
MP | Li4Mn3V2Sb3O16 | data_[Li4Mn3V2Sb3O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.1518]
_cell_length_b [6.2452]
_cell_length_c [9.8173]
_cell_angle_alpha [87.4642]
_cell_angle_beta [89.9594]
_cell_angle_gamma [60.8384]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Mn3V2Sb3O16]
_chemical_formula_sum '[Li4 Mn3 V2 Sb3 O16]'
_cell_volume [328.9532]
_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 0.0002 0.9951 0.4971 1
Li Li1 1 0.0085 0.9768 0.0147 1
Li Li2 1 0.3416 0.3227 0.1144 1
Li Li3 1 0.6833 0.6380 0.5962 1
Mn Mn4 1 0.1705 0.6613 0.7863 1
Mn Mn5 1 0.3350 0.8394 0.2905 1
Mn Mn6 1 0.8319 0.8295 0.2897 1
V V7 1 0.3190 0.3561 0.5008 1
V V8 1 0.6533 0.7018 0.0268 1
Sb Sb9 1 0.1683 0.1666 0.7855 1
Sb Sb10 1 0.6626 0.1682 0.7837 1
Sb Sb11 1 0.8282 0.3445 0.2837 1
O O12 1 0.0433 0.4577 0.6584 1
O O13 1 0.1445 0.1838 0.4013 1
O O14 1 0.1459 0.6769 0.4114 1
O O15 1 0.3136 0.8621 0.9038 1
O O16 1 0.3474 0.3064 0.8978 1
O O17 1 0.4802 0.0369 0.6635 1
O O18 1 0.4982 0.4633 0.6589 1
O O19 1 0.5332 0.5116 0.1492 1
O O20 1 0.5455 0.9529 0.1549 1
O O21 1 0.6579 0.1940 0.4030 1
O O22 1 0.6865 0.6517 0.3933 1
O O23 1 0.8212 0.8569 0.9011 1
O O24 1 0.8443 0.3089 0.8936 1
O O25 1 0.9699 0.5021 0.1536 1
O O26 1 0.9768 0.0166 0.1967 1
O O27 1 0.9895 0.0179 0.6824 1
] | 0.6 | 0.063 | 0.2308 | 0.0651 |
MP | Mg30FeSiO32 | data_[Mg30Fe1Si1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.5600]
_cell_length_b [8.5600]
_cell_length_c [8.5434]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg30FeSiO32]
_chemical_formula_sum '[Mg30 Fe1 Si1 O32]'
_cell_volume [625.9985]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.0000 0.2512 0.2501 1
Mg Mg1 8 0.2489 0.5000 0.2509 1
Mg Mg2 4 0.2487 0.2487 0.0000 1
Mg Mg3 4 0.2501 0.2501 0.5000 1
Mg Mg4 2 0.0000 0.5000 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.5000 1
Mg Mg6 1 0.0000 0.0000 0.5000 1
Mg Mg7 1 0.5000 0.5000 0.5000 1
Fe Fe8 1 0.0000 0.0000 0.0000 1
Si Si9 1 0.5000 0.5000 0.0000 1
O O10 8 0.2501 0.2501 0.2495 1
O O11 4 0.0000 0.2497 0.5000 1
O O12 4 0.0000 0.2547 0.0000 1
O O13 4 0.0000 0.5000 0.2517 1
O O14 4 0.2411 0.5000 0.0000 1
O O15 4 0.2490 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2514 1
O O17 2 0.5000 0.5000 0.2597 1
] | 1.851 | 0.104 | 0.4382 | 0.0957 |
MP | Ba2YI7 | data_[Ba8Y4I28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.8948]
_cell_length_b [17.8676]
_cell_length_c [12.1277]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5744]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba2YI7]
_chemical_formula_sum '[Ba8 Y4 I28]'
_cell_volume [1710.6585]
_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 0.2690 0.7209 0.5478 1
Ba Ba1 4 0.2703 0.0597 0.6757 1
Y Y2 4 0.2163 0.1276 0.2190 1
I I3 4 0.0002 0.2250 0.7073 1
I I4 4 0.0019 0.6033 0.0683 1
I I5 4 0.1324 0.5698 0.3790 1
I I6 4 0.2964 0.1402 0.9709 1
