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 | ReCl3 | data_[Re18Cl54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [10.4566]
_cell_length_b [10.4566]
_cell_length_c [21.5903]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [ReCl3]
_chemical_formula_sum '[Re18 Cl54]'
_cell_volume [2044.4238]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Re Re0 18 0.0781 0.1563 0.2772 1
Cl Cl1 18 0.0249 0.5124 0.3884 1
Cl Cl2 18 0.1033 0.2066 0.1746 1
Cl Cl3 18 0.1069 0.2138 0.3855 1
] | 0.967 | 0.0 | 0.3088 | 0.0 |
MP | SmZnAgP2 | data_[Sm1Zn1Ag1P2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Zn 1.6500 1.3500 0.8800
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.1520]
_cell_length_b [4.1520]
_cell_length_c [6.7294]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [SmZnAgP2]
_chemical_formula_sum '[Sm1 Zn1 Ag1 P2]'
_cell_volume [100.4683]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 1 0.3333 0.6667 0.0138 1
Zn Zn1 1 0.0000 0.0000 0.6277 1
Ag Ag2 1 0.6667 0.3333 0.3638 1
P P3 1 0.0000 0.0000 0.2430 1
P P4 1 0.6667 0.3333 0.7517 1
] | 0.387 | 0.045 | 0.1727 | 0.0501 |
MP | NbAlTc2 | data_[Nb2Al2Tc4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Al 1.6100 1.2500 0.6750
Tc 1.9000 1.3500 0.7417
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.5692]
_cell_length_b [10.8481]
_cell_length_c [15.3348]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [NbAlTc2]
_chemical_formula_sum '[Nb2 Al2 Tc4]'
_cell_volume [1591.8701]
_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
[
Nb Nb0 2 0.0000 0.5000 0.5000 1
Al Al1 2 0.0000 0.0000 0.0000 1
Tc Tc2 4 0.2344 0.5000 0.5000 1
] | 0.021 | 3.718 | 0.019 | 0.8652 |
MP | Li4V5Sn3O16 | data_[Li4V5Sn3O16]
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
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.1146]
_cell_length_b [6.1443]
_cell_length_c [9.7335]
_cell_angle_alpha [89.3561]
_cell_angle_beta [89.7025]
_cell_angle_gamma [60.2761]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4V5Sn3O16]
_chemical_formula_sum '[Li4 V5 Sn3 O16]'
_cell_volume [317.5502]
_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 0.3334 0.3315 0.6042 1
Li Li1 1 0.6721 0.6519 0.1091 1
Li Li2 1 0.9877 0.0251 0.0076 1
Li Li3 1 0.9950 0.0121 0.5003 1
V V4 1 0.1749 0.1657 0.2865 1
V V5 1 0.3342 0.3271 0.0140 1
V V6 1 0.6619 0.1688 0.2886 1
V V7 1 0.6717 0.6635 0.5098 1
V V8 1 0.8310 0.3378 0.7857 1
Sn Sn9 1 0.1702 0.6601 0.2858 1
Sn Sn10 1 0.3391 0.8300 0.7864 1
Sn Sn11 1 0.8312 0.8304 0.7867 1
O O12 1 0.0009 0.0006 0.6835 1
O O13 1 0.0067 0.0051 0.1902 1
O O14 1 0.0408 0.4694 0.1593 1
O O15 1 0.1583 0.1700 0.8982 1
O O16 1 0.1615 0.6758 0.9086 1
O O17 1 0.3229 0.3289 0.3987 1
O O18 1 0.3305 0.8419 0.4003 1
O O19 1 0.4624 0.0437 0.1674 1
O O20 1 0.4880 0.4673 0.1589 1
O O21 1 0.5195 0.9639 0.6538 1
O O22 1 0.5251 0.5157 0.6576 1
O O23 1 0.6664 0.6655 0.9030 1
O O24 1 0.6723 0.1679 0.8996 1
O O25 1 0.8305 0.8426 0.4001 1
O O26 1 0.8520 0.3207 0.3904 1
O O27 1 0.9596 0.5172 0.6579 1
] | 1.36 | 0.034 | 0.3737 | 0.0402 |
MP | Si2H2O3 | data_[Si40H40O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [18.6245]
_cell_length_b [8.7667]
_cell_length_c [14.3075]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.9752]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Si2H2O3]
_chemical_formula_sum '[Si40 H40 O60]'
