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 | BeSiN2 | data_[Be4Si4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [4.0730]
_cell_length_b [4.0730]
_cell_length_c [8.1650]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [BeSiN2]
_chemical_formula_sum '[Be4 Si4 N8]'
_cell_volume [135.4519]
_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
[
Be Be0 4 0.0000 0.0000 0.0000 1
Si Si1 4 0.0000 0.0000 0.5000 1
N N2 8 0.2455 0.7500 0.6250 1
] | 3.562 | 0.002 | 0.5894 | 0.0042 |
MP | BaLi2MnV2O8 | data_[Ba1Li2Mn1V2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [5.3550]
_cell_length_b [5.3550]
_cell_length_c [7.3994]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [BaLi2MnV2O8]
_chemical_formula_sum '[Ba1 Li2 Mn1 V2 O8]'
_cell_volume [183.7558]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.0000 0.0000 0.5000 1
Li Li1 2 0.3333 0.6667 0.7626 1
Mn Mn2 1 0.0000 0.0000 0.0000 1
V V3 2 0.3333 0.6667 0.2532 1
O O4 6 0.0365 0.6971 0.1846 1
O O5 2 0.3333 0.6667 0.4864 1
] | 2.72 | 0.0 | 0.5251 | 0.0 |
MP | BaIF | data_[Ba2I2F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
I 2.6600 1.4000 1.2733
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.7222]
_cell_length_b [4.7222]
_cell_length_c [8.0988]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [BaIF]
_chemical_formula_sum '[Ba2 I2 F2]'
_cell_volume [180.5990]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.5000 0.8292 1
I I1 2 0.0000 0.5000 0.3483 1
F F2 2 0.0000 0.0000 0.0000 1
] | 4.026 | 0.0 | 0.6193 | 0.0 |
MP | Li2MnF6 | data_[Li4Mn2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/mnc]
_cell_length_a [6.0786]
_cell_length_b [6.0786]
_cell_length_c [6.2135]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [128]
_chemical_formula_structural [Li2MnF6]
_chemical_formula_sum '[Li4 Mn2 F12]'
_cell_volume [229.5825]
_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 0.0000 0.5000 0.2500 1
Mn Mn1 2 0.0000 0.0000 0.0000 1
F F2 8 0.0609 0.6995 0.0000 1
F F3 4 0.0000 0.0000 0.2892 1
] | 2.417 | 0.061 | 0.4978 | 0.0635 |
MP | Sr(RhO2)2 | data_[Sr4Rh8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Rh 2.2800 1.3500 0.7450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [6.2812]
_cell_length_b [11.3714]
_cell_length_c [5.4438]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Sr(RhO2)2]
_chemical_formula_sum '[Sr4 Rh8 O16]'
_cell_volume [388.8307]
_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 2 0.0000 0.0000 0.4656 1
Sr Sr1 2 0.0000 0.5000 0.1415 1
Rh Rh2 4 0.0000 0.2561 0.5021 1
Rh Rh3 4 0.2500 0.2500 0.0000 1
O O4 8 0.2462 0.1560 0.6660 1
O O5 4 0.0000 0.1642 0.1713 1
O O6 4 0.0000 0.3421 0.8366 1
] | 1.31 | 0.0 | 0.3662 | 0.0 |
MP | Li3MnV(PO4)3 | data_[Li6Mn2V2P6O24]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.5771]
_cell_length_b [8.6938]
_cell_length_c [8.7011]
_cell_angle_alpha [60.9546]
_cell_angle_beta [61.1723]
_cell_angle_gamma [89.4256]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3MnV(PO4)3]
_chemical_formula_sum '[Li6 Mn2 V2 P6 O24]'
_cell_volume [475.1829]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.1760 0.9590 0.3867 1
Li Li1 1 0.2200 0.2678 0.6261 1
Li Li2 1 0.2527 0.3788 0.9824 1
Li Li3 1 0.6776 0.6560 0.3829 1
Li Li4 1 0.7131 0.1086 0.6289 1
Li Li5 1 0.7542 0.6337 0.9823 1
Mn Mn6 1 0.1364 0.8458 0.8013 1
Mn Mn7 1 0.8599 0.1461 0.2082 1
V V8 1 0.3565 0.6405 0.2117 1
V V9 1 0.6426 0.3608 0.7930 1
P P10 1 0.0453 0.5310 0.7204 1
P P11 1 0.2537 0.0494 0.9959 1
P P12 1 0.4575 0.2474 0.2780 1
P P13 1 0.5352 0.7507 0.7281 1
P P14 1 0.7545 0.9535 0.0007 1
P P15 1 0.9497 0.4669 0.2807 1
O O16 1 0.0668 0.3930 0.8996 1
O O17 1 0.0807 0.7310 0.6688 1
O O18 1 0.0951 0.0745 0.1682 1
O O19 1 0.1459 0.5195 0.2300 1
O O20 1 0.1858 0.5277 0.5261 1
O O21 1 0.1941 0.0207 0.8677 1
O O22 1 0.3009 0.0693 0.4697 1
O O23 1 0.3060 0.8874 0.1239 1
O O24 1 0.3307 0.7358 0.7890 1
O O25 1 0.4141 0.2318 0.8311 1
O O26 1 0.4225 0.4019 0.3234 1
O O27 1 0.4477 0.2927 0.0872 1
O O28 1 0.5442 0.6971 0.9219 1
O O29 1 0.5808 0.6045 0.6706 1
O O30 1 0.6016 0.7633 0.1651 1
O O31 1 0.6553 0.2449 0.2293 1
O O32 1 0.6718 0.9414 0.5501 1
O O33 1 0.6965 0.1096 0.8743 1
O O34 1 0.7920 0.4483 0.4851 1
O O35 1 0.8065 0.9848 0.1329 1
O O36 1 0.8416 0.4789 0.7852 1
O O37 1 0.9169 0.2692 0.3238 1
O O38 1 0.9206 0.9368 0.8272 1
O O39 1 0.9256 0.6089 0.1044 1
] | 0.755 | 0.05 | 0.2664 | 0.0544 |
MP | FeH12C2N2F5 | data_[Fe4H48C8N8F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.7208]
_cell_length_b [7.9945]
_cell_length_c [10.1618]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [FeH12C2N2F5]
_chemical_formula_sum '[Fe4 H48 C8 N8 F20]'
_cell_volume [789.7003]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.0000 0.0000 0.0000 1
H H1 8 0.0775 0.1384 0.3354 1
H H2 8 0.1324 0.6384 0.4411 1
H H3 8 0.1786 0.6434 0.7826 1
H H4 8 0.1845 0.6452 0.2037 1
H H5 4 0.0023 0.7500 0.3507 1
H H6 4 0.1767 0.2500 0.4566 1
H H7 4 0.1988 0.2500 0.7930 1
H H8 4 0.2281 0.2500 0.1697 1
C C9 4 0.1097 0.7500 0.3824 1
C C10 4 0.1395 0.2500 0.3551 1
N N11 4 0.1995 0.7500 0.2644 1
N N12 4 0.2393 0.7500 0.7659 1
F F13 8 0.0828 0.0231 0.8259 1
F F14 8 0.1812 0.5049 0.0809 1
F F15 4 0.0041 0.7500 0.9776 1
] | 3.601 | 0.078 | 0.5921 | 0.0768 |
MP | Li2FeCo3O8 | data_[Li8Fe4Co12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.9505]
_cell_length_b [5.7346]
_cell_length_c [10.1170]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0469]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2FeCo3O8]
_chemical_formula_sum '[Li8 Fe4 Co12 O32]'
_cell_volume [545.6876]
_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 0.1912 0.2527 0.8167 1
Fe Fe1 4 0.0000 0.2545 0.2500 1
Co Co2 4 0.0000 0.0000 0.0000 1
Co Co3 4 0.0000 0.5000 0.0000 1
Co Co4 4 0.2500 0.2500 0.5000 1
O O5 8 0.1041 0.2446 0.1109 1
O O6 8 0.1177 0.2502 0.6046 1
O O7 8 0.1237 0.0216 0.3929 1
O O8 8 0.1256 0.4753 0.3902 1
] | 0.706 | 0.001 | 0.2556 | 0.0024 |
MP | RbPrNb2O7 | data_[Rb4Pr4Nb8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Pr 1.1300 1.8500 1.0600
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.5459]
_cell_length_b [22.4863]
_cell_length_c [5.5728]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [RbPrNb2O7]
_chemical_formula_sum '[Rb4 Pr4 Nb8 O28]'
_cell_volume [694.9715]
_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 0.0000 0.0000 1
Pr Pr1 4 0.0000 0.2500 0.9790 1
Nb Nb2 8 0.0000 0.1473 0.4979 1
O O3 8 0.0000 0.0670 0.5037 1
O O4 8 0.2500 0.1660 0.7500 1
O O5 8 0.2500 0.1685 0.2500 1
O O6 4 0.0000 0.2500 0.5259 1
] | 1.375 | 0.056 | 0.3759 | 0.0594 |
MP | Ba2VN3 | data_[Ba16V8N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
V 1.6300 1.3500 0.7775
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [5.9396]
_cell_length_b [11.7290]
_cell_length_c [13.0880]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Ba2VN3]
_chemical_formula_sum '[Ba16 V8 N24]'
_cell_volume [911.7799]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.0000 0.0563 0.1451 1
Ba Ba1 8 0.0000 0.1416 0.5782 1
V V2 8 0.0000 0.2437 0.3324 1
N N3 8 0.0000 0.0950 0.3665 1
N N4 8 0.0000 0.1668 0.9428 1
N N5 8 0.2500 0.2257 0.7500 1
] | 1.388 | 0.0 | 0.3778 | 0.0 |
MP | Na2Zn2Si2O7 | data_[Na8Zn8Si8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [13.8208]
_cell_length_b [9.3764]
_cell_length_c [5.1697]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [Na2Zn2Si2O7]
_chemical_formula_sum '[Na8 Zn8 Si8 O28]'
_cell_volume [669.9388]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.0078 1
Na Na1 4 0.2500 0.0361 0.0214 1
Zn Zn2 8 0.0800 0.2145 0.5573 1
Si Si3 8 0.1403 0.3803 0.0487 1
O O4 8 0.0634 0.2662 0.1839 1
O O5 8 0.1260 0.3878 0.7364 1
O O6 8 0.1290 0.0366 0.6849 1
O O7 4 0.2500 0.3147 0.1225 1
] | 3.323 | 0.0 | 0.5727 | 0.0 |
MP | Li2(CoO2)3 | data_[Li8Co12O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [8.4464]
_cell_length_b [4.8780]
_cell_length_c [10.1238]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.3205]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li2(CoO2)3]
_chemical_formula_sum '[Li8 Co12 O24]'
_cell_volume [400.3058]
_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 0.0030 0.4162 0.2565 1
Li Li1 4 0.1686 0.0845 0.7566 1
Co Co2 4 0.0818 0.0830 0.4980 1
Co Co3 4 0.2529 0.4174 0.0064 1
Co Co4 4 0.4158 0.0848 0.4980 1
O O5 4 0.0563 0.2575 0.8973 1
O O6 4 0.1156 0.4142 0.6031 1
O O7 4 0.2124 0.2559 0.3972 1
O O8 4 0.2848 0.0785 0.1035 1
O O9 4 0.3776 0.2483 0.8971 1
O O10 4 0.4540 0.4146 0.6048 1
] | 1.155 | 0.023 | 0.3417 | 0.0295 |
MP | Sb7F29 | data_[Sb28F116]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.6835]
_cell_length_b [13.7352]
_cell_length_c [20.3520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.7954]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sb7F29]
_chemical_formula_sum '[Sb28 F116]'
_cell_volume [2391.9935]
_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 0.0203 0.2457 0.1314 1
Sb Sb1 4 0.1107 0.5580 0.6401 1
Sb Sb2 4 0.1229 0.5209 0.1284 1
Sb Sb3 4 0.3373 0.5369 0.8863 1
Sb Sb4 4 0.3452 0.5309 0.3889 1
Sb Sb5 4 0.4377 0.2500 0.4945 1
Sb Sb6 4 0.4476 0.2376 0.2513 1
F F7 4 0.0093 0.2227 0.2219 1
F F8 4 0.0526 0.5788 0.5475 1
F F9 4 0.0731 0.0627 0.5531 1
F F10 4 0.0907 0.6907 0.6595 1
F F11 4 0.0987 0.1034 0.6762 1
F F12 4 0.1004 0.0843 0.1217 1
F F13 4 0.1098 0.0363 0.3728 1
F F14 4 0.1150 0.6351 0.0774 1
F F15 4 0.1214 0.0423 0.8577 1
F F16 4 0.1433 0.5260 0.7324 1
F F17 4 0.1517 0.5801 0.2132 1
F F18 4 0.1973 0.6552 0.8750 1
F F19 4 0.2025 0.6476 0.3803 1
F F20 4 0.2271 0.2495 0.0079 1
F F21 4 0.2845 0.2416 0.1679 1
F F22 4 0.3170 0.5214 0.4800 1
F F23 4 0.3215 0.5331 0.9789 1
F F24 4 0.3234 0.1403 0.2840 1
F F25 4 0.3285 0.5534 0.6373 1
F F26 4 0.3377 0.1589 0.7850 1
F F27 4 0.3421 0.0009 0.6345 1
F F28 4 0.3468 0.7481 0.5092 1
F F29 4 0.3956 0.1527 0.9263 1
F F30 4 0.3981 0.1470 0.4303 1
F F31 4 0.3988 0.7293 0.1711 1
F F32 4 0.4367 0.6678 0.7901 1
F F33 4 0.4558 0.6369 0.2939 1
F F34 4 0.4756 0.1477 0.0639 1
F F35 4 0.4805 0.1550 0.5683 1
] | 3.711 | 0.0 | 0.5994 | 0.0 |
MP | NaZn(H3O2)3 | data_[Na2Zn2H18O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.4669]
_cell_length_b [8.2013]
_cell_length_c [11.1813]
_cell_angle_alpha [94.3977]
_cell_angle_beta [98.2518]
_cell_angle_gamma [92.2232]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaZn(H3O2)3]
_chemical_formula_sum '[Na2 Zn2 H18 O12]'
_cell_volume [313.3053]
_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 0.2946 0.7773 0.7158 1