I I7 4 0.2989 0.5413 0.7137 1
I I8 4 0.4900 0.1052 0.4174 1
I I9 4 0.4927 0.2407 0.6995 1
] | 2.877 | 0.049 | 0.5383 | 0.0535 |
MP | GdH2I3O10 | data_[Gd2H4I6O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
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 [P2_1]
_cell_length_a [7.3913]
_cell_length_b [6.6921]
_cell_length_c [10.1150]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.8865]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [GdH2I3O10]
_chemical_formula_sum '[Gd2 H4 I6 O20]'
_cell_volume [470.4862]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 2 0.2607 0.6551 0.6908 1
H H1 2 0.0980 0.8727 0.9820 1
H H2 2 0.2893 0.9701 0.0831 1
I I3 2 0.0256 0.1833 0.7199 1
I I4 2 0.3384 0.1342 0.4649 1
I I5 2 0.3598 0.4965 0.0869 1
O O6 2 0.0911 0.0615 0.3629 1
O O7 2 0.1574 0.9480 0.7683 1
O O8 2 0.1605 0.4413 0.1478 1
O O9 2 0.1615 0.6113 0.4433 1
O O10 2 0.1996 0.3019 0.6477 1
O O11 2 0.2074 0.8516 0.0696 1
O O12 2 0.2368 0.4826 0.8957 1
O O13 2 0.4097 0.9400 0.6023 1
O O14 2 0.4622 0.0227 0.3528 1
O O15 2 0.4672 0.2433 0.1052 1
] | 3.172 | 0.01 | 0.5615 | 0.0152 |
MP | Rb6WN4 | data_[Rb12W2N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
W 2.3600 1.3500 0.7667
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4_2/nmc]
_cell_length_a [8.5565]
_cell_length_b [8.5565]
_cell_length_c [7.2165]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [137]
_chemical_formula_structural [Rb6WN4]
_chemical_formula_sum '[Rb12 W2 N8]'
_cell_volume [528.3470]
_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 8 0.2043 0.2043 0.5000 1
Rb Rb1 4 0.0000 0.5000 0.2031 1
W W2 2 0.0000 0.0000 0.0000 1
N N3 8 0.0000 0.1893 0.8554 1
] | 0.26 | 0.225 | 0.1308 | 0.17 |
MP | Cs2CeAsS3Cl2 | data_[Cs8Ce4As4S12Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ce 1.1200 1.8500 1.0800
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [17.9831]
_cell_length_b [6.7011]
_cell_length_c [9.5503]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cs2CeAsS3Cl2]
_chemical_formula_sum '[Cs8 Ce4 As4 S12 Cl8]'
_cell_volume [1150.8793]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0725 0.7500 0.0406 1
Cs Cs1 4 0.2192 0.2500 0.8380 1
Ce Ce2 4 0.0571 0.2500 0.4336 1
As As3 4 0.1347 0.7500 0.6223 1
S S4 8 0.0606 0.0038 0.6942 1
S S5 4 0.0903 0.7500 0.4014 1
Cl Cl6 4 0.1056 0.2500 0.1444 1
Cl Cl7 4 0.2170 0.2500 0.4708 1
] | 0.106 | 0.023 | 0.0673 | 0.0295 |
MP | Sm4FeSe6O | data_[Sm8Fe2Se12O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Fe 1.8300 1.4000 0.8525
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [9.5572]
_cell_length_b [9.5572]
_cell_length_c [6.9718]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Sm4FeSe6O]
_chemical_formula_sum '[Sm8 Fe2 Se12 O2]'
_cell_volume [551.4971]
_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 6 0.2007 0.4015 0.6595 1
Sm Sm1 2 0.3333 0.6667 0.2085 1