_cell_volume [1959.7553]
_cell_formula_units_Z [20]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0024 0.2592 0.6239 1
Si Si1 4 0.0082 0.2970 0.8852 1
Si Si2 4 0.0991 0.3116 0.2038 1
Si Si3 4 0.1124 0.2795 0.4704 1
Si Si4 4 0.1553 0.0842 0.7306 1
Si Si5 4 0.1812 0.0759 0.9970 1
Si Si6 4 0.2987 0.4403 0.9961 1
Si Si7 4 0.3214 0.4245 0.2563 1
Si Si8 4 0.3850 0.2200 0.8019 1
Si Si9 4 0.3966 0.2324 0.5621 1
H H10 4 0.0015 0.2025 0.2910 1
H H11 4 0.0150 0.0769 0.1764 1
H H12 4 0.1701 0.4366 0.3739 1
H H13 4 0.2091 0.1568 0.2235 1
H H14 4 0.2617 0.1269 0.9182 1
H H15 4 0.2715 0.2663 0.0987 1
H H16 4 0.3283 0.0707 0.6331 1
H H17 4 0.3748 0.2600 0.9500 1
H H18 4 0.4679 0.0655 0.2156 1
H H19 4 0.4730 0.4640 0.3474 1
O O20 4 0.0069 0.1949 0.1778 1
O O21 4 0.0483 0.0857 0.6890 1
O O22 4 0.0951 0.1882 0.9400 1
O O23 4 0.1283 0.3492 0.3427 1
O O24 4 0.1426 0.1010 0.4686 1
O O25 4 0.1595 0.1290 0.2271 1
O O26 4 0.2025 0.0908 0.8830 1
O O27 4 0.3007 0.3704 0.1182 1
O O28 4 0.3428 0.3921 0.7525 1
O O29 4 0.3567 0.4043 0.5530 1
O O30 4 0.3760 0.1449 0.6725 1
O O31 4 0.3866 0.3064 0.0220 1
O O32 4 0.4380 0.3740 0.3372 1
O O33 4 0.4879 0.1717 0.2326 1
O O34 4 0.4968 0.2681 0.8551 1
] | 2.154 | 0.671 | 0.4717 | 0.3572 |
MP | LiMo(PO3)4 | data_[Li4Mo4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
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 [Pbcn]
_cell_length_a [13.0001]
_cell_length_b [8.3519]
_cell_length_c [9.6023]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [LiMo(PO3)4]
_chemical_formula_sum '[Li4 Mo4 P16 O48]'
_cell_volume [1042.5731]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0044 0.2500 1
Mo Mo1 4 0.0000 0.3707 0.7500 1
P P2 8 0.1370 0.1753 0.5039 1
P P3 8 0.1536 0.4651 0.0090 1
O O4 8 0.0645 0.1838 0.6285 1
O O5 8 0.0743 0.4581 0.1238 1
O O6 8 0.1026 0.0928 0.3760 1
O O7 8 0.1312 0.3694 0.8796 1
O O8 8 0.1776 0.3530 0.4669 1
O O9 8 0.2394 0.0953 0.5710 1
] | 4.4 | 0.005 | 0.6413 | 0.0088 |
MP | CuH7C3SN3O4 | data_[Cu4H28C12S4N12O16]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9853]
_cell_length_b [14.1101]
_cell_length_c [9.7970]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.8826]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH7C3SN3O4]
_chemical_formula_sum '[Cu4 H28 C12 S4 N12 O16]'
_cell_volume [956.4994]
_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 4 0.2415 0.7415 0.8062 1
H H1 4 0.1100 0.0428 0.9419 1
H H2 4 0.1160 0.1369 0.8267 1
H H3 4 0.2631 0.5749 0.4937 1
H H4 4 0.3132 0.5415 0.5484 1
H H5 4 0.4257 0.5475 0.3745 1
H H6 4 0.4459 0.1631 0.3546 1
H H7 4 0.4962 0.0123 0.7586 1
C C8 4 0.0386 0.1743 0.0117 1
C C9 4 0.4353 0.1390 0.5812 1
C C10 4 0.4834 0.6744 0.0403 1
S S11 4 0.0059 0.1515 0.1750 1
N N12 4 0.0917 0.1132 0.9212 1
N N13 4 0.2057 0.7400 0.1038 1
N N14 4 0.3069 0.7077 0.0126 1
O O15 4 0.0004 0.2362 0.4614 1
O O16 4 0.2920 0.0864 0.5703 1
O O17 4 0.4678 0.6617 0.7976 1
O O18 4 0.4750 0.0455 0.1863 1
] | 0.176 | 0.433 | 0.0985 | 0.2688 |
MP | ThP2H2CO8 | data_[Th4P8H8C4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [9.0738]
_cell_length_b [10.8195]
_cell_length_c [8.6370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [ThP2H2CO8]
_chemical_formula_sum '[Th4 P8 H8 C4 O32]'
_cell_volume [847.9260]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Th Th0 4 0.2341 0.6059 0.7116 1
P P1 4 0.1277 0.9144 0.5666 1