Zn Zn1 2 0.2687 0.5904 0.1776 1
H H2 2 0.0173 0.1454 0.0723 1
H H3 2 0.0876 0.6940 0.3754 1
H H4 2 0.1200 0.0610 0.6774 1
H H5 2 0.1748 0.9826 0.1253 1
H H6 2 0.2813 0.6059 0.9218 1
H H7 2 0.2977 0.4560 0.3951 1
H H8 2 0.3946 0.3259 0.4904 1
H H9 2 0.4512 0.1295 0.6148 1
H H10 2 0.4863 0.1985 0.9402 1
O O11 2 0.1397 0.1003 0.1477 1
O O12 2 0.2425 0.7691 0.0647 1
O O13 2 0.2534 0.5341 0.8459 1
O O14 2 0.2710 0.3370 0.4062 1
O O15 2 0.3123 0.0256 0.6259 1
O O16 2 0.3397 0.6600 0.3556 1
] | 3.48 | 0.032 | 0.5838 | 0.0383 |
MP | Al2Ag2Bi2S3Cl8 | data_[Al4Ag4Bi4S6Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Ag 1.9300 1.6000 1.0867
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-62c]
_cell_length_a [7.0108]
_cell_length_b [7.0108]
_cell_length_c [22.7943]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [190]
_chemical_formula_structural [Al2Ag2Bi2S3Cl8]
_chemical_formula_sum '[Al4 Ag4 Bi4 S6 Cl16]'
_cell_volume [970.2589]
_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
[
Al Al0 4 0.3333 0.6667 0.4197 1
Ag Ag1 2 0.0000 0.0000 0.2500 1
Ag Ag2 2 0.3333 0.6667 0.2500 1
Bi Bi3 4 0.3333 0.6667 0.8272 1
S S4 6 0.0478 0.3798 0.7500 1
Cl Cl5 12 0.0967 0.7514 0.1161 1
Cl Cl6 4 0.3333 0.6667 0.5128 1
] | 1.903 | 0.0 | 0.4442 | 0.0 |
MP | Sr4Nb2O9 | data_[Sr8Nb4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.8766]
_cell_length_b [5.8822]
_cell_length_c [14.6778]
_cell_angle_alpha [89.6116]
_cell_angle_beta [89.3279]
_cell_angle_gamma [60.7067]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sr4Nb2O9]
_chemical_formula_sum '[Sr8 Nb4 O18]'
_cell_volume [442.4603]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.0280 0.9822 0.2513 1
Sr Sr1 1 0.0437 0.0100 0.7629 1
Sr Sr2 1 0.3036 0.3753 0.5606 1
Sr Sr3 1 0.3846 0.3071 0.0712 1
Sr Sr4 1 0.3953 0.3494 0.8057 1
Sr Sr5 1 0.6687 0.6745 0.3943 1
Sr Sr6 1 0.7361 0.6307 0.9192 1
Sr Sr7 1 0.9820 0.0346 0.5253 1
Nb Nb8 1 0.0545 0.9768 0.9974 1
Nb Nb9 1 0.3656 0.3114 0.3297 1
Nb Nb10 1 0.7041 0.6495 0.1621 1
Nb Nb11 1 0.7076 0.6370 0.6681 1
O O12 1 0.0147 0.5339 0.2498 1
O O13 1 0.1583 0.6589 0.9344 1
O O14 1 0.2005 0.1530 0.3954 1
O O15 1 0.2605 0.0963 0.9378 1
O O16 1 0.2628 0.6109 0.4062 1
O O17 1 0.3916 0.7566 0.0842 1
O O18 1 0.3931 0.9474 0.6165 1
O O19 1 0.4822 0.9818 0.2344 1
O O20 1 0.4848 0.7383 0.7834 1
O O21 1 0.5732 0.4444 0.2398 1
O O22 1 0.6549 0.3224 0.6645 1
O O23 1 0.6971 0.0970 0.3891 1
O O24 1 0.7389 0.1753 0.9281 1
O O25 1 0.8374 0.4942 0.5373 1
O O26 1 0.8394 0.8599 0.0931 1
O O27 1 0.9213 0.3231 0.0880 1
O O28 1 0.9729 0.7520 0.6486 1
O O29 1 0.9743 0.4383 0.7716 1
] | 1.502 | 0.076 | 0.3939 | 0.0752 |
MP | FeCl3 | data_[Fe2Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.7550]
_cell_length_b [7.5916]
_cell_length_c [8.8773]
_cell_angle_alpha [95.0339]
_cell_angle_beta [94.0880]
_cell_angle_gamma [102.7357]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [FeCl3]
_chemical_formula_sum '[Fe2 Cl6]'
_cell_volume [244.8141]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 1 0.4173 0.4933 0.1410 1
Fe Fe1 1 0.6149 0.7895 0.6606 1
Cl Cl2 1 0.0119 0.6719 0.2145 1
Cl Cl3 1 0.1631 0.8473 0.8148 1
Cl Cl4 1 0.1783 0.2315 0.2049 1
Cl Cl5 1 0.4270 0.4579 0.8998 1
Cl Cl6 1 0.5309 0.5240 0.5368 1
Cl Cl7 1 0.6753 0.9934 0.5098 1
] | 0.664 | 0.024 | 0.246 | 0.0305 |
MP | NaCO3 | data_[Na6C6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [5.1701]
_cell_length_b [5.1701]
_cell_length_c [17.1082]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [NaCO3]
_chemical_formula_sum '[Na6 C6 O18]'
_cell_volume [396.0364]
_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 6 0.0000 0.0000 0.0000 1
C C1 6 0.0000 0.0000 0.2500 1
O O2 18 0.0000 0.2477 0.2500 1
] | 0.662 | 0.0 | 0.2456 | 0.0 |
MP | Eu(AlSe2)2 | data_[Eu4Al8Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Al 1.6100 1.2500 0.6750
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cccm]
_cell_length_a [6.2663]
_cell_length_b [10.9477]
_cell_length_c [11.0345]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [66]
_chemical_formula_structural [Eu(AlSe2)2]
_chemical_formula_sum '[Eu4 Al8 Se16]'
_cell_volume [756.9758]
_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
[
Eu Eu0 4 0.0000 0.5000 0.2500 1
Al Al1 8 0.0010 0.2402 0.0000 1
Se Se2 8 0.2341 0.4184 0.5000 1
Se Se3 8 0.2500 0.2500 0.1680 1
] | 1.002 | 0.0 | 0.3152 | 0.0 |
MP | ZnTe2O5 | data_[Zn8Te16O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/nbc]
_cell_length_a [8.8103]
_cell_length_b [8.8103]
_cell_length_c [12.9312]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [133]
_chemical_formula_structural [ZnTe2O5]
_chemical_formula_sum '[Zn8 Te16 O40]'
_cell_volume [1003.7421]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0000 0.5000 0.0000 1
Zn Zn1 4 0.0000 0.5000 0.2500 1
Te Te2 16 0.1813 0.2133 0.8661 1
O O3 16 0.0739 0.3587 0.1168 1
O O4 16 0.1248 0.2692 0.7019 1
O O5 8 0.1987 0.3013 0.5000 1
] | 3.01 | 0.028 | 0.549 | 0.0345 |
MP | Re2P5 | data_[Re8P20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.3838]
_cell_length_b [8.2859]
_cell_length_c [8.3998]
_cell_angle_alpha [69.7751]
_cell_angle_beta [67.7992]
_cell_angle_gamma [87.0670]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Re2P5]
_chemical_formula_sum '[Re8 P20]'
_cell_volume [444.6056]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Re Re0 2 0.0565 0.0883 0.0978 1
Re Re1 2 0.1784 0.5199 0.2505 1
Re Re2 2 0.3039 0.1418 0.7096 1
Re Re3 2 0.4257 0.5781 0.8572 1
P P4 2 0.0233 0.7813 0.1685 1
P P5 2 0.1074 0.4146 0.0479 1
P P6 2 0.1366 0.0402 0.3679 1
P P7 2 0.1608 0.5831 0.5208 1
P P8 2 0.2707 0.8430 0.7403 1
P P9 2 0.2811 0.2526 0.4045 1
P P10 2 0.3196 0.8347 0.4647 1
P P11 2 0.3757 0.4511 0.6367 1
P P12 2 0.3983 0.0848 0.9534 1
P P13 2 0.4654 0.6930 0.0554 1
] | 0.485 | 0.0 | 0.201 | 0.0 |
MP | Si12HN8 | data_[Si12H1N8]
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
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [6.7097]
_cell_length_b [6.7097]
_cell_length_c [6.6963]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Si12HN8]
_chemical_formula_sum '[Si12 H1 N8]'
_cell_volume [301.4699]
_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 4 0.1777 0.5000 0.8231 1
Si Si1 4 0.1781 0.1781 0.5008 1
Si Si2 4 0.1783 0.5000 0.1795 1
H H3 1 0.5000 0.5000 0.5568 1
N N4 4 0.2754 0.2754 0.7252 1
N N5 4 0.2782 0.2782 0.2793 1
] | 0.645 | 0.365 | 0.2416 | 0.2393 |
MP | FeH6SO6 | data_[Fe4H24S4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4226]
_cell_length_b [8.0347]
_cell_length_c [9.3205]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.2557]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [FeH6SO6]
_chemical_formula_sum '[Fe4 H24 S4 O24]'
_cell_volume [538.7430]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.1568 0.1423 0.9780 1
H H1 4 0.1500 0.0776 0.6228 1
H H2 4 0.2357 0.0050 0.4917 1
H H3 4 0.3183 0.5152 0.7531 1
H H4 4 0.3812 0.1716 0.2520 1
H H5 4 0.4805 0.0774 0.8688 1
H H6 4 0.4832 0.7311 0.5200 1
S S7 4 0.1523 0.7089 0.3119 1
O O8 4 0.0198 0.1855 0.7574 1
O O9 4 0.0987 0.6197 0.4455 1
O O10 4 0.2155 0.1069 0.5463 1
O O11 4 0.3018 0.6628 0.8868 1
O O12 4 0.3515 0.0722 0.1871 1
O O13 4 0.4196 0.1756 0.9008 1
] | 1.449 | 0.052 | 0.3865 | 0.056 |
MP | Cs2NaTlF6 | data_[Cs8Na4Tl4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Na 0.9300 1.8000 1.1600
Tl 1.6200 1.9000 1.3325
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.1814]
_cell_length_b [9.1814]
_cell_length_c [9.1814]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2NaTlF6]
_chemical_formula_sum '[Cs8 Na4 Tl4 F24]'
_cell_volume [773.9863]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Na Na1 4 0.0000 0.0000 0.5000 1
Tl Tl2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2409 1
] | 3.623 | 0.0 | 0.5936 | 0.0 |
MP | Cs2TlAsF6 | data_[Cs8Tl4As4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Tl 1.6200 1.9000 1.3325
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 [9.5809]
_cell_length_b [9.5809]
_cell_length_c [9.5809]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2TlAsF6]
_chemical_formula_sum '[Cs8 Tl4 As4 F24]'
_cell_volume [879.4580]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Tl Tl1 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 0.2170 1
] | 2.973 | 0.005 | 0.5461 | 0.0088 |
MP | Pr2EuSe4 | data_[Pr8Eu4Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Eu 1.2000 1.8500 1.1985
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [9.0583]
_cell_length_b [9.0583]
_cell_length_c [9.0599]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Pr2EuSe4]
_chemical_formula_sum '[Pr8 Eu4 Se16]'
_cell_volume [743.3875]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 8 0.1264 0.2500 0.6250 1
Eu Eu1 4 0.0000 0.0000 0.0000 1
Se Se2 16 0.0757 0.1741 0.3043 1
] | 0.508 | 0.0 | 0.2072 | 0.0 |
MP | K2ReF8 | data_[K8Re4F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Re 1.9000 1.3500 0.7125
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.8703]
_cell_length_b [6.0023]
_cell_length_c [12.7572]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K2ReF8]
_chemical_formula_sum '[K8 Re4 F32]'
_cell_volume [679.2281]
_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 0.0487 0.2500 0.7903 1
K K1 4 0.1696 0.2500 0.4404 1
Re Re2 4 0.2184 0.2500 0.1231 1
F F3 8 0.1031 0.5512 0.6147 1
F F4 8 0.1352 0.5241 0.0657 1
F F5 8 0.2094 0.0507 0.2474 1
F F6 4 0.0041 0.2500 0.1597 1
F F7 4 0.2308 0.7500 0.4717 1
] | 1.087 | 0.0 | 0.3303 | 0.0 |
MP | K2In12Se19 | data_[K12In72Se114]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
In 1.7800 1.5500 0.9400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [14.2264]
_cell_length_b [14.2264]
_cell_length_c [36.1909]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [K2In12Se19]
_chemical_formula_sum '[K12 In72 Se114]'
_cell_volume [6343.3711]
_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 6 0.0000 0.0000 0.0788 1
K K1 6 0.0000 0.0000 0.4133 1
In In2 18 0.0172 0.5563 0.6593 1
In In3 18 0.0195 0.5549 0.1563 1
In In4 18 0.0463 0.4908 0.4541 1
In In5 18 0.0792 0.1927 0.2837 1
Se Se6 18 0.0159 0.5804 0.9007 1
Se Se7 18 0.0186 0.5885 0.3966 1
Se Se8 18 0.0331 0.8385 0.3470 1
Se Se9 18 0.0372 0.8460 0.8431 1
Se Se10 18 0.0608 0.2438 0.0446 1
Se Se11 18 0.0682 0.2554 0.5443 1
Se Se12 6 0.0000 0.0000 0.2490 1
] | 0.855 | 0.0 | 0.2872 | 0.0 |
MP | Li2Cr(PO3)5 | data_[Li4Cr2P10O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.2693]
_cell_length_b [9.5906]