Fe Fe2 2 0.0000 0.0000 0.4966 1
Se Se3 6 0.0627 0.5313 0.9458 1
Se Se4 6 0.1262 0.2523 0.2668 1
O O5 2 0.3333 0.6667 0.5413 1
] | 1.836 | 0.055 | 0.4364 | 0.0585 |
MP | BaSrZnWO6 | data_[Ba4Sr4Zn4W4O24]
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
Zn 1.6500 1.3500 0.8800
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [8.1642]
_cell_length_b [8.1642]
_cell_length_c [8.1642]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [BaSrZnWO6]
_chemical_formula_sum '[Ba4 Sr4 Zn4 W4 O24]'
_cell_volume [544.1759]
_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 0.2500 0.2500 0.2500 1
Sr Sr1 4 0.2500 0.2500 0.7500 1
Zn Zn2 4 0.0000 0.0000 0.5000 1
W W3 4 0.0000 0.0000 0.0000 1
O O4 24 0.0000 0.0000 0.2396 1
] | 3.397 | 0.02 | 0.578 | 0.0264 |
MP | Mg3BN3 | data_[Mg6B2N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.5645]
_cell_length_b [3.5645]
_cell_length_c [16.1608]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Mg3BN3]
_chemical_formula_sum '[Mg6 B2 N6]'
_cell_volume [177.8291]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.3333 0.6667 0.3775 1
Mg Mg1 2 0.0000 0.0000 0.2500 1
B B2 2 0.0000 0.0000 0.0000 1
N N3 4 0.0000 0.0000 0.0834 1
N N4 2 0.3333 0.6667 0.2500 1
] | 1.38 | 0.031 | 0.3766 | 0.0374 |
MP | NaErCl4 | data_[Na2Er2Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Er 1.2400 1.7500 1.0300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [6.4451]
_cell_length_b [7.7261]
_cell_length_c [6.8035]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.7419]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [NaErCl4]
_chemical_formula_sum '[Na2 Er2 Cl8]'
_cell_volume [338.3923]
_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 0.5000 0.3534 0.7500 1
Er Er1 2 0.0000 0.1553 0.2500 1
Cl Cl2 4 0.2216 0.1035 0.9357 1
Cl Cl3 4 0.2526 0.3746 0.4047 1
] | 4.996 | 0.0 | 0.6729 | 0.0 |
MP | TiOF2 | data_[Ti1O1F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.9472]
_cell_length_b [3.9472]
_cell_length_c [3.6984]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [TiOF2]
_chemical_formula_sum '[Ti1 O1 F2]'
_cell_volume [57.6227]
_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
[
Ti Ti0 1 0.0000 0.0000 0.0000 1
O O1 1 0.0000 0.0000 0.5000 1
F F2 2 0.0000 0.5000 0.0000 1
] | 2.055 | 0.051 | 0.4612 | 0.0552 |
MP | TaTe4Cl4O | data_[Ta8Te32Cl32O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Te 2.1000 1.4000 1.2933
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1717]
_cell_length_b [13.7908]
_cell_length_c [22.6607]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.0742]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TaTe4Cl4O]
_chemical_formula_sum '[Ta8 Te32 Cl32 O8]'
_cell_volume [2521.7539]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 4 0.4858 0.6837 0.5381 1
Ta Ta1 4 0.4982 0.0655 0.1131 1
Te Te2 4 0.0553 0.5900 0.0779 1
Te Te3 4 0.0923 0.1784 0.7197 1