_cell_length_c [13.1171]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6963]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Li2Cr(PO3)5]
_chemical_formula_sum '[Li4 Cr2 P10 O30]'
_cell_volume [627.9022]
_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 0.0548 0.3987 0.9317 1
Li Li1 2 0.9355 0.3944 0.5631 1
Cr Cr2 2 0.0097 0.0026 0.5037 1
P P3 2 0.0135 0.0167 0.2536 1
P P4 2 0.4221 0.1816 0.4181 1
P P5 2 0.4739 0.4799 0.3585 1
P P6 2 0.5169 0.4778 0.1382 1
P P7 2 0.5946 0.1772 0.0878 1
O O8 2 0.0509 0.0626 0.6602 1
O O9 2 0.2368 0.4957 0.0638 1
O O10 2 0.2728 0.1165 0.3000 1
O O11 2 0.2739 0.4070 0.8430 1
O O12 2 0.2875 0.1356 0.4980 1
O O13 2 0.2999 0.1459 0.0622 1
O O14 2 0.3513 0.3412 0.3981 1
O O15 2 0.4937 0.4177 0.2484 1
O O16 2 0.6455 0.3390 0.1014 1
O O17 2 0.7150 0.4080 0.6526 1
O O18 2 0.7207 0.1573 0.4479 1
O O19 2 0.7281 0.1299 0.0078 1
O O20 2 0.7542 0.4993 0.4323 1
O O21 2 0.7606 0.1208 0.2072 1
O O22 2 0.9727 0.0592 0.8480 1
] | 2.881 | 0.044 | 0.5387 | 0.0492 |
MP | Mg30NbNiO32 | data_[Mg30Nb1Ni1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Nb 1.6000 1.4500 0.8200
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.5422]
_cell_length_b [8.5422]
_cell_length_c [8.5466]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg30NbNiO32]
_chemical_formula_sum '[Mg30 Nb1 Ni1 O32]'
_cell_volume [623.6305]
_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 0.2514 0.2480 1
Mg Mg1 8 0.2499 0.5000 0.2501 1
Mg Mg2 4 0.2495 0.2495 0.0000 1
Mg Mg3 4 0.2516 0.2516 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 0.5000 0.5000 0.0000 1
Mg Mg7 1 0.5000 0.5000 0.5000 1
Nb Nb8 1 0.0000 0.0000 0.5000 1
Ni Ni9 1 0.0000 0.0000 0.0000 1
O O10 8 0.2495 0.2495 0.2502 1
O O11 4 0.0000 0.2525 0.0000 1
O O12 4 0.0000 0.2624 0.5000 1
O O13 4 0.0000 0.5000 0.2488 1
O O14 4 0.2502 0.5000 0.0000 1
O O15 4 0.2512 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2385 1
O O17 2 0.5000 0.5000 0.2499 1
] | 0.434 | 0.081 | 0.1866 | 0.079 |
MP | Li5SbS | data_[Li5Sb1S1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.3015]
_cell_length_b [4.3015]
_cell_length_c [6.4180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Li5SbS]
_chemical_formula_sum '[Li5 Sb1 S1]'
_cell_volume [118.7509]
_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 4 0.0000 0.5000 0.2135 1
Li Li1 1 0.0000 0.0000 0.5000 1
Sb Sb2 1 0.5000 0.5000 0.5000 1
S S3 1 0.0000 0.0000 0.0000 1
] | 1.113 | 0.053 | 0.3347 | 0.0569 |
MP | Th(WO4)2 | data_[Th8W16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.9387]
_cell_length_b [14.8201]
_cell_length_c [10.5271]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Th(WO4)2]
_chemical_formula_sum '[Th8 W16 O64]'
_cell_volume [1550.5593]
_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
[
Th Th0 8 0.2243 0.6092 0.4656 1
W W1 8 0.0012 0.0596 0.7240 1
W W2 8 0.1816 0.1518 0.1048 1
O O3 8 0.0009 0.1558 0.0822 1
O O4 8 0.0926 0.0260 0.3612 1
O O5 8 0.0926 0.1305 0.6104 1
O O6 8 0.1110 0.6238 0.6745 1
O O7 8 0.1177 0.0038 0.8303 1
O O8 8 0.2289 0.1778 0.2671 1
O O9 8 0.2366 0.0376 0.0711 1
O O10 8 0.2366 0.7305 0.9983 1
] | 4.463 | 0.058 | 0.6448 | 0.061 |
MP | BaH4O3 | data_[Ba2H8O6]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [3.9384]
_cell_length_b [6.4187]
_cell_length_c [7.0433]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [BaH4O3]
_chemical_formula_sum '[Ba2 H8 O6]'
_cell_volume [178.0492]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.3573 0.2475 1
H H1 4 0.2011 0.1236 0.8125 1
H H2 2 0.5000 0.0162 0.0926 1
H H3 2 0.5000 0.3052 0.6020 1
O O4 2 0.0000 0.2060 0.8630 1
O O5 2 0.5000 0.0330 0.2304 1
O O6 2 0.5000 0.4361 0.5313 1
] | 4.259 | 0.0 | 0.6332 | 0.0 |
MP | H8CN6 | data_[H32C4N24]
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 [7.5489]
_cell_length_b [10.4570]
_cell_length_c [6.4476]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.8069]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8CN6]
_chemical_formula_sum '[H32 C4 N24]'
_cell_volume [478.8591]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0507 0.7116 0.9100 1
H H1 4 0.0615 0.1447 0.8323 1
H H2 4 0.1443 0.0431 0.4259 1
H H3 4 0.2356 0.5372 0.2958 1
H H4 4 0.2702 0.6908 0.2924 1
H H5 4 0.3440 0.2464 0.7821 1
H H6 4 0.4357 0.0663 0.1146 1
H H7 4 0.4946 0.1577 0.4581 1
C C8 4 0.2359 0.5381 0.6947 1
N N9 4 0.0010 0.6257 0.8331 1
N N10 4 0.1579 0.5440 0.8602 1
N N11 4 0.2162 0.6344 0.5588 1
N N12 4 0.3034 0.6124 0.3945 1
N N13 4 0.3282 0.0738 0.1800 1
N N14 4 0.3586 0.1648 0.3519 1
] | 3.722 | 0.196 | 0.6001 | 0.1537 |
MP | K3Sm4(CuTe2)5 | data_[K6Sm8Cu10Te20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sm 1.1700 1.8500 1.2290
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [4.3902]
_cell_length_b [16.7175]
_cell_length_c [18.0797]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [K3Sm4(CuTe2)5]
_chemical_formula_sum '[K6 Sm8 Cu10 Te20]'
_cell_volume [1326.9209]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.5770 0.1615 1
K K1 2 0.0000 0.7504 0.9988 1
K K2 2 0.0000 0.9217 0.8366 1
Sm Sm3 2 0.0000 0.0403 0.0537 1
Sm Sm4 2 0.0000 0.4645 0.9489 1
Sm Sm5 2 0.0000 0.6859 0.7155 1
Sm Sm6 2 0.0000 0.8169 0.2852 1
Cu Cu7 2 0.0000 0.0895 0.6547 1
Cu Cu8 2 0.0000 0.3427 0.8091 1
Cu Cu9 2 0.0000 0.4084 0.3455 1
Cu Cu10 2 0.0000 0.6865 0.5410 1
Cu Cu11 2 0.0000 0.8151 0.4601 1
Te Te12 2 0.0000 0.0827 0.5081 1
Te Te13 2 0.0000 0.1214 0.8981 1
Te Te14 2 0.0000 0.2516 0.3184 1
Te Te15 2 0.0000 0.2567 0.6843 1
Te Te16 2 0.0000 0.3791 0.1001 1
Te Te17 2 0.0000 0.4180 0.4934 1
Te Te18 2 0.0000 0.5165 0.7867 1
Te Te19 2 0.0000 0.6667 0.3943 1
Te Te20 2 0.0000 0.8344 0.6032 1
Te Te21 2 0.0000 0.9785 0.2132 1
] | 0.459 | 0.015 | 0.1938 | 0.021 |
MP | Sc2(CN2)3 | data_[Sc12C18N36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [6.0252]
_cell_length_b [6.0252]
_cell_length_c [29.1018]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Sc2(CN2)3]
_chemical_formula_sum '[Sc12 C18 N36]'
_cell_volume [914.9511]
_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
[
Sc Sc0 12 0.0000 0.0000 0.1648 1
C C1 18 0.0000 0.3010 0.2500 1
N N2 36 0.0011 0.4050 0.9570 1
] | 3.243 | 0.0 | 0.5668 | 0.0 |
MP | LiBiS2 | data_[Li1Bi1S2]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.0043]
_cell_length_b [4.0043]
_cell_length_c [5.4470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [LiBiS2]
_chemical_formula_sum '[Li1 Bi1 S2]'
_cell_volume [87.3418]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0000 0.0000 0.0000 1
Bi Bi1 1 0.5000 0.5000 0.5000 1
S S2 1 0.0000 0.0000 0.5000 1
S S3 1 0.5000 0.5000 0.0000 1
] | 0.417 | 0.066 | 0.1817 | 0.0675 |
MP | LiMnF4 | data_[Li4Mn4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnna]
_cell_length_a [5.2979]
_cell_length_b [8.8299]
_cell_length_c [6.9770]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [52]
_chemical_formula_structural [LiMnF4]
_chemical_formula_sum '[Li4 Mn4 F16]'
_cell_volume [326.3866]
_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 0.1859 0.7500 0.7500 1
Mn Mn1 4 0.2500 0.0000 0.1302 1
F F2 8 0.0667 0.1012 0.3124 1
F F3 8 0.1034 0.1286 0.9327 1
] | 2.507 | 0.063 | 0.5062 | 0.0651 |
MP | CuP7I | data_[Cu8P56I8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.9782]
_cell_length_b [9.8476]
_cell_length_c [16.5995]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2201]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuP7I]
_chemical_formula_sum '[Cu8 P56 I8]'
_cell_volume [1573.8831]
_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
[
Cu Cu0 4 0.0414 0.0738 0.3875 1
Cu Cu1 4 0.3084 0.6418 0.6788 1
P P2 4 0.0806 0.1755 0.1637 1
P P3 4 0.1150 0.1093 0.6268 1
P P4 4 0.1469 0.1145 0.9990 1
P P5 4 0.1539 0.1959 0.3030 1
P P6 4 0.1657 0.0760 0.8109 1
P P7 4 0.1799 0.1581 0.5095 1
P P8 4 0.2594 0.0710 0.1296 1
P P9 4 0.3016 0.0349 0.7270 1
P P10 4 0.3073 0.0513 0.9365 1
P P11 4 0.3810 0.1457 0.3373 1
P P12 4 0.4088 0.1449 0.5511 1
P P13 4 0.4582 0.2285 0.9519 1
P P14 4 0.4582 0.1848 0.1457 1
P P15 4 0.4645 0.1996 0.7634 1
I I16 4 0.1823 0.7015 0.0526 1
I I17 4 0.2049 0.6846 0.8059 1
] | 1.14 | 0.019 | 0.3392 | 0.0254 |
MP | Na2NbAsO6 | data_[Na16Nb8As8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Nb 1.6000 1.4500 0.8200
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.8384]
_cell_length_b [10.9868]
_cell_length_c [7.4288]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4334]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na2NbAsO6]
_chemical_formula_sum '[Na16 Nb8 As8 O48]'
_cell_volume [1148.9645]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.1407 0.2111 0.5596 1
Na Na1 4 0.0000 0.0051 0.7500 1
Na Na2 4 0.0000 0.4536 0.7500 1
Nb Nb3 8 0.2107 0.4975 0.1161 1
As As4 8 0.1285 0.1875 0.0467 1
O O5 8 0.0169 0.1436 0.0280 1
O O6 8 0.1000 0.4197 0.5619 1
O O7 8 0.1339 0.3428 0.0040 1
O O8 8 0.1604 0.1164 0.8687 1
O O9 8 0.2034 0.1564 0.2757 1
O O10 8 0.2380 0.4485 0.3754 1
] | 3.121 | 0.0 | 0.5576 | 0.0 |
MP | Li2InGe | data_[Li4In2Ge2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
In 1.7800 1.5500 0.9400
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.9530]
_cell_length_b [11.0680]
_cell_length_c [15.6174]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Li2InGe]
_chemical_formula_sum '[Li4 In2 Ge2]'
_cell_volume [1893.2634]
_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 0.2342 0.0000 0.0000 1
In In1 2 0.0000 0.5000 0.5000 1
Ge Ge2 2 0.0000 0.0000 0.0000 1
] | 0.18 | 1.465 | 0.1001 | 0.5608 |
MP | K2MoHO3F4 | data_[K8Mo4H4O12F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mo 2.1600 1.4500 0.7750
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3818]
_cell_length_b [6.4094]
_cell_length_c [18.5162]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.4390]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2MoHO3F4]
_chemical_formula_sum '[K8 Mo4 H4 O12 F16]'
_cell_volume [753.9609]
_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 0.2521 0.1502 0.7469 1
K K1 4 0.3024 0.6576 0.8931 1
Mo Mo2 4 0.2115 0.6653 0.6294 1
H H3 4 0.2883 0.1794 0.5131 1
O O4 4 0.0514 0.0981 0.1269 1
O O5 4 0.0872 0.0817 0.8815 1
O O6 4 0.2629 0.6855 0.5402 1
F F7 4 0.0627 0.5597 0.1311 1
F F8 4 0.1916 0.6739 0.7412 1
F F9 4 0.4396 0.0474 0.1569 1
F F10 4 0.4553 0.6418 0.1611 1
] | 0.057 | 0.437 | 0.0417 | 0.2704 |
MP | VO2 | data_[V16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pma2]
_cell_length_a [7.7486]
_cell_length_b [8.5716]
_cell_length_c [8.6507]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [28]