Te Te4 4 0.1295 0.6892 0.7022 1
Te Te5 4 0.1340 0.0983 0.5662 1
Te Te6 4 0.1456 0.6827 0.8831 1
Te Te7 4 0.1557 0.6054 0.2046 1
Te Te8 4 0.1670 0.0543 0.2621 1
Te Te9 4 0.3118 0.5032 0.8710 1
Cl Cl10 4 0.1910 0.6810 0.5217 1
Cl Cl11 4 0.2040 0.5577 0.3611 1
Cl Cl12 4 0.2075 0.0732 0.0973 1
Cl Cl13 4 0.2233 0.2021 0.9490 1
Cl Cl14 4 0.4618 0.6477 0.9926 1
Cl Cl15 4 0.4834 0.7362 0.1337 1
Cl Cl16 4 0.4855 0.5213 0.7085 1
Cl Cl17 4 0.4895 0.7152 0.3296 1
O O18 4 0.4858 0.6351 0.4580 1
O O19 4 0.4969 0.5606 0.5748 1
] | 1.162 | 0.0 | 0.3429 | 0.0 |
MP | Si17O37 | data_[Si68O148]
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 [C2/m]
_cell_length_a [24.5398]
_cell_length_b [14.0112]
_cell_length_c [12.4156]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0050]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Si17O37]
_chemical_formula_sum '[Si68 O148]'
_cell_volume [4036.1858]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 8 0.0038 0.1140 0.8717 1
Si Si1 8 0.1145 0.1953 0.2748 1
Si Si2 8 0.1305 0.1869 0.9024 1
Si Si3 8 0.1784 0.2949 0.1299 1
Si Si4 8 0.1876 0.2912 0.4974 1
Si Si5 8 0.1940 0.2909 0.7546 1
Si Si6 4 0.1840 0.0000 0.3020 1
Si Si7 4 0.2015 0.0000 0.9452 1
Si Si8 4 0.2169 0.5000 0.8158 1
Si Si9 4 0.2222 0.5000 0.4573 1
Si Si10 4 0.2278 0.5000 0.2026 1
O O11 8 0.0276 0.2484 0.4086 1
O O12 8 0.0456 0.1776 0.2210 1
O O13 8 0.0633 0.1555 0.8594 1
O O14 8 0.1343 0.2343 0.4058 1
O O15 8 0.1353 0.2754 0.2027 1
O O16 8 0.1434 0.2707 0.9976 1
O O17 8 0.1446 0.0939 0.2666 1
O O18 8 0.1516 0.2233 0.7980 1
O O19 8 0.1671 0.0937 0.9625 1
O O20 8 0.1797 0.2710 0.6196 1
O O21 8 0.1801 0.4031 0.7708 1
O O22 8 0.1858 0.4049 0.4673 1
O O23 8 0.1925 0.4076 0.1395 1
O O24 8 0.2380 0.2326 0.1778 1
O O25 4 0.0000 0.1296 0.0000 1
O O26 4 0.0034 0.0000 0.1595 1
O O27 4 0.0708 0.5000 0.4159 1
O O28 4 0.2098 0.0000 0.8194 1
O O29 4 0.2165 0.0000 0.4392 1
O O30 4 0.2279 0.0000 0.2294 1
O O31 4 0.2365 0.5000 0.9543 1
O O32 4 0.2367 0.5000 0.3383 1
O O33 4 0.2500 0.2500 0.5000 1
] | 0.091 | 0.172 | 0.0599 | 0.1397 |
MP | SnP2O7 | data_[Sn4P8O28]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [8.3503]
_cell_length_b [8.3503]
_cell_length_c [8.3503]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [SnP2O7]
_chemical_formula_sum '[Sn4 P8 O28]'
_cell_volume [582.2523]
_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 4 0.0000 0.0000 0.0000 1
P P1 8 0.1100 0.6100 0.8900 1
O O2 24 0.0519 0.7187 0.4060 1
O O3 4 0.0000 0.0000 0.5000 1
] | 3.322 | 0.041 | 0.5726 | 0.0465 |
MP | WSBr4 | data_[W4S4Br16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
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 [10.4598]
_cell_length_b [6.4817]
_cell_length_c [13.6546]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.6409]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [WSBr4]
_chemical_formula_sum '[W4 S4 Br16]'