_chemical_formula_structural [VO2]
_chemical_formula_sum '[V16 O32]'
_cell_volume [574.5612]
_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
[
V V0 4 0.0016 0.7012 0.2432 1
V V1 2 0.0000 0.0000 0.5406 1
V V2 2 0.0000 0.0000 0.9430 1
V V3 2 0.2500 0.1992 0.7407 1
V V4 2 0.2500 0.4874 0.0500 1
V V5 2 0.2500 0.4973 0.4429 1
V V6 2 0.2500 0.7869 0.7531 1
O O7 4 0.0006 0.8443 0.4179 1
O O8 4 0.0011 0.8389 0.0998 1
O O9 4 0.0062 0.8487 0.7477 1
O O10 2 0.0000 0.5000 0.1019 1
O O11 2 0.0000 0.5000 0.4003 1
O O12 2 0.2500 0.0038 0.5962 1
O O13 2 0.2500 0.0056 0.8938 1
O O14 2 0.2500 0.3396 0.5983 1
O O15 2 0.2500 0.3445 0.9136 1
O O16 2 0.2500 0.3477 0.2474 1
O O17 2 0.2500 0.6490 0.2510 1
O O18 2 0.2500 0.6656 0.9104 1
O O19 2 0.2500 0.6658 0.5999 1
] | 0.799 | 0.1 | 0.2758 | 0.0929 |
MP | K2Sc2Mo(PO6)2 | data_[K8Sc8Mo4P8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sc 1.3600 1.6000 0.8850
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [10.5215]
_cell_length_b [10.5468]
_cell_length_c [10.5593]
_cell_angle_alpha [89.6034]
_cell_angle_beta [89.4482]
_cell_angle_gamma [89.8164]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K2Sc2Mo(PO6)2]
_chemical_formula_sum '[K8 Sc8 Mo4 P8 O48]'
_cell_volume [1171.6514]
_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 1 0.0613 0.4112 0.5559 1
K K1 1 0.2213 0.7917 0.3051 1
K K2 1 0.3057 0.1997 0.7955 1
K K3 1 0.4446 0.5539 0.0881 1
K K4 1 0.5627 0.0836 0.4285 1
K K5 1 0.6976 0.6977 0.6989 1
K K6 1 0.7943 0.3106 0.1944 1
K K7 1 0.9067 0.9435 0.9241 1
Sc Sc8 1 0.0662 0.5684 0.9341 1
Sc Sc9 1 0.1549 0.1661 0.1462 1
Sc Sc10 1 0.3762 0.8759 0.6231 1
Sc Sc11 1 0.4156 0.4078 0.3991 1
Sc Sc12 1 0.5857 0.9103 0.0832 1
Sc Sc13 1 0.6566 0.3490 0.8624 1
Sc Sc14 1 0.8470 0.6235 0.3478 1
Sc Sc15 1 0.9110 0.1064 0.6003 1
Mo Mo16 1 0.0439 0.7719 0.6270 1
Mo Mo17 1 0.2675 0.8722 0.9526 1
Mo Mo18 1 0.3717 0.5451 0.7274 1
Mo Mo19 1 0.8773 0.9569 0.2779 1
P P20 1 0.1260 0.4613 0.2364 1
P P21 1 0.2266 0.1322 0.4561 1
P P22 1 0.4659 0.2254 0.1206 1
P P23 1 0.5434 0.7279 0.3659 1
P P24 1 0.6293 0.0432 0.7732 1
P P25 1 0.7216 0.3741 0.5417 1
P P26 1 0.7637 0.6231 0.0394 1
P P27 1 0.9634 0.2680 0.8822 1
O O28 1 0.0017 0.4072 0.8586 1
O O29 1 0.0210 0.6818 0.7679 1
O O30 1 0.0243 0.5406 0.3075 1
O O31 1 0.0516 0.2033 0.9794 1
O O32 1 0.0812 0.3212 0.2367 1
O O33 1 0.0905 0.1499 0.5113 1
O O34 1 0.1432 0.5071 0.0977 1
O O35 1 0.1732 0.7349 0.9751 1
O O36 1 0.1993 0.9866 0.0560 1
O O37 1 0.2066 0.7650 0.5710 1
O O38 1 0.2236 0.0898 0.3159 1
O O39 1 0.2290 0.5245 0.8166 1
O O40 1 0.2550 0.4770 0.3031 1
O O41 1 0.2636 0.9294 0.7914 1
O O42 1 0.2998 0.0270 0.5315 1
O O43 1 0.3031 0.2565 0.4721 1
O O44 1 0.3258 0.2333 0.0736 1
O O45 1 0.3425 0.4933 0.5701 1
O O46 1 0.4241 0.8310 0.0016 1
O O47 1 0.4273 0.7069 0.7329 1
O O48 1 0.4686 0.7994 0.4726 1
O O49 1 0.4789 0.2975 0.2485 1
O O50 1 0.4829 0.4440 0.8046 1
O O51 1 0.4911 0.5919 0.3499 1
O O52 1 0.5040 0.0849 0.1384 1
O O53 1 0.5216 0.8048 0.2423 1
O O54 1 0.5281 0.9690 0.6959 1
O O55 1 0.5540 0.2958 0.0253 1
O O56 1 0.5858 0.3533 0.4913 1
O O57 1 0.5866 0.1835 0.7789 1
O O58 1 0.6424 0.9847 0.9074 1
O O59 1 0.6859 0.7270 0.4031 1
O O60 1 0.6939 0.7517 0.0292 1
O O61 1 0.6973 0.5256 0.9532 1
O O62 1 0.7209 0.4187 0.6814 1
O O63 1 0.7355 0.9820 0.1890 1
O O64 1 0.7591 0.0281 0.7044 1
O O65 1 0.7639 0.5717 0.1784 1
O O66 1 0.7929 0.4736 0.4576 1
O O67 1 0.7999 0.2491 0.5279 1
O O68 1 0.8230 0.2632 0.9292 1
O O69 1 0.8480 0.0036 0.4379 1
O O70 1 0.9028 0.6451 0.9963 1
O O71 1 0.9349 0.7971 0.2677 1
O O72 1 0.9410 0.7005 0.5149 1
O O73 1 0.9796 0.1973 0.7548 1
O O74 1 0.9875 0.0599 0.2017 1
O O75 1 0.9958 0.9302 0.6613 1
] | 3.09 | 0.0 | 0.5553 | 0.0 |
MP | Cu2H10C6S3N4 | data_[Cu8H40C24S12N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.7985]
_cell_length_b [30.6352]
_cell_length_c [7.6374]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.2615]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Cu2H10C6S3N4]
_chemical_formula_sum '[Cu8 H40 C24 S12 N16]'
_cell_volume [1255.5820]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.0738 0.9603 0.6706 1
Cu Cu1 2 0.0751 0.5407 0.1667 1
Cu Cu2 2 0.3153 0.2866 0.2622 1
Cu Cu3 2 0.3203 0.2141 0.7638 1
H H4 2 0.0222 0.3288 0.5508 1
H H5 2 0.0336 0.1705 0.0499 1
H H6 2 0.0404 0.4484 0.7674 1
H H7 2 0.0491 0.0513 0.2720 1
H H8 2 0.0730 0.3149 0.7876 1
H H9 2 0.0755 0.1845 0.2906 1
H H10 2 0.0816 0.8627 0.0369 1
H H11 2 0.0824 0.6374 0.5374 1
H H12 2 0.1389 0.8915 0.4198 1
H H13 2 0.1411 0.6087 0.9234 1
H H14 2 0.2281 0.0870 0.4557 1
H H15 2 0.2294 0.4124 0.9551 1
H H16 2 0.2868 0.0805 0.2422 1
H H17 2 0.2910 0.4184 0.7447 1
H H18 2 0.2922 0.9036 0.1765 1
H H19 2 0.2961 0.3466 0.7408 1
H H20 2 0.2972 0.5970 0.6795 1
H H21 2 0.3019 0.1520 0.2448 1
H H22 2 0.3230 0.6538 0.7556 1
H H23 2 0.3248 0.8469 0.2537 1
C C24 2 0.0982 0.3396 0.6978 1
C C25 2 0.1043 0.1594 0.1991 1
C C26 2 0.1505 0.0822 0.3049 1
C C27 2 0.1509 0.4175 0.8079 1
C C28 2 0.1994 0.8726 0.1803 1
C C29 2 0.1997 0.6268 0.6845 1
C C30 2 0.2278 0.7635 0.8542 1
C C31 2 0.2299 0.7366 0.3549 1
C C32 2 0.2723 0.3873 0.3089 1
C C33 2 0.2742 0.1133 0.8134 1
C C34 2 0.4762 0.5107 0.0311 1
C C35 2 0.4822 0.9889 0.5276 1
S S36 2 0.2740 0.9872 0.9850 1
S S37 2 0.2741 0.5130 0.4895 1
S S38 2 0.4848 0.3556 0.2823 1
S S39 2 0.4900 0.1450 0.7877 1
S S40 2 0.4900 0.2566 0.5922 1
S S41 2 0.4906 0.2435 0.0926 1
N N42 2 0.0246 0.7778 0.8114 1
N N43 2 0.0285 0.8815 0.2839 1
N N44 2 0.0301 0.6182 0.7866 1
N N45 2 0.0326 0.7216 0.3184 1
N N46 2 0.1217 0.0895 0.8255 1
N N47 2 0.1249 0.4110 0.3302 1
N N48 2 0.3084 0.9723 0.5534 1
N N49 2 0.3127 0.5294 0.0525 1
] | 2.703 | 0.191 | 0.5237 | 0.1509 |
MP | Li2Mn3(BO3)3 | data_[Li6Mn9B9O27]
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
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_2]
_cell_length_a [8.2515]
_cell_length_b [8.2515]
_cell_length_c [9.4672]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [145]
_chemical_formula_structural [Li2Mn3(BO3)3]
_chemical_formula_sum '[Li6 Mn9 B9 O27]'
_cell_volume [558.2366]
_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 0.0457 0.6765 0.8341 1
Li Li1 3 0.0654 0.6926 0.1661 1
Mn Mn2 3 0.3369 0.0129 0.6702 1
Mn Mn3 3 0.3390 0.0375 0.3355 1
Mn Mn4 3 0.3494 0.0628 0.0017 1
B B5 3 0.0056 0.0052 0.8323 1
B B6 3 0.3157 0.6432 0.6608 1
B B7 3 0.6548 0.3305 0.8378 1
O O8 3 0.1862 0.0789 0.5024 1
O O9 3 0.1924 0.0684 0.1542 1
O O10 3 0.1999 0.0893 0.8428 1
O O11 3 0.2154 0.7331 0.6810 1
O O12 3 0.2215 0.7752 0.9955 1
O O13 3 0.2364 0.4938 0.9740 1
O O14 3 0.5379 0.1386 0.8524 1
O O15 3 0.5492 0.1328 0.5066 1
O O16 3 0.5530 0.1528 0.1551 1
] | 0.266 | 0.075 | 0.1329 | 0.0745 |
MP | K2Ca4Si8O21 | data_[K2Ca4Si8O21]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8832]
_cell_length_b [7.1939]
_cell_length_c [11.3327]
_cell_angle_alpha [96.6920]
_cell_angle_beta [105.3188]
_cell_angle_gamma [109.1270]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K2Ca4Si8O21]
_chemical_formula_sum '[K2 Ca4 Si8 O21]'
_cell_volume [498.4873]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.2605 0.2922 0.5696 1
Ca Ca1 2 0.3376 0.2148 0.1830 1
Ca Ca2 2 0.3710 0.7331 0.0427 1
Si Si3 2 0.0976 0.2390 0.8867 1
Si Si4 2 0.1283 0.5296 0.2573 1
Si Si5 2 0.1755 0.9015 0.7451 1
Si Si6 2 0.3371 0.8004 0.5292 1
O O7 2 0.0484 0.2849 0.2599 1
O O8 2 0.0869 0.4548 0.8450 1
O O9 2 0.1165 0.1048 0.7621 1
O O10 2 0.1260 0.8761 0.0878 1
O O11 2 0.1542 0.6559 0.3950 1
O O12 2 0.1873 0.8805 0.6003 1
O O13 2 0.3255 0.3068 0.9974 1
O O14 2 0.3424 0.5851 0.2173 1
O O15 2 0.3892 0.9117 0.8511 1
O O16 2 0.4677 0.6866 0.6089 1
O O17 1 0.5000 0.0000 0.5000 1
] | 4.594 | 0.0 | 0.652 | 0.0 |
MP | VSb(SeO3)4 | data_[V2Sb2Se8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Sb 2.0500 1.4500 0.8300
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 [8.2173]
_cell_length_b [8.2216]
_cell_length_c [8.2239]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4834]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [VSb(SeO3)4]
_chemical_formula_sum '[V2 Sb2 Se8 O24]'
_cell_volume [555.5839]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.5000 0.0000 0.0000 1
Sb Sb1 2 0.0000 0.0000 0.5000 1
Se Se2 4 0.1725 0.6656 0.6663 1
Se Se3 4 0.3388 0.1696 0.6688 1
O O4 4 0.0291 0.7428 0.0318 1
O O5 4 0.0302 0.5316 0.7574 1
O O6 4 0.2398 0.0284 0.5288 1
O O7 4 0.2545 0.5339 0.5330 1
O O8 4 0.4668 0.2426 0.0324 1
O O9 4 0.4671 0.0319 0.7572 1
] | 1.596 | 0.0 | 0.4065 | 0.0 |
MP | Sn4Sb6S13 | data_[Sn16Sb24S52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [33.7563]
_cell_length_b [3.8334]
_cell_length_c [24.9420]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.8856]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sn4Sb6S13]
_chemical_formula_sum '[Sn16 Sb24 S52]'
_cell_volume [2402.8434]
_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 0.0478 0.5000 0.4887 1
Sn Sn1 4 0.0710 0.5000 0.6965 1
Sn Sn2 4 0.1463 0.5000 0.1632 1
Sn Sn3 4 0.1983 0.0000 0.8985 1
Sb Sb4 4 0.0114 0.5000 0.0964 1
Sb Sb5 4 0.0274 0.0000 0.2488 1
Sb Sb6 4 0.1324 0.0000 0.9930 1
Sb Sb7 4 0.1441 0.0000 0.4777 1
Sb Sb8 4 0.1721 0.5000 0.3320 1
Sb Sb9 4 0.1787 0.0000 0.6930 1
S S10 4 0.0366 0.5000 0.8563 1
S S11 4 0.0475 0.0000 0.4044 1
S S12 4 0.0577 0.0000 0.9993 1
S S13 4 0.0764 0.0000 0.2028 1
S S14 4 0.0803 0.0000 0.5943 1
S S15 4 0.0879 0.0000 0.7819 1
S S16 4 0.1040 0.5000 0.3461 1
S S17 4 0.1535 0.5000 0.5588 1
S S18 4 0.1782 0.5000 0.7632 1
S S19 4 0.1799 0.5000 0.0890 1
S S20 4 0.1864 0.5000 0.9581 1
S S21 4 0.2108 0.0000 0.2424 1
S S22 4 0.2235 0.0000 0.4223 1
] | 0.824 | 0.059 | 0.2809 | 0.0618 |
MP | Ti2Cu(PO5)2 | data_[Ti4Cu2P4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1460]
_cell_length_b [7.9213]
_cell_length_c [7.3891]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.4215]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ti2Cu(PO5)2]
_chemical_formula_sum '[Ti4 Cu2 P4 O20]'
_cell_volume [364.3202]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.2622 0.7184 0.9650 1
Cu Cu1 2 0.0000 0.0000 0.0000 1
P P2 4 0.2499 0.0975 0.7533 1
O O3 4 0.0561 0.2116 0.6244 1
O O4 4 0.1877 0.5283 0.3795 1
O O5 4 0.2241 0.6467 0.7239 1
O O6 4 0.3096 0.5108 0.1156 1
O O7 4 0.4415 0.2083 0.9003 1
] | 0.583 | 0.004 | 0.2266 | 0.0073 |
MP | LiFeO2 | data_[Li16Fe16O32]
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
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.2579]
_cell_length_b [10.7842]