_cell_volume [866.3312]
_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
[
W W0 4 0.2379 0.0674 0.0422 1
S S1 4 0.3864 0.2365 0.5217 1
Br Br2 4 0.0240 0.2388 0.9286 1
Br Br3 4 0.1966 0.2213 0.1931 1
Br Br4 4 0.2006 0.6901 0.4016 1
Br Br5 4 0.3759 0.6982 0.6639 1
] | 1.276 | 0.0 | 0.361 | 0.0 |
MP | OsOF4 | data_[Os8O8F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Os 2.2000 1.3000 0.6730
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.7861]
_cell_length_b [9.8228]
_cell_length_c [13.1565]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [OsOF4]
_chemical_formula_sum '[Os8 O8 F32]'
_cell_volume [747.7641]
_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
[
Os Os0 4 0.1050 0.7681 0.2000 1
Os Os1 4 0.1455 0.5099 0.5142 1
O O2 4 0.1037 0.4277 0.9704 1
O O3 4 0.1377 0.1806 0.2750 1
F F4 4 0.0699 0.1384 0.0344 1
F F5 4 0.0892 0.8881 0.9473 1
F F6 4 0.1020 0.4108 0.3744 1
F F7 4 0.1085 0.8914 0.3102 1
F F8 4 0.1280 0.5939 0.6427 1
F F9 4 0.1510 0.6518 0.0708 1
F F10 4 0.1593 0.1300 0.6376 1
F F11 4 0.1749 0.3385 0.7689 1
] | 0.56 | 0.013 | 0.2208 | 0.0188 |
MP | H8RuC5N(ClO)3 | data_[H32Ru4C20N4Cl12O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Ru 2.2000 1.3000 0.6610
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.7664]
_cell_length_b [9.9987]
_cell_length_c [11.7941]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.1000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8RuC5N(ClO)3]
_chemical_formula_sum '[H32 Ru4 C20 N4 Cl12 O12]'
_cell_volume [1212.4015]
_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
[
Ru Ru0 4 0.1716 0.1263 0.3622 1
H H1 4 0.2613 0.7307 0.6217 1
H H2 4 0.3407 0.6064 0.3082 1
H H3 4 0.3442 0.5729 0.6503 1
H H4 4 0.3522 0.6540 0.8431 1
H H5 4 0.4218 0.7249 0.6399 1
H H6 4 0.4774 0.6563 0.4611 1
H H7 4 0.4970 0.1491 0.6395 1
H H8 4 0.4992 0.1134 0.1744 1
C C9 4 0.0141 0.1201 0.3689 1
C C10 4 0.0866 0.1344 0.1786 1
C C11 4 0.1864 0.1862 0.8800 1
C C12 4 0.3559 0.6805 0.6706 1
C C13 4 0.4344 0.6586 0.3553 1
N N14 4 0.4137 0.6988 0.8136 1
Cl Cl15 4 0.1620 0.6196 0.8466 1
Cl Cl16 4 0.2888 0.1094 0.5991 1
Cl Cl17 4 0.3803 0.1213 0.3651 1
O O18 4 0.0359 0.1376 0.0666 1
O O19 4 0.0805 0.6131 0.1248 1
O O20 4 0.1989 0.0715 0.8929 1
] | 3.289 | 0.108 | 0.5702 | 0.0985 |
MP | Cs2Pu(Cl2O)2 | data_[Cs4Pu2Cl8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Pu 1.2800 1.7500 0.9675
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.2981]
_cell_length_b [7.8199]
_cell_length_c [5.9055]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.2139]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs2Pu(Cl2O)2]
_chemical_formula_sum '[Cs4 Pu2 Cl8 O4]'
_cell_volume [564.5924]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.1597 0.5000 0.3036 1
Pu Pu1 2 0.0000 0.0000 0.0000 1
Cl Cl2 8 0.1019 0.2465 0.7912 1
O O3 4 0.1121 0.0000 0.2182 1
] | 0.066 | 0.115 | 0.0468 | 0.1033 |
MP | BaNa4O3 | data_[Ba4Na16O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [13.1420]
_cell_length_b [5.7970]
_cell_length_c [8.2777]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9022]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [BaNa4O3]
_chemical_formula_sum '[Ba4 Na16 O12]'
_cell_volume [596.6273]
_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 0.0147 0.2802 0.7856 1
Na Na1 4 0.1583 0.1733 0.5075 1
Na Na2 4 0.1998 0.2919 0.1672 1
Na Na3 4 0.3086 0.1865 0.8962 1
Na Na4 4 0.3681 0.3251 0.5574 1
O O5 4 0.0302 0.0383 0.0633 1
O O6 4 0.1990 0.4898 0.9061 1
O O7 4 0.3287 0.0107 0.1642 1
] | 1.787 | 0.056 | 0.4306 | 0.0594 |
MP | KLa(PO3)4 | data_[K2La2P8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
La 1.1000 1.9500 1.1720
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.4081]
_cell_length_b [8.6551]
_cell_length_c [8.1908]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9936]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [KLa(PO3)4]
_chemical_formula_sum '[K2 La2 P8 O24]'
_cell_volume [524.8621]
_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 0.2729 0.0553 0.7187 1
La La1 2 0.2345 0.7481 0.2422 1
P P2 2 0.0018 0.1008 0.3809 1
P P3 2 0.1037 0.3240 0.1072 1
P P4 2 0.3764 0.4953 0.6059 1
P P5 2 0.4339 0.1246 0.0996 1
O O6 2 0.0076 0.7032 0.7830 1
O O7 2 0.0301 0.7007 0.4728 1
O O8 2 0.0400 0.2934 0.9339 1
O O9 2 0.0852 0.4827 0.1778 1
O O10 2 0.1679 0.4882 0.6560 1
O O11 2 0.1684 0.0017 0.3879 1
O O12 2 0.3135 0.2771 0.1316 1
O O13 2 0.3169 0.9845 0.0751 1
O O14 2 0.3896 0.5544 0.4346 1
O O15 2 0.4397 0.6581 0.0357 1
O O16 2 0.4539 0.6288 0.7284 1
O O17 2 0.4589 0.3424 0.6513 1
] | 4.856 | 0.0 | 0.6658 | 0.0 |
MP | Ba2LuTaO6 | data_[Ba8Lu4Ta4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Lu 1.2700 1.7500 1.0010
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.4437]
_cell_length_b [8.4437]
_cell_length_c [8.4437]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2LuTaO6]
_chemical_formula_sum '[Ba8 Lu4 Ta4 O24]'
_cell_volume [602.0056]
_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
Lu Lu1 4 0.0000 0.0000 0.5000 1
Ta Ta2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2388 1
] | 3.409 | 0.0 | 0.5788 | 0.0 |
MP | Li5NbO5 | data_[Li10Nb2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.8635]
_cell_length_b [4.0652]
_cell_length_c [5.8851]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8932]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li5NbO5]
_chemical_formula_sum '[Li10 Nb2 O10]'
_cell_volume [223.2617]
_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 0.1923 0.5000 0.8598 1
Li Li1 4 0.2130 0.5000 0.3437 1
Li Li2 2 0.0000 0.0000 0.5000 1
Nb Nb3 2 0.0000 0.0000 0.0000 1
O O4 4 0.1450 0.0000 0.8253 1
O O5 4 0.1579 0.0000 0.3175 1
O O6 2 0.0000 0.5000 0.0000 1
] | 2.982 | 0.008 | 0.5468 | 0.0128 |