_cell_length_c [13.4868]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [LiFeO2]
_chemical_formula_sum '[Li16 Fe16 O32]'
_cell_volume [764.7376]
_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
[
Li Li0 8 0.1844 0.5413 0.9393 1
Li Li1 8 0.2039 0.7135 0.8065 1
Fe Fe2 8 0.1598 0.0392 0.1849 1
Fe Fe3 8 0.1980 0.7089 0.5616 1
O O4 8 0.1656 0.2165 0.9460 1
O O5 8 0.1703 0.2163 0.1797 1
O O6 8 0.1807 0.0194 0.8029 1
O O7 8 0.1999 0.0393 0.5701 1
] | 1.903 | 0.08 | 0.4442 | 0.0783 |
MP | Ca3Si3(AgO6)2 | data_[Ca24Si24Ag16O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.4917]
_cell_length_b [12.4917]
_cell_length_c [12.4917]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Ca3Si3(AgO6)2]
_chemical_formula_sum '[Ca24 Si24 Ag16 O96]'
_cell_volume [1949.2426]
_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
[
Ca Ca0 24 0.0000 0.2500 0.1250 1
Si Si1 24 0.0000 0.2500 0.3750 1
Ag Ag2 16 0.0000 0.0000 0.0000 1
O O3 96 0.0404 0.0554 0.6635 1
] | 0.165 | 0.109 | 0.0939 | 0.0992 |
MP | LiFe(PO3)3 | data_[Li4Fe4P12O36]
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 [P2_12_12_1]
_cell_length_a [8.5362]
_cell_length_b [8.6389]
_cell_length_c [8.8546]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [LiFe(PO3)3]
_chemical_formula_sum '[Li4 Fe4 P12 O36]'
_cell_volume [652.9676]
_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 0.1534 0.8654 0.3857 1
Fe Fe1 4 0.1284 0.1429 0.1593 1
P P2 4 0.0280 0.6781 0.6824 1
P P3 4 0.1888 0.5220 0.1907 1
P P4 4 0.2003 0.1912 0.5618 1
O O5 4 0.0404 0.2254 0.6547 1
O O6 4 0.0918 0.3875 0.1363 1
O O7 4 0.1038 0.1233 0.9164 1
O O8 4 0.1238 0.6177 0.3186 1
O O9 4 0.1292 0.8062 0.6216 1
O O10 4 0.1386 0.5358 0.7361 1
O O11 4 0.1580 0.1385 0.4064 1
O O12 4 0.1917 0.9080 0.1560 1
O O13 4 0.2279 0.6357 0.0499 1
] | 4.185 | 0.003 | 0.6289 | 0.0058 |
MP | Na2ScAuF6 | data_[Na8Sc4Au4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sc 1.3600 1.6000 0.8850
Au 2.5400 1.3500 1.0700
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.9007]
_cell_length_b [8.9007]
_cell_length_c [8.9007]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Na2ScAuF6]
_chemical_formula_sum '[Na8 Sc4 Au4 F24]'
_cell_volume [705.1316]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.2500 0.2500 0.2500 1
Sc Sc1 4 0.0000 0.0000 0.0000 1
Au Au2 4 0.0000 0.0000 0.5000 1
F F3 24 0.0000 0.0000 0.2265 1
] | 0.693 | 0.317 | 0.2527 | 0.217 |
MP | Al11TlO17 | data_[Al44Tl4O68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Tl 1.6200 1.9000 1.3325
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [23.0825]
_cell_length_b [9.7945]
_cell_length_c [5.6534]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [Al11TlO17]
_chemical_formula_sum '[Al44 Tl4 O68]'
_cell_volume [1278.1165]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 8 0.0247 0.3333 0.0000 1
Al Al1 8 0.1052 0.0836 0.2509 1
Al Al2 8 0.1054 0.3327 0.5001 1
Al Al3 8 0.1054 0.0837 0.7491 1
Al Al4 8 0.1752 0.3331 0.9993 1
Al Al5 4 0.0000 0.0000 0.9999 1
Tl Tl6 4 0.2500 0.1605 0.4817 1
O O7 8 0.0490 0.1571 0.0000 1
O O8 8 0.0490 0.4215 0.7356 1
O O9 8 0.0490 0.4215 0.2644 1
O O10 8 0.0548 0.1667 0.5000 1
O O11 8 0.1396 0.0000 0.0001 1
O O12 8 0.1436 0.2492 0.2519 1
O O13 8 0.1436 0.0014 0.4998 1
O O14 8 0.1436 0.2491 0.7473 1
O O15 4 0.2500 0.3336 0.0008 1
] | 4.59 | 0.0 | 0.6518 | 0.0 |
MP | CeZr6O14 | data_[Ce2Zr12O28]
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 [Pmm2]
_cell_length_a [3.6825]
_cell_length_b [25.7222]
_cell_length_c [5.2976]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [CeZr6O14]
_chemical_formula_sum '[Ce2 Zr12 O28]'
_cell_volume [501.7964]
_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
[
Ce Ce0 2 0.5000 0.3564 0.4989 1
Zr Zr1 2 0.0000 0.1416 0.0008 1
Zr Zr2 2 0.0000 0.2829 0.9997 1
Zr Zr3 2 0.0000 0.4298 0.0001 1
Zr Zr4 2 0.5000 0.0708 0.4995 1
Zr Zr5 2 0.5000 0.2121 0.5000 1
Zr Zr6 1 0.0000 0.0000 0.0005 1
Zr Zr7 1 0.5000 0.5000 0.5002 1
O O8 2 0.0000 0.0708 0.8019 1
O O9 2 0.0000 0.0711 0.3024 1
O O10 2 0.0000 0.2118 0.7985 1
O O11 2 0.0000 0.2133 0.3006 1
O O12 2 0.0000 0.3564 0.7905 1
O O13 2 0.0000 0.3567 0.2623 1
O O14 2 0.5000 0.1412 0.6995 1
O O15 2 0.5000 0.1424 0.1988 1
O O16 2 0.5000 0.2812 0.7184 1
O O17 2 0.5000 0.2814 0.2061 1
O O18 2 0.5000 0.4310 0.7203 1
O O19 2 0.5000 0.4321 0.2077 1
O O20 1 0.0000 0.5000 0.2978 1
O O21 1 0.0000 0.5000 0.7940 1
O O22 1 0.5000 0.0000 0.1973 1
O O23 1 0.5000 0.0000 0.6982 1
] | 2.152 | 0.051 | 0.4715 | 0.0552 |
MP | UP3H10ClO8 | data_[U4P12H40Cl4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
P 2.1900 1.0000 0.5500
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 [Pbcm]
_cell_length_a [7.7393]
_cell_length_b [10.2987]
_cell_length_c [14.9605]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [UP3H10ClO8]
_chemical_formula_sum '[U4 P12 H40 Cl4 O32]'
_cell_volume [1192.4244]
_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
[
U U0 4 0.1979 0.0658 0.2500 1
P P1 8 0.1184 0.1298 0.6129 1
P P2 4 0.3493 0.7146 0.2500 1
H H3 8 0.0697 0.1391 0.5221 1
H H4 8 0.2687 0.6581 0.1747 1
H H5 8 0.2909 0.0850 0.6122 1
H H6 8 0.3951 0.5553 0.5824 1
H H7 8 0.4238 0.0993 0.0817 1
Cl Cl8 4 0.4419 0.7500 0.0000 1
O O9 8 0.0080 0.0251 0.6567 1
O O10 8 0.1150 0.2346 0.1544 1
O O11 8 0.3493 0.0278 0.1044 1
O O12 4 0.3078 0.6402 0.7500 1
O O13 4 0.4588 0.1794 0.2500 1
] | 0.259 | 0.046 | 0.1304 | 0.0509 |
MP | BaScCu3Se4 | data_[Ba1Sc1Cu3Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sc 1.3600 1.6000 0.8850
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-43m]
_cell_length_a [6.3010]
_cell_length_b [6.3010]
_cell_length_c [6.3010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [215]
_chemical_formula_structural [BaScCu3Se4]
_chemical_formula_sum '[Ba1 Sc1 Cu3 Se4]'
_cell_volume [250.1711]
_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
Sc Sc1 1 0.0000 0.0000 0.0000 1
Cu Cu2 3 0.0000 0.0000 0.5000 1
Se Se3 4 0.2256 0.2256 0.2256 1
] | 1.492 | 0.165 | 0.3925 | 0.1354 |
MP | Na3Al(AsO4)2 | data_[Na12Al4As8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7137]
_cell_length_b [12.0134]
_cell_length_c [9.6048]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.5435]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na3Al(AsO4)2]
_chemical_formula_sum '[Na12 Al4 As8 O32]'
_cell_volume [769.6174]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0972 0.5813 0.2862 1
Na Na1 4 0.2324 0.1533 0.6308 1
Na Na2 4 0.3760 0.1048 0.9770 1
Al Al3 4 0.2807 0.6464 0.9385 1
As As4 4 0.1362 0.6739 0.6222 1
As As5 4 0.3956 0.0839 0.3221 1
O O6 4 0.0791 0.1177 0.8354 1
O O7 4 0.0871 0.6970 0.0352 1
O O8 4 0.2312 0.5035 0.9021 1
O O9 4 0.2528 0.1557 0.1969 1
O O10 4 0.2719 0.5965 0.5204 1
O O11 4 0.2759 0.7192 0.7773 1
O O12 4 0.4088 0.5107 0.2269 1
O O13 4 0.4793 0.1718 0.4655 1
] | 3.379 | 0.0 | 0.5767 | 0.0 |
MP | PbS | data_[Pb4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.0365]
_cell_length_b [4.1245]
_cell_length_c [9.9116]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.1365]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [PbS]
_chemical_formula_sum '[Pb4 S4]'
_cell_volume [244.8663]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pb Pb0 2 0.2237 0.7500 0.9074 1
Pb Pb1 2 0.2406 0.2500 0.4005 1
S S2 2 0.0491 0.2500 0.6591 1
S S3 2 0.2697 0.2500 0.0985 1
] | 0.748 | 0.083 | 0.2649 | 0.0805 |
MP | Zn2In2O5 | data_[Zn4In4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [3.4807]
_cell_length_b [3.4807]
_cell_length_c [23.1975]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Zn2In2O5]
_chemical_formula_sum '[Zn4 In4 O10]'
_cell_volume [243.3887]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.3333 0.6667 0.3179 1
Zn Zn1 2 0.3333 0.6667 0.5569 1
In In2 2 0.0000 0.0000 0.1871 1
In In3 2 0.3333 0.6667 0.9389 1
O O4 2 0.3333 0.6667 0.0347 1
O O5 2 0.3333 0.6667 0.2327 1
O O6 2 0.3333 0.6667 0.4429 1
O O7 2 0.3333 0.6667 0.6432 1
O O8 2 0.3333 0.6667 0.8438 1
] | 0.571 | 0.083 | 0.2235 | 0.0805 |
MP | BaMo2(PO6)2 | data_[Ba2Mo4P4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.4728]
_cell_length_b [7.3329]
_cell_length_c [10.1718]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.0926]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaMo2(PO6)2]
_chemical_formula_sum '[Ba2 Mo4 P4 O24]'
_cell_volume [480.8926]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.0000 1
Mo Mo1 4 0.2725 0.5339 0.1742 1
P P2 4 0.2350 0.5567 0.8437 1
O O3 4 0.0442 0.0724 0.3156 1
O O4 4 0.2198 0.6639 0.9727 1
O O5 4 0.2329 0.1801 0.6028 1
O O6 4 0.2470 0.6783 0.7203 1
O O7 4 0.3154 0.0188 0.8408 1
O O8 4 0.4312 0.0689 0.3559 1
] | 3.008 | 0.0 | 0.5489 | 0.0 |
MP | Te3MoWSe | data_[Te6Mo2W2Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.4969]
_cell_length_b [3.4969]
_cell_length_c [39.6165]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Te3MoWSe]
_chemical_formula_sum '[Te6 Mo2 W2 Se2]'
_cell_volume [419.5371]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 1 0.0000 0.0000 0.2355 1
Te Te1 1 0.0000 0.0000 0.3281 1
Te Te2 1 0.0000 0.0000 0.6110 1
Te Te3 1 0.0000 0.0000 0.7041 1
Te Te4 1 0.3333 0.6667 0.0477 1
Te Te5 1 0.3333 0.6667 0.1402 1
Mo Mo6 1 0.0000 0.0000 0.0939 1
Mo Mo7 1 0.3333 0.6667 0.2818 1
W W8 1 0.0000 0.0000 0.4697 1
W W9 1 0.3333 0.6667 0.6575 1
Se Se10 1 0.3333 0.6667 0.4287 1
Se Se11 1 0.3333 0.6667 0.5106 1
] | 0.631 | 0.052 | 0.2383 | 0.056 |
MP | NaDySe2 | data_[Na3Dy3Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Dy 1.2200 1.7500 1.1310
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.1528]
_cell_length_b [4.1528]
_cell_length_c [21.0331]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NaDySe2]
_chemical_formula_sum '[Na3 Dy3 Se6]'
_cell_volume [314.1412]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 3 -0.0000 -0.0000 0.5000 1
Dy Dy1 3 0.0000 0.0000 0.0000 1
Se Se2 6 0.0000 0.0000 0.2573 1
] | 1.864 | 0.0 | 0.4397 | 0.0 |
MP | Na3VO3 | data_[Na12V4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.9232]
_cell_length_b [12.7826]
_cell_length_c [6.3331]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.2464]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na3VO3]
_chemical_formula_sum '[Na12 V4 O12]'
_cell_volume [405.5507]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0747 0.0933 0.8584 1
Na Na1 4 0.4438 0.2218 0.3006 1
Na Na2 4 0.4674 0.0161 0.7193 1
V V3 4 0.0806 0.6647 0.2525 1
O O4 4 0.0271 0.7260 0.9462 1
O O5 4 0.1812 0.0625 0.3008 1
O O6 4 0.4481 0.6273 0.4530 1
] | 0.193 | 0.069 | 0.1054 | 0.0698 |
MP | Hf3N4 | data_[Hf12N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [6.7151]
_cell_length_b [6.7151]
_cell_length_c [6.7151]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [Hf3N4]
_chemical_formula_sum '[Hf12 N16]'
_cell_volume [302.8014]
_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
[
Hf Hf0 12 0.0000 0.2500 0.8750 1
N N1 16 0.0668 0.4332 0.5668 1
] | 1.026 | 0.069 | 0.3196 | 0.0698 |
MP | Ba2GdC2(O2F)3 | data_[Ba8Gd4C8O24F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Gd 1.2000 1.8000 1.0750
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 [Pbcn]
_cell_length_a [9.6560]
_cell_length_b [7.1030]
_cell_length_c [11.9595]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Ba2GdC2(O2F)3]
_chemical_formula_sum '[Ba8 Gd4 C8 O24 F12]'
_cell_volume [820.2550]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.1200 0.2617 0.5713 1
Gd Gd1 4 0.0000 0.2726 0.2500 1
C C2 8 0.1941 0.0206 0.8213 1
O O3 8 0.0909 0.0215 0.3873 1
O O4 8 0.1867 0.0408 0.2182 1
O O5 8 0.2031 0.3815 0.3562 1
F F6 8 0.0952 0.3508 0.0757 1
F F7 4 0.0000 0.3972 0.7500 1
] | 0.403 | 0.0 | 0.1775 | 0.0 |
MP | ZnSnS3 | data_[Zn6Sn6S18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [6.4346]
_cell_length_b [6.4346]
_cell_length_c [17.3014]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [ZnSnS3]
_chemical_formula_sum '[Zn6 Sn6 S18]'
_cell_volume [620.3668]
_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
[
Zn Zn0 6 0.0000 0.0000 0.2091 1
Sn Sn1 6 0.0000 0.0000 0.4945 1
S S2 18 0.0418 0.3618 0.7690 1
] | 0.359 | 0.169 | 0.164 | 0.1378 |
MP | Fe2(WO4)3 | data_[Fe16W24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [16.1721]
_cell_length_b [9.4605]
_cell_length_c [16.1221]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3353]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Fe2(WO4)3]
_chemical_formula_sum '[Fe16 W24 O96]'
_cell_volume [2327.4826]
_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
[
Fe Fe0 4 0.0833 0.0172 0.1894 1
Fe Fe1 4 0.1808 0.0342 0.5621 1
Fe Fe2 4 0.3147 0.5260 0.4330 1
Fe Fe3 4 0.4536 0.5396 0.8247 1
W W4 4 0.0123 0.7469 0.5056 1
W W5 4 0.1149 0.1160 0.7657 1
W W6 4 0.2503 0.6116 0.8900 1
W W7 4 0.2868 0.1297 0.1380 1
W W8 4 0.3630 0.6267 0.2239 1
W W9 4 0.4809 0.2449 0.9832 1
O O10 4 0.0013 0.1377 0.0906 1
O O11 4 0.0124 0.0385 0.7655 1
O O12 4 0.0547 0.6447 0.6054 1
O O13 4 0.0876 0.6101 0.0072 1
O O14 4 0.0944 0.1856 0.4996 1
O O15 4 0.1084 0.1923 0.2646 1
O O16 4 0.1362 0.0561 0.6679 1
O O17 4 0.1655 0.6036 0.7833 1
O O18 4 0.1861 0.0643 0.1491 1
O O19 4 0.2013 0.0629 0.8647 1
O O20 4 0.2263 0.0181 0.4616 1
O O21 4 0.2531 0.7120 0.4351 1
O O22 4 0.2670 0.6155 0.1259 1
O O23 4 0.2725 0.1816 0.6184 1
O O24 4 0.3053 0.0393 0.0466 1
O O25 4 0.3290 0.5887 0.3175 1
O O26 4 0.3556 0.5724 0.8781 1
O O27 4 0.3765 0.1010 0.2400 1
O O28 4 0.3786 0.1559 0.9260 1
O O29 4 0.4036 0.6928 0.7342 1
O O30 4 0.4303 0.6190 0.4965 1
O O31 4 0.4474 0.5026 0.2197 1
O O32 4 0.4771 0.1887 0.5879 1
O O33 4 0.4989 0.1123 0.4162 1
] | 2.692 | 0.073 | 0.5227 | 0.0729 |
MP | LiV(PO3)3 | data_[Li3V3P9O27]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [10.3580]
_cell_length_b [10.3580]
_cell_length_c [7.0691]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [LiV(PO3)3]
_chemical_formula_sum '[Li3 V3 P9 O27]'
_cell_volume [656.8197]
_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 0.3578 1
V V1 3 0.0000 0.0000 0.9883 1
P P2 9 0.0045 0.5692 0.4819 1
O O3 9 0.0125 0.6300 0.2702 1
O O4 9 0.0749 0.2029 0.8341 1
O O5 9 0.1810 0.1145 0.1937 1
] | 2.73 | 0.053 | 0.526 | 0.0569 |
MP | V2P4H3O16 | data_[V2P4H3O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.9632]
_cell_length_b [7.3263]
_cell_length_c [8.0024]
_cell_angle_alpha [90.8152]
_cell_angle_beta [91.7156]
_cell_angle_gamma [102.2586]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [V2P4H3O16]
_chemical_formula_sum '[V2 P4 H3 O16]'
_cell_volume [284.1604]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 1 0.0006 0.4973 0.0040 1
V V1 1 0.4992 0.0018 0.4992 1
P P2 1 0.0979 0.2470 0.6690 1
P P3 1 0.3986 0.2365 0.1511 1
P P4 1 0.5984 0.7535 0.8449 1
P P5 1 0.9012 0.7553 0.3309 1
H H6 1 0.4204 0.4316 0.5681 1
H H7 1 0.5785 0.5695 0.4319 1
H H8 1 0.9367 0.9695 0.9823 1
O O9 1 0.0206 0.3068 0.8424 1
O O10 1 0.1658 0.8479 0.4293 1
O O11 1 0.2191 0.3932 0.1535 1
O O12 1 0.2249 0.4332 0.5744 1
O O13 1 0.2584 0.0735 0.0449 1
O O14 1 0.3092 0.1232 0.6732 1
O O15 1 0.3221 0.6581 0.9213 1
O O16 1 0.4518 0.1932 0.3364 1
O O17 1 0.5491 0.8104 0.6643 1
O O18 1 0.6823 0.3469 0.0827 1
O O19 1 0.6899 0.8791 0.3261 1
O O20 1 0.7317 0.9276 0.9545 1
O O21 1 0.7741 0.5688 0.4251 1
O O22 1 0.7865 0.6084 0.8426 1
O O23 1 0.8337 0.1538 0.5706 1
O O24 1 0.9783 0.6958 0.1575 1
] | 1.213 | 0.079 | 0.3511 | 0.0775 |
MP | MoWSe4 | data_[Mo2W2Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.3228]
_cell_length_b [3.3228]
_cell_length_c [37.8506]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [MoWSe4]
_chemical_formula_sum '[Mo2 W2 Se8]'
_cell_volume [361.9202]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mo Mo0 2 0.3333 0.6667 0.7182 1
W W1 2 0.3333 0.6667 0.0939 1
Se Se2 2 0.3333 0.6667 0.3261 1
Se Se3 2 0.3333 0.6667 0.9506 1
Se Se4 2 0.3333 0.6667 0.2375 1
Se Se5 2 0.3333 0.6667 0.8616 1
] | 1.237 | 0.125 | 0.355 | 0.11 |
MP | SiO2 | data_[Si32O64]
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 [I4_1/amd]
_cell_length_a [7.8568]
_cell_length_b [7.8568]
_cell_length_c [27.5852]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si32 O64]'
_cell_volume [1702.8029]
_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
[
Si Si0 16 0.0000 0.2035 0.0681 1
Si Si1 16 0.1924 0.1924 0.5000 1
O O2 32 0.1714 0.2196 0.2064 1
O O3 16 0.0000 0.2153 0.5217 1
O O4 8 0.0000 0.0000 0.0606 1
O O5 8 0.0000 0.2500 0.1250 1
] | 5.633 | 0.022 | 0.7031 | 0.0285 |
MP | Na3Sb5F18 | data_[Na12Sb20F72]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5888]
_cell_length_b [24.2663]
_cell_length_c [13.4519]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.5612]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na3Sb5F18]
_chemical_formula_sum '[Na12 Sb20 F72]'
_cell_volume [1672.2549]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0075 0.0671 0.7578 1
Na Na1 4 0.2371 0.5686 0.5079 1
Na Na2 4 0.4583 0.6933 0.7401 1
Sb Sb3 4 0.0563 0.6795 0.2563 1
Sb Sb4 4 0.1321 0.6956 0.9663 1
Sb Sb5 4 0.2246 0.1740 0.9645 1
Sb Sb6 4 0.3364 0.0665 0.5305 1
Sb Sb7 4 0.4865 0.0441 0.2155 1
F F8 4 0.0356 0.1370 0.6454 1
F F9 4 0.0750 0.1546 0.4578 1
F F10 4 0.0796 0.5943 0.2438 1
F F11 4 0.0953 0.7378 0.5862 1
F F12 4 0.1006 0.6350 0.6341 1
F F13 4 0.1974 0.2354 0.6160 1
F F14 4 0.2104 0.6600 0.4147 1
F F15 4 0.2179 0.5162 0.6552 1
F F16 4 0.2189 0.7402 0.8301 1
F F17 4 0.2209 0.0852 0.0747 1
F F18 4 0.2732 0.0204 0.6852 1
F F19 4 0.3117 0.2208 0.8614 1
F F20 4 0.3419 0.5184 0.8997 1
F F21 4 0.3677 0.5157 0.3865 1
F F22 4 0.3772 0.1149 0.8976 1
F F23 4 0.3992 0.6768 0.2491 1
F F24 4 0.4636 0.6183 0.8536 1
F F25 4 0.4773 0.5987 0.0541 1
] | 4.456 | 0.008 | 0.6444 | 0.0128 |
MP | OsC | data_[Os4C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Os 2.2000 1.3000 0.6730
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [4.6124]
_cell_length_b [4.6124]
_cell_length_c [4.6124]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [OsC]
_chemical_formula_sum '[Os4 C4]'
_cell_volume [98.1272]
_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
[
Os Os0 4 0.0000 0.0000 0.0000 1
C C1 4 0.2500 0.2500 0.7500 1
] | 0.145 | 0.717 | 0.0853 | 0.3723 |
MP | KNO2 | data_[K2N2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [6.2799]
_cell_length_b [5.8098]
_cell_length_c [4.1904]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2947]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [KNO2]
_chemical_formula_sum '[K2 N2 O4]'
_cell_volume [145.1581]
_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 0.0027 0.0000 0.0548 1
N N1 2 0.0043 0.5000 0.4416 1
O O2 4 0.0807 0.3144 0.5987 1
] | 2.409 | 0.017 | 0.497 | 0.0232 |
MP | NdCuS2 | data_[Nd4Cu4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.5115]
_cell_length_b [7.2036]
_cell_length_c [6.8891]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.5438]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NdCuS2]
_chemical_formula_sum '[Nd4 Cu4 S8]'
_cell_volume [320.3453]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.1909 0.0501 0.7998 1
Cu Cu1 4 0.4257 0.6639 0.9511 1
S S2 4 0.0848 0.7260 0.9987 1
S S3 4 0.4102 0.1143 0.2224 1
] | 1.078 | 0.0 | 0.3287 | 0.0 |
MP | Rb8Hf(MoO4)6 | data_[Rb16Hf2Mo12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Hf 1.3000 1.5500 0.8500
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.2941]
_cell_length_b [19.4056]
_cell_length_c [8.1444]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4368]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Rb8Hf(MoO4)6]
_chemical_formula_sum '[Rb16 Hf2 Mo12 O48]'
_cell_volume [1543.4389]
_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 0.1925 0.3265 0.1099 1
Rb Rb1 4 0.0000 0.3349 0.5000 1
Rb Rb2 4 0.2131 0.0000 0.6451 1
Hf Hf3 2 0.0000 0.0000 0.0000 1
Mo Mo4 8 0.1033 0.1552 0.2851 1
Mo Mo5 4 0.1170 0.5000 0.7950 1
O O6 8 0.0101 0.2269 0.7729 1
O O7 8 0.0134 0.0743 0.1880 1
O O8 8 0.0195 0.4256 0.8104 1
O O9 8 0.1729 0.1453 0.5144 1
O O10 8 0.2394 0.1728 0.2024 1
O O11 4 0.1502 0.5000 0.5950 1
O O12 4 0.2110 0.0000 0.0319 1
] | 3.999 | 0.0 | 0.6177 | 0.0 |
MP | V3FeO8 | data_[V3Fe1O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.4796]
_cell_length_b [5.5645]
_cell_length_c [7.3606]
_cell_angle_alpha [89.7230]
_cell_angle_beta [89.8232]
_cell_angle_gamma [89.7427]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [V3FeO8]
_chemical_formula_sum '[V3 Fe1 O8]'
_cell_volume [224.4281]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 1 0.4965 0.4278 0.3740 1
V V1 1 0.9961 0.0717 0.8780 1
V V2 1 0.9974 0.5746 0.6242 1
Fe Fe3 1 0.4969 0.9278 0.1250 1
O O4 1 0.0611 0.3710 0.8271 1
O O5 1 0.0670 0.8976 0.6884 1
O O6 1 0.1666 0.9741 0.0639 1
O O7 1 0.1883 0.4679 0.4237 1
O O8 1 0.5616 0.1272 0.3246 1
O O9 1 0.5677 0.6063 0.1851 1
O O10 1 0.6651 0.5225 0.5597 1
O O11 1 0.6873 0.0315 0.9265 1
] | 1.256 | 0.104 | 0.3579 | 0.0957 |
MP | LiMnGaF6 | data_[Li3Mn3Ga3F18]
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
Ga 1.8100 1.3000 0.7600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P321]
_cell_length_a [8.8177]
_cell_length_b [8.8177]