MP | Rb2MgH4 | data_[Rb8Mg4H16]
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
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [8.2276]
_cell_length_b [10.4918]
_cell_length_c [8.8087]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Rb2MgH4]
_chemical_formula_sum '[Rb8 Mg4 H16]'
_cell_volume [760.3924]
_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 0.0905 0.7500 1
Rb Rb1 4 0.0000 0.5000 0.0000 1
Mg Mg2 4 0.0000 0.2558 0.2500 1
H H3 8 0.0000 0.1615 0.0734 1
H H4 8 0.1658 0.3799 0.2500 1
] | 3.373 | 0.083 | 0.5763 | 0.0805 |
MP | Li6MnFe3(PO4)6 | data_[Li6Mn1Fe3P6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.5127]
_cell_length_b [8.5399]
_cell_length_c [8.6884]
_cell_angle_alpha [61.2425]
_cell_angle_beta [62.1915]
_cell_angle_gamma [62.0967]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li6MnFe3(PO4)6]
_chemical_formula_sum '[Li6 Mn1 Fe3 P6 O24]'
_cell_volume [464.9916]
_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 0.2475 0.8390 0.6454 1
Li Li1 1 0.3509 0.7534 0.1448 1
Li Li2 1 0.4943 0.4774 0.5038 1
Li Li3 1 0.6511 0.2412 0.8464 1
Li Li4 1 0.8417 0.6637 0.2549 1
Li Li5 1 0.9896 0.0224 0.0158 1
Mn Mn6 1 0.8572 0.8523 0.8499 1
Fe Fe7 1 0.1371 0.1454 0.1480 1
Fe Fe8 1 0.3526 0.3525 0.3650 1
Fe Fe9 1 0.6485 0.6487 0.6484 1
P P10 1 0.0541 0.7487 0.4484 1
P P11 1 0.2499 0.5464 0.9602 1
P P12 1 0.4514 0.0491 0.7530 1
P P13 1 0.5385 0.9555 0.2535 1
P P14 1 0.7482 0.4527 0.0483 1
P P15 1 0.9522 0.2481 0.5428 1
O O16 1 0.0316 0.8074 0.6002 1
O O17 1 0.0682 0.9059 0.2549 1
O O18 1 0.0849 0.7359 0.9310 1
O O19 1 0.1129 0.3048 0.5118 1
O O20 1 0.2042 0.3729 0.0063 1
O O21 1 0.2479 0.5933 0.4215 1
O O22 1 0.2709 0.0431 0.9210 1
O O23 1 0.2971 0.5331 0.1174 1
O O24 1 0.3833 0.9707 0.1974 1
O O25 1 0.4076 0.5670 0.7697 1
O O26 1 0.4298 0.2409 0.5962 1
O O27 1 0.4836 0.1254 0.3065 1
O O28 1 0.4946 0.8880 0.6897 1
O O29 1 0.5631 0.7636 0.4169 1
O O30 1 0.5820 0.4502 0.2294 1
O O31 1 0.6153 0.0187 0.8099 1
O O32 1 0.6913 0.4870 0.8868 1
O O33 1 0.7318 0.9429 0.1006 1
O O34 1 0.7580 0.4045 0.5703 1
O O35 1 0.8051 0.6193 0.0121 1
O O36 1 0.8911 0.6861 0.4889 1
O O37 1 0.9081 0.2645 0.0667 1
O O38 1 0.9355 0.0820 0.7341 1
O O39 1 0.9883 0.1961 0.3813 1
] | 1.19 | 0.051 | 0.3474 | 0.0552 |
MP | Cs3Cu5O4 | data_[Cs12Cu20O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.4319]
_cell_length_b [7.6522]
_cell_length_c [14.9074]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.2395]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs3Cu5O4]
_chemical_formula_sum '[Cs12 Cu20 O16]'
_cell_volume [1142.5316]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.1032 0.1724 0.0941 1
Cs Cs1 4 0.2769 0.7010 0.0828 1
Cs Cs2 4 0.3221 0.0910 0.8915 1
Cu Cu3 4 0.0638 0.6745 0.7400 1
Cu Cu4 4 0.0662 0.0793 0.3715 1
Cu Cu5 4 0.2943 0.5640 0.8564 1
Cu Cu6 4 0.4293 0.0435 0.2321 1
Cu Cu7 4 0.4706 0.2065 0.6273 1