_cell_length_c [4.7960]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [150]
_chemical_formula_structural [LiMnGaF6]
_chemical_formula_sum '[Li3 Mn3 Ga3 F18]'
_cell_volume [322.9364]
_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 0.2984 0.5000 1
Mn Mn1 3 0.0000 0.6394 0.0000 1
Ga Ga2 2 0.3333 0.6667 0.5031 1
Ga Ga3 1 0.0000 0.0000 0.0000 1
F F4 6 0.0990 0.8889 0.7779 1
F F5 6 0.1255 0.5465 0.7289 1
F F6 6 0.2236 0.7671 0.2819 1
] | 3.782 | 0.0 | 0.604 | 0.0 |
MP | Li10Ge(PS6)2 | data_[Li20Ge2P4S24]
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
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.5900]
_cell_length_b [8.8795]
_cell_length_c [12.9750]
_cell_angle_alpha [91.9842]
_cell_angle_beta [90.6426]
_cell_angle_gamma [90.2491]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li10Ge(PS6)2]
_chemical_formula_sum '[Li20 Ge2 P4 S24]'
_cell_volume [988.9962]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.2160 0.8179 0.7536 1
Li Li1 1 0.2215 0.2588 0.9194 1
Li Li2 1 0.2296 0.7570 0.2519 1
Li Li3 1 0.2296 0.2281 0.3661 1
Li Li4 1 0.2412 0.2118 0.6497 1
Li Li5 1 0.2442 0.7197 0.4849 1
Li Li6 1 0.2451 0.7611 0.0058 1
Li Li7 1 0.2598 0.2893 0.1576 1
Li Li8 1 0.4620 0.5161 0.7508 1
Li Li9 1 0.4964 0.9963 0.0507 1
Li Li10 1 0.5106 0.9648 0.5490 1
Li Li11 1 0.7342 0.2564 0.8573 1
Li Li12 1 0.7414 0.2629 0.1314 1
Li Li13 1 0.7438 0.7471 0.2820 1
Li Li14 1 0.7481 0.7611 0.0084 1
Li Li15 1 0.7541 0.2201 0.3515 1
Li Li16 1 0.7642 0.7283 0.6895 1
Li Li17 1 0.7834 0.2146 0.6255 1
Li Li18 1 0.9645 0.5171 0.4263 1
Li Li19 1 0.9887 0.5171 0.9517 1
Ge Ge20 1 0.5088 0.9908 0.8156 1
Ge Ge21 1 0.9969 0.4880 0.1831 1
P P22 1 0.0084 0.4832 0.6844 1
P P23 1 0.4878 0.0092 0.3105 1
P P24 1 0.4924 0.5156 0.9931 1
P P25 1 0.9926 0.9650 0.5018 1
S S26 1 0.0008 0.7092 0.1038 1
S S27 1 0.0031 0.2815 0.7605 1
S S28 1 0.0046 0.7939 0.3897 1
S S29 1 0.0069 0.2957 0.0655 1
S S30 1 0.1958 0.9476 0.5883 1
S S31 1 0.2012 0.4786 0.2916 1
S S32 1 0.2124 0.4863 0.6010 1
S S33 1 0.2849 0.9891 0.9055 1
S S34 1 0.2922 0.0312 0.2192 1
S S35 1 0.2957 0.5309 0.9013 1
S S36 1 0.4849 0.8005 0.3751 1
S S37 1 0.4869 0.3102 0.0594 1
S S38 1 0.4925 0.7927 0.7030 1
S S39 1 0.4955 0.6948 0.0972 1
S S40 1 0.4958 0.1788 0.4224 1
S S41 1 0.5175 0.2010 0.7215 1
S S42 1 0.6843 0.5303 0.8997 1
S S43 1 0.6859 0.0159 0.2214 1
S S44 1 0.7138 0.9990 0.9215 1
S S45 1 0.7793 0.4662 0.2732 1
S S46 1 0.8016 0.9458 0.5899 1
S S47 1 0.8150 0.4910 0.5896 1
S S48 1 0.9887 0.1764 0.4438 1
S S49 1 0.9931 0.6631 0.7876 1
] | 2.54 | 0.019 | 0.5092 | 0.0254 |
MP | GeBi4Te7 | data_[Ge1Bi4Te7]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Bi 2.0200 1.6000 1.0350
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.4127]
_cell_length_b [4.4127]
_cell_length_c [24.6714]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [GeBi4Te7]
_chemical_formula_sum '[Ge1 Bi4 Te7]'
_cell_volume [416.0371]
_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
[
Ge Ge0 1 0.0000 0.0000 0.0000 1
Bi Bi1 2 0.3333 0.6667 0.8472 1
Bi Bi2 2 0.3333 0.6667 0.5834 1
Te Te3 2 0.0000 0.0000 0.2233 1
Te Te4 2 0.3333 0.6667 0.3462 1
Te Te5 2 0.3333 0.6667 0.0676 1
Te Te6 1 0.0000 0.0000 0.5000 1
] | 0.572 | 0.008 | 0.2238 | 0.0128 |
MP | Eu2TlCl5 | data_[Eu8Tl4Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Tl 1.6200 1.9000 1.3325
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.9924]
_cell_length_b [7.9427]
_cell_length_c [12.7590]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3345]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Eu2TlCl5]
_chemical_formula_sum '[Eu8 Tl4 Cl20]'
_cell_volume [911.2750]
_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
[
Eu Eu0 4 0.0005 0.0233 0.6784 1
Eu Eu1 4 0.2466 0.5733 0.5065 1
Tl Tl2 4 0.4950 0.5203 0.8253 1
Cl Cl3 4 0.0417 0.1594 0.8999 1
Cl Cl4 4 0.2116 0.5497 0.0028 1
Cl Cl5 4 0.2118 0.1619 0.1833 1
Cl Cl6 4 0.2206 0.6943 0.2850 1
Cl Cl7 4 0.4641 0.1606 0.9127 1
] | 0.622 | 0.015 | 0.2361 | 0.021 |
MP | K3IO5 | data_[K6I2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [6.3195]
_cell_length_b [6.3195]
_cell_length_c [8.3367]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [K3IO5]
_chemical_formula_sum '[K6 I2 O10]'
_cell_volume [332.9355]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.0000 0.0000 1
K K1 2 0.0000 0.0000 0.5000 1
K K2 2 0.0000 0.5000 0.2184 1
I I3 2 0.0000 0.5000 0.7425 1
O O4 8 0.2057 0.2943 0.7886 1
O O5 2 0.0000 0.5000 0.5238 1
] | 1.498 | 0.0 | 0.3934 | 0.0 |
MP | Li2V2Cr(PO4)3 | data_[Li8V8Cr4P12O48]
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
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [14.8471]
_cell_length_b [8.9953]
_cell_length_c [8.4522]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.8096]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li2V2Cr(PO4)3]
_chemical_formula_sum '[Li8 V8 Cr4 P12 O48]'
_cell_volume [959.2824]
_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 0.2007 0.5453 0.8967 1
Li Li1 2 0.0000 0.1603 0.5000 1
Li Li2 2 0.0000 0.8583 0.0000 1
V V3 4 0.1001 0.2511 0.8985 1
V V4 4 0.1053 0.7499 0.3960 1
Cr Cr5 4 0.2493 0.2453 0.7455 1
P P6 4 0.1437 0.8945 0.8053 1
P P7 4 0.1545 0.0982 0.3161 1
P P8 2 0.0000 0.4599 0.5000 1
P P9 2 0.0000 0.5589 0.0000 1
O O10 4 0.0377 0.8550 0.7864 1
O O11 4 0.0490 0.1486 0.2919 1
O O12 4 0.0550 0.5565 0.4266 1
O O13 4 0.0655 0.4693 0.9426 1
O O14 4 0.0832 0.6715 0.1506 1
O O15 4 0.0867 0.3540 0.6522 1
O O16 4 0.1500 0.8308 0.6452 1
O O17 4 0.1655 0.0666 0.8169 1
O O18 4 0.1655 0.9228 0.3262 1
O O19 4 0.1713 0.1397 0.1574 1
O O20 4 0.2336 0.8301 0.0016 1
O O21 4 0.2436 0.1638 0.5086 1
] | 0.663 | 0.066 | 0.2458 | 0.0675 |
MP | RbCrI3 | data_[Rb8Cr8I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cr 1.6600 1.4000 0.9400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [14.0413]
_cell_length_b [8.1264]
_cell_length_c [14.4209]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.0463]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [RbCrI3]
_chemical_formula_sum '[Rb8 Cr8 I24]'
_cell_volume [1636.3442]
_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
[
Rb Rb0 4 0.1616 0.4530 0.6194 1
Rb Rb1 4 0.1661 0.4859 0.1178 1
Cr Cr2 4 0.0009 0.9662 0.7503 1
Cr Cr3 2 0.0000 0.0038 0.0000 1
Cr Cr4 2 0.0000 0.9327 0.5000 1
I I5 4 0.0764 0.1749 0.3918 1
I I6 4 0.0795 0.7615 0.8938 1
I I7 4 0.0825 0.2409 0.8963 1
I I8 4 0.0849 0.6966 0.3975 1
I I9 4 0.1665 0.9777 0.1642 1
I I10 4 0.1674 0.9505 0.6637 1
] | 0.168 | 0.064 | 0.0951 | 0.0659 |
MP | KH3CSN2O | data_[K4H12C4S4N8O4]
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
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.3170]
_cell_length_b [12.7734]
_cell_length_c [9.3170]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.6838]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KH3CSN2O]
_chemical_formula_sum '[K4 H12 C4 S4 N8 O4]'
_cell_volume [630.6677]
_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 0.2600 0.6685 0.4681 1
H H1 4 0.1053 0.7284 0.1968 1
H H2 4 0.1670 0.6852 0.1551 1
H H3 4 0.2850 0.0724 0.4672 1
C C4 4 0.2432 0.0476 0.2424 1
S S5 4 0.3593 0.1430 0.6810 1
N N6 4 0.0767 0.1816 0.6661 1
N N7 4 0.2061 0.0495 0.3667 1
O O8 4 0.2515 0.0424 0.1135 1
] | 0.605 | 0.54 | 0.232 | 0.311 |
MP | BaCa(GaO2)4 | data_[Ba2Ca2Ga8O16]
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
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [8.3363]
_cell_length_b [9.2934]
_cell_length_c [5.2394]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [BaCa(GaO2)4]
_chemical_formula_sum '[Ba2 Ca2 Ga8 O16]'
_cell_volume [405.9087]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.0054 1
Ca Ca1 2 0.0000 0.5000 0.4322 1
Ga Ga2 8 0.2087 0.3331 0.9605 1
O O3 8 0.2057 0.3344 0.6036 1
O O4 4 0.0000 0.3292 0.0886 1
O O5 4 0.1910 0.0000 0.5742 1
] | 3.068 | 0.0 | 0.5536 | 0.0 |
MP | LiFe2(PO4)2 | data_[Li2Fe4P4O16]
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 [Pc]
_cell_length_a [7.7931]
_cell_length_b [5.4590]
_cell_length_c [8.5328]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.4059]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [LiFe2(PO4)2]
_chemical_formula_sum '[Li2 Fe4 P4 O16]'
_cell_volume [351.5955]
_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 0.6408 0.1742 0.1126 1
Fe Fe1 2 0.0554 0.1543 0.4573 1
Fe Fe2 2 0.5020 0.3308 0.7300 1
P P3 2 0.2528 0.1727 0.1676 1
P P4 2 0.7515 0.3264 0.4873 1
O O5 2 0.0995 0.1865 0.0101 1
O O6 2 0.1901 0.2647 0.3156 1
O O7 2 0.2911 0.1099 0.6778 1
O O8 2 0.4171 0.3203 0.1544 1
O O9 2 0.6256 0.1777 0.5655 1
O O10 2 0.6735 0.4138 0.9430 1
O O11 2 0.7890 0.1868 0.3371 1
O O12 2 0.9424 0.3365 0.6007 1
] | 2.145 | 0.075 | 0.4707 | 0.0745 |
MP | KH4PbI3O2 | data_[K4H16Pb4I12O8]
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
Pb 2.3300 1.8000 1.1225
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [10.3935]
_cell_length_b [22.9098]
_cell_length_c [4.6287]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [KH4PbI3O2]
_chemical_formula_sum '[K4 H16 Pb4 I12 O8]'
_cell_volume [1102.1582]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.1388 0.2993 0.7497 1
H H1 4 0.0189 0.4963 0.0723 1
H H2 4 0.0300 0.6378 0.7506 1
H H3 4 0.0823 0.4068 0.2496 1
H H4 4 0.1451 0.5075 0.2533 1
Pb Pb5 4 0.0421 0.0949 0.2500 1
I I6 4 0.0833 0.7838 0.7499 1
I I7 4 0.1569 0.9515 0.2486 1
I I8 4 0.2483 0.1306 0.7489 1
O O9 4 0.0640 0.4858 0.2565 1
O O10 4 0.0641 0.3642 0.2491 1
] | 2.756 | 0.016 | 0.5282 | 0.0221 |
MP | Ca8Ti2Mn6O21 | data_[Ca32Ti8Mn24O84]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [11.0316]
_cell_length_b [11.0385]
_cell_length_c [15.5487]
_cell_angle_alpha [90.0970]
_cell_angle_beta [90.6610]
_cell_angle_gamma [91.6569]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca8Ti2Mn6O21]
_chemical_formula_sum '[Ca32 Ti8 Mn24 O84]'
_cell_volume [1892.4852]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0042 0.4852 0.3765 1
Ca Ca1 1 0.0205 0.9812 0.8827 1
Ca Ca2 1 0.0239 0.4702 0.8815 1
Ca Ca3 1 0.0327 0.4861 0.1331 1
Ca Ca4 1 0.0346 0.9922 0.6076 1
Ca Ca5 1 0.0385 0.4987 0.6104 1
Ca Ca6 1 0.0451 0.0012 0.1273 1
Ca Ca7 1 0.2172 0.7391 0.3782 1
Ca Ca8 1 0.2273 0.2428 0.3759 1
Ca Ca9 1 0.2289 0.2485 0.8761 1
Ca Ca10 1 0.2320 0.7504 0.8793 1
Ca Ca11 1 0.2429 0.7499 0.6176 1
Ca Ca12 1 0.2589 0.7502 0.1408 1
Ca Ca13 1 0.2677 0.2426 0.6119 1
Ca Ca14 1 0.2751 0.2596 0.1359 1
Ca Ca15 1 0.4556 0.0161 0.8758 1
Ca Ca16 1 0.4610 0.5200 0.8796 1
Ca Ca17 1 0.4656 0.4875 0.3718 1
Ca Ca18 1 0.4674 0.0261 0.3781 1