O O8 4 0.0042 0.2025 0.8859 1
O O9 4 0.1329 0.6463 0.8686 1
O O10 4 0.3983 0.0742 0.1059 1
O O11 4 0.4615 0.0200 0.3597 1
] | 1.69 | 0.0 | 0.4186 | 0.0 |
MP | W(CO)6 | data_[W4C24O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.1658]
_cell_length_b [11.5831]
_cell_length_c [6.5804]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [W(CO)6]
_chemical_formula_sum '[W4 C24 O24]'
_cell_volume [927.2934]
_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
[
W W0 4 0.1273 0.2500 0.0624 1
C C1 8 0.0254 0.1232 0.1853 1
C C2 8 0.2274 0.1220 0.9380 1
C C3 4 0.0327 0.2500 0.7986 1
C C4 4 0.2222 0.2500 0.3258 1
O O5 8 0.0322 0.5532 0.7474 1
O O6 8 0.2176 0.5501 0.3694 1
O O7 4 0.0193 0.7500 0.3493 1
O O8 4 0.2254 0.7500 0.9735 1
] | 2.982 | 0.466 | 0.5468 | 0.2823 |
MP | Gd2SeO2 | data_[Gd2Se1O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
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 [3.9093]
_cell_length_b [3.9093]
_cell_length_c [6.9187]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Gd2SeO2]
_chemical_formula_sum '[Gd2 Se1 O2]'
_cell_volume [91.5711]
_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
[
Gd Gd0 2 0.3333 0.6667 0.2897 1
Se Se1 1 0.0000 0.0000 0.0000 1
O O2 2 0.3333 0.6667 0.6256 1
] | 1.355 | 0.0 | 0.373 | 0.0 |
MP | Nb2CuO6 | data_[Nb8Cu4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [14.3592]
_cell_length_b [5.6793]
_cell_length_c [5.2471]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Nb2CuO6]
_chemical_formula_sum '[Nb8 Cu4 O24]'
_cell_volume [427.9024]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 8 0.1601 0.3163 0.2020 1
Cu Cu1 4 0.0000 0.1709 0.7500 1
O O2 8 0.0854 0.0859 0.3268 1
O O3 8 0.0921 0.3996 0.8847 1
O O4 8 0.2400 0.3662 0.5288 1
] | 0.276 | 0.043 | 0.1365 | 0.0483 |
MP | SiH18C2N8(OF3)2 | data_[Si1H18C2N8O2F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6338]
_cell_length_b [6.7492]
_cell_length_c [8.1542]
_cell_angle_alpha [70.9447]
_cell_angle_beta [82.6556]
_cell_angle_gamma [89.3638]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SiH18C2N8(OF3)2]
_chemical_formula_sum '[Si1 H18 C2 N8 O2 F6]'
_cell_volume [342.0620]
_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
[
Si Si0 1 0.0000 0.0000 0.0000 1
H H1 2 0.1252 0.7878 0.6884 1
H H2 2 0.1276 0.5426 0.6889 1
H H3 2 0.1721 0.1839 0.6248 1
H H4 2 0.2261 0.3568 0.0743 1
H H5 2 0.2289 0.3058 0.3959 1
H H6 2 0.2510 0.5838 0.0846 1
H H7 2 0.2987 0.8515 0.3189 1
H H8 2 0.4509 0.1074 0.7918 1
H H9 2 0.4580 0.6358 0.7382 1
C C10 2 0.4758 0.2386 0.5265 1
N N11 2 0.1855 0.6911 0.6219 1
N N12 2 0.2761 0.2444 0.5167 1
N N13 2 0.3963 0.6885 0.6234 1
N N14 2 0.4515 0.8364 0.3205 1
O O15 2 0.2736 0.4351 0.1454 1
F F16 2 0.0481 0.9843 0.2062 1
F F17 2 0.1296 0.2393 0.9140 1
F F18 2 0.2232 0.8760 0.9684 1
] | 4.996 | 0.09 | 0.6729 | 0.0857 |
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