Ca Ca19 1 0.4805 0.0267 0.1429 1
Ca Ca20 1 0.4888 0.0127 0.6165 1
Ca Ca21 1 0.5006 0.5012 0.1392 1
Ca Ca22 1 0.5073 0.4776 0.6226 1
Ca Ca23 1 0.7349 0.2631 0.3736 1
Ca Ca24 1 0.7555 0.7739 0.6066 1
Ca Ca25 1 0.7609 0.2299 0.5936 1
Ca Ca26 1 0.7625 0.7198 0.1170 1
Ca Ca27 1 0.7644 0.7301 0.3794 1
Ca Ca28 1 0.7671 0.2628 0.1441 1
Ca Ca29 1 0.7747 0.7762 0.8786 1
Ca Ca30 1 0.7767 0.2712 0.8787 1
Ca Ca31 1 0.9832 0.0020 0.3797 1
Ti Ti32 1 0.0071 0.2377 0.0082 1
Ti Ti33 1 0.0090 0.2219 0.7406 1
Ti Ti34 1 0.0123 0.7377 0.0067 1
Ti Ti35 1 0.0130 0.7285 0.7468 1
Ti Ti36 1 0.7353 0.0575 0.7621 1
Ti Ti37 1 0.7447 0.5619 0.7573 1
Ti Ti38 1 0.7623 0.4885 0.9985 1
Ti Ti39 1 0.7624 0.9893 0.0162 1
Mn Mn40 1 0.0028 0.2429 0.4995 1
Mn Mn41 1 0.2464 0.9987 0.2547 1
Mn Mn42 1 0.2467 0.4969 0.2543 1
Mn Mn43 1 0.2497 0.9954 0.4966 1
Mn Mn44 1 0.2515 0.9926 0.7499 1
Mn Mn45 1 0.2549 0.4954 0.7503 1
Mn Mn46 1 0.2561 0.4961 0.5003 1
Mn Mn47 1 0.2561 0.5108 0.0041 1
Mn Mn48 1 0.2579 0.0107 0.0027 1
Mn Mn49 1 0.4900 0.2455 0.7531 1
Mn Mn50 1 0.4916 0.7530 0.5113 1
Mn Mn51 1 0.4919 0.7414 0.7422 1
Mn Mn52 1 0.4978 0.7376 0.2487 1
Mn Mn53 1 0.4992 0.7822 0.0108 1
Mn Mn54 1 0.4996 0.2797 0.0018 1
Mn Mn55 1 0.4998 0.2549 0.2559 1
Mn Mn56 1 0.5023 0.2489 0.4994 1
Mn Mn57 1 0.7364 0.0159 0.2505 1
Mn Mn58 1 0.7419 0.9896 0.4791 1
Mn Mn59 1 0.7497 0.5043 0.2583 1
Mn Mn60 1 0.7657 0.4877 0.5089 1
Mn Mn61 1 0.9934 0.7485 0.4987 1
Mn Mn62 1 0.9982 0.7358 0.2484 1
Mn Mn63 1 0.9982 0.2477 0.2525 1
O O64 1 0.0054 0.7237 0.6279 1
O O65 1 0.0114 0.2804 0.3742 1
O O66 1 0.0728 0.0765 0.7575 1
O O67 1 0.0732 0.5815 0.7608 1
O O68 1 0.0956 0.1006 0.2667 1
O O69 1 0.0990 0.0975 0.9919 1
O O70 1 0.1008 0.5998 0.9858 1
O O71 1 0.1012 0.6117 0.4843 1
O O72 1 0.1059 0.5937 0.2687 1
O O73 1 0.1085 0.1012 0.4817 1
O O74 1 0.1297 0.8567 0.2264 1
O O75 1 0.1350 0.3438 0.0190 1
O O76 1 0.1353 0.3395 0.7309 1
O O77 1 0.1405 0.8571 0.5131 1
O O78 1 0.1406 0.8424 0.0228 1
O O79 1 0.1435 0.3517 0.2267 1
O O80 1 0.1463 0.3587 0.5220 1
O O81 1 0.1480 0.8390 0.7392 1
O O82 1 0.2428 0.9636 0.8776 1
O O83 1 0.2448 0.4623 0.8767 1
O O84 1 0.2480 0.5403 0.1289 1
O O85 1 0.2483 0.4563 0.3761 1
O O86 1 0.2504 0.0267 0.6229 1
O O87 1 0.2547 0.5372 0.6251 1
O O88 1 0.2555 0.0409 0.1281 1
O O89 1 0.2592 0.9551 0.3750 1
O O90 1 0.3378 0.1452 0.7705 1
O O91 1 0.3426 0.6476 0.7759 1
O O92 1 0.3476 0.6439 0.2739 1
O O93 1 0.3532 0.1457 0.2694 1
O O94 1 0.3571 0.1418 0.4827 1
O O95 1 0.3701 0.1649 0.9645 1
O O96 1 0.3706 0.6690 0.9763 1
O O97 1 0.3742 0.6360 0.4734 1
O O98 1 0.3875 0.8889 0.5175 1
O O99 1 0.3917 0.3979 0.2387 1
O O100 1 0.3963 0.3846 0.5165 1
O O101 1 0.4019 0.4266 0.0165 1
O O102 1 0.4078 0.9292 0.0142 1
O O103 1 0.4097 0.8847 0.2386 1
O O104 1 0.4306 0.9064 0.7450 1
O O105 1 0.4340 0.4113 0.7526 1
O O106 1 0.5038 0.2363 0.1289 1
O O107 1 0.5078 0.2244 0.6254 1
O O108 1 0.5113 0.2821 0.3774 1
O O109 1 0.5457 0.6925 0.6201 1
O O110 1 0.5474 0.7189 0.1265 1
O O111 1 0.5929 0.1062 0.2715 1
O O112 1 0.6040 0.0964 0.4889 1
O O113 1 0.6042 0.6157 0.2940 1
O O114 1 0.6106 0.1362 0.8181 1
O O115 1 0.6161 0.6369 0.8124 1
O O116 1 0.6341 0.3917 0.9500 1
O O117 1 0.6373 0.8361 0.4833 1
O O118 1 0.6435 0.3593 0.5129 1
O O119 1 0.6440 0.8818 0.9669 1
O O120 1 0.6476 0.3605 0.2451 1
O O121 1 0.7005 0.9832 0.6607 1
O O122 1 0.7036 0.0057 0.1250 1
O O123 1 0.7109 0.5095 0.1073 1
O O124 1 0.7263 0.4972 0.6500 1
O O125 1 0.7756 0.9337 0.3508 1
O O126 1 0.7826 0.4807 0.3870 1
O O127 1 0.8161 0.1440 0.9913 1
O O128 1 0.8164 0.9709 0.8407 1
O O129 1 0.8197 0.4701 0.8364 1
O O130 1 0.8245 0.6458 0.9840 1
O O131 1 0.8249 0.2003 0.7415 1
O O132 1 0.8321 0.7077 0.7442 1
O O133 1 0.8351 0.6640 0.2497 1
O O134 1 0.8363 0.6462 0.5068 1
O O135 1 0.8454 0.1328 0.4733 1
O O136 1 0.8498 0.1538 0.2642 1
O O137 1 0.8877 0.8925 0.5199 1
O O138 1 0.8889 0.3870 0.0108 1
O O139 1 0.8917 0.4017 0.2289 1
O O140 1 0.8929 0.8928 0.0281 1
O O141 1 0.9009 0.3763 0.5299 1
O O142 1 0.9793 0.2082 0.1241 1
O O143 1 0.9840 0.7007 0.1230 1
O O144 1 0.9879 0.1958 0.6222 1
O O145 1 0.9899 0.7783 0.3689 1
O O146 1 0.9954 0.2574 0.8723 1
O O147 1 0.9965 0.7715 0.8759 1
] | 0.041 | 0.088 | 0.0323 | 0.0842 |
MP | Rb2AgAu3I8 | data_[Rb8Ag4Au12I32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ag 1.9300 1.6000 1.0867
Au 2.5400 1.3500 1.0700
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.7568]
_cell_length_b [7.6684]
_cell_length_c [21.9626]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.5441]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Rb2AgAu3I8]
_chemical_formula_sum '[Rb8 Ag4 Au12 I32]'
_cell_volume [2270.0081]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.2039 0.4695 0.0958 1
Ag Ag1 4 0.0000 0.0171 0.7500 1
Au Au2 8 0.0969 0.4989 0.8008 1
Au Au3 4 0.0000 0.0000 0.0000 1
I I4 8 0.0369 0.2277 0.3536 1
I I5 8 0.0497 0.2776 0.9372 1
I I6 8 0.1701 0.2352 0.7495 1
I I7 8 0.1897 0.0321 0.5603 1
] | 0.746 | 0.0 | 0.2645 | 0.0 |
MP | VN3O10 | data_[V4N12O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.6664]
_cell_length_b [13.6569]
_cell_length_c [5.9391]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.8967]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [VN3O10]
_chemical_formula_sum '[V4 N12 O40]'
_cell_volume [839.8265]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.2543 0.5166 0.9228 1
N N1 4 0.0750 0.6231 0.6886 1
N N2 4 0.2706 0.1404 0.6544 1
N N3 4 0.3463 0.6297 0.2645 1
O O4 4 0.0117 0.1691 0.9319 1
O O5 4 0.0629 0.5332 0.7604 1
O O6 4 0.1663 0.1061 0.5103 1
O O7 4 0.1925 0.6538 0.7661 1
O O8 4 0.2332 0.5934 0.2462 1
O O9 4 0.2743 0.2159 0.7588 1
O O10 4 0.3131 0.0192 0.2128 1
O O11 4 0.3667 0.0809 0.6661 1
O O12 4 0.3976 0.6028 0.0892 1
O O13 4 0.4047 0.6817 0.4175 1
] | 3.019 | 0.0 | 0.5497 | 0.0 |
MP | Li3LaO3 | data_[Li12La4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
La 1.1000 1.9500 1.1720
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [6.0728]
_cell_length_b [6.0728]
_cell_length_c [11.1592]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [Li3LaO3]
_chemical_formula_sum '[Li12 La4 O12]'
_cell_volume [356.4057]
_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 12 0.0585 0.3648 0.5576 1
La La1 2 0.0000 0.0000 0.2500 1
La La2 2 0.3333 0.6667 0.2500 1
O O3 12 0.0356 0.3326 0.3828 1
] | 3.872 | 0.096 | 0.6098 | 0.09 |
MP | CsRb2SiF7 | data_[Cs2Rb4Si2F14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Rb 0.8200 2.3500 1.6600
Si 1.9000 1.1000 0.5400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [8.2407]
_cell_length_b [8.2407]
_cell_length_c [5.9592]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [CsRb2SiF7]
_chemical_formula_sum '[Cs2 Rb4 Si2 F14]'
_cell_volume [404.6861]
_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 2 0.0000 0.0000 0.0000 1
Rb Rb1 4 0.1957 0.6957 0.5000 1
Si Si2 2 0.0000 0.5000 0.0000 1
F F3 8 0.1039 0.3961 0.2063 1
F F4 4 0.1473 0.6473 0.0000 1
F F5 2 0.0000 0.0000 0.5000 1
] | 5.493 | 0.003 | 0.6968 | 0.0058 |
MP | LiIO3 | data_[Li4I4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [9.4652]
_cell_length_b [5.9304]
_cell_length_c [5.4077]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [LiIO3]
_chemical_formula_sum '[Li4 I4 O12]'
_cell_volume [303.5488]
_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 0.0204 0.0845 0.9749 1
I I1 4 0.1826 0.5755 0.0216 1
O O2 4 0.0749 0.3570 0.1682 1
O O3 4 0.1267 0.8277 0.1901 1
O O4 4 0.1499 0.0239 0.6784 1
] | 3.655 | 0.002 | 0.5957 | 0.0042 |
MP | YLuCr2O8 | data_[Y2Lu2Cr4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Lu 1.2700 1.7500 1.0010
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [7.1554]
_cell_length_b [7.1554]
_cell_length_c [6.2593]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [YLuCr2O8]
_chemical_formula_sum '[Y2 Lu2 Cr4 O16]'
_cell_volume [320.4756]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 2 0.0000 0.0000 0.0000 1
Lu Lu1 2 0.0000 0.5000 0.2500 1
Cr Cr2 2 0.0000 0.0000 0.5000 1
Cr Cr3 2 0.0000 0.5000 0.7500 1
O O4 8 0.0000 0.1873 0.3260 1
O O5 8 0.0000 0.3172 0.9288 1
] | 0.27 | 0.01 | 0.1343 | 0.0152 |
MP | Na2ZrSi3O11 | data_[Na8Zr4Si12O44]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.4624]
_cell_length_b [12.8665]
_cell_length_c [10.4153]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1686]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na2ZrSi3O11]
_chemical_formula_sum '[Na8 Zr4 Si12 O44]'
_cell_volume [1000.0294]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0426 0.3197 0.5254 1
Zr Zr1 4 0.0000 0.0000 0.0000 1
Si Si2 8 0.2048 0.4015 0.2513 1
Si Si3 4 0.0000 0.1961 0.2500 1
O O4 8 0.0014 0.1342 0.3844 1
O O5 8 0.1794 0.2731 0.2566 1
O O6 8 0.1954 0.0663 0.8797 1
O O7 8 0.2003 0.0691 0.6134 1
O O8 4 0.0000 0.4521 0.2500 1
O O9 4 0.0000 0.5000 0.0000 1
O O10 4 0.2500 0.2500 0.0000 1
] | 0.49 | 0.273 | 0.2023 | 0.1953 |
MP | Ba3P3BrO10 | data_[Ba12P12Br4O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
P 2.1900 1.0000 0.5500
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.3492]
_cell_length_b [11.4618]
_cell_length_c [14.2266]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Ba3P3BrO10]
_chemical_formula_sum '[Ba12 P12 Br4 O40]'
_cell_volume [1198.3805]
_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 0.1200 0.2426 0.4061 1
Ba Ba1 4 0.1220 0.5063 0.6796 1
Ba Ba2 4 0.1400 0.7537 0.3886 1
P P3 4 0.0835 0.0032 0.2506 1
P P4 4 0.1146 0.4806 0.9745 1
P P5 4 0.1855 0.0107 0.0409 1
Br Br6 4 0.0247 0.2357 0.7095 1
O O7 4 0.0270 0.3902 0.2586 1
O O8 4 0.0384 0.6107 0.2345 1
O O9 4 0.0784 0.1088 0.9955 1
O O10 4 0.1084 0.9654 0.5146 1
O O11 4 0.1310 0.8874 0.0152 1
O O12 4 0.1598 0.6010 0.0155 1
O O13 4 0.1669 0.4627 0.8723 1
O O14 4 0.1773 0.3794 0.0378 1
O O15 4 0.1897 0.0297 0.1514 1
O O16 4 0.2372 0.9950 0.3223 1
] | 5.053 | 0.003 | 0.6758 | 0.0058 |
MP | CsCa(NO2)3 | data_[Cs3Ca3N9O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ca 1.0000 1.8000 1.1400
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [7.9114]
_cell_length_b [7.9114]
_cell_length_c [9.7542]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [CsCa(NO2)3]
_chemical_formula_sum '[Cs3 Ca3 N9 O18]'
_cell_volume [528.7223]
_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
[
Cs Cs0 3 0.0000 0.0000 0.9998 1
Ca Ca1 3 0.0000 0.0000 0.4676 1
N N2 9 0.1773 0.7955 0.3125 1
O O3 9 0.0111 0.7764 0.2847 1
O O4 9 0.1019 0.3623 0.4176 1
] | 2.618 | 0.089 | 0.5162 | 0.0849 |
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