P P2 4 0.1626 0.4087 0.3557 1
H H3 4 0.1167 0.0175 0.8120 1
H H4 4 0.2414 0.5792 0.1970 1
C C5 4 0.2079 0.9921 0.7341 1
O O6 4 0.0076 0.4112 0.2819 1
O O7 4 0.0413 0.0843 0.0922 1
O O8 4 0.1389 0.3010 0.7716 1
O O9 4 0.1617 0.4784 0.5109 1
O O10 4 0.1703 0.9878 0.4200 1
O O11 4 0.1819 0.7791 0.5626 1
O O12 4 0.2158 0.2738 0.3723 1
O O13 4 0.2372 0.7820 0.2188 1
] | 1.986 | 0.729 | 0.4536 | 0.3761 |
MP | CdAsP | data_[Cd4As4P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
As 2.1800 1.1500 0.6600
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [I2_12_12_1]
_cell_length_a [4.6420]
_cell_length_b [7.8646]
_cell_length_c [8.1229]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [24]
_chemical_formula_structural [CdAsP]
_chemical_formula_sum '[Cd4 As4 P4]'
_cell_volume [296.5453]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.1394 0.0000 0.2500 1
As As1 4 0.2500 0.4357 0.5000 1
P P2 4 0.0000 0.2500 0.6763 1
] | 0.418 | 0.034 | 0.182 | 0.0402 |
MP | Ta2Pt3Se8 | data_[Ta4Pt6Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Pt 2.2800 1.3500 0.8050
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [11.2090]
_cell_length_b [15.4441]
_cell_length_c [3.6176]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Ta2Pt3Se8]
_chemical_formula_sum '[Ta4 Pt6 Se16]'
_cell_volume [626.2511]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 4 0.1946 0.1262 0.5000 1
Pt Pt1 4 0.1510 0.7245 0.0000 1
Pt Pt2 2 0.0000 0.0000 0.0000 1
Se Se3 4 0.0262 0.1586 0.0000 1
Se Se4 4 0.0740 0.6279 0.5000 1
Se Se5 4 0.2203 0.0028 0.0000 1
Se Se6 4 0.2270 0.2924 0.5000 1
] | 0.68 | 0.0 | 0.2497 | 0.0 |
MP | Mg2ZnHg | data_[Mg4Zn2Hg2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Zn 1.6500 1.3500 0.8800
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.8810]
_cell_length_b [11.9048]
_cell_length_c [16.8014]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Mg2ZnHg]
_chemical_formula_sum '[Mg4 Zn2 Hg2]'
_cell_volume [2376.4158]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.2488 0.0000 1
Zn Zn1 2 0.0000 0.0000 0.0000 1
Hg Hg2 2 0.0000 0.5000 0.0000 1
] | 0.249 | 1.169 | 0.1268 | 0.4962 |
MP | Rb2Hg(CN)4 | data_[Rb24Hg12C48N48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Hg 2.0000 1.5000 1.2450
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 [9.1690]
_cell_length_b [9.1690]
_cell_length_c [47.6458]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Rb2Hg(CN)4]
_chemical_formula_sum '[Rb24 Hg12 C48 N48]'
_cell_volume [3468.9529]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 18 0.0000 0.4363 0.2500 1
Rb Rb1 6 0.0000 0.0000 0.0000 1
Hg Hg2 12 0.0000 0.0000 0.1878 1
C C3 36 0.0770 0.4958 0.3696 1
C C4 12 0.0000 0.0000 0.1416 1
N N5 36 0.0602 0.4715 0.1219 1
N N6 12 0.0000 0.0000 0.1169 1
] | 5.761 | 0.248 | 0.7088 | 0.1824 |
MP | Cu3AsO7 | data_[Cu3As1O7]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2582]
_cell_length_b [5.3781]
_cell_length_c [5.6494]
_cell_angle_alpha [89.8385]
_cell_angle_beta [66.4201]
_cell_angle_gamma [89.7078]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cu3AsO7]
_chemical_formula_sum '[Cu3 As1 O7]'
_cell_volume [146.4201]
_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
[
Cu Cu0 1 0.3610 0.9450 0.3900 1
Cu Cu1 1 0.3644 0.4398 0.1307 1
Cu Cu2 1 0.3653 0.4410 0.6312 1
As As3 1 0.0006 0.9780 0.0004 1
O O4 1 0.0733 0.8092 0.2159 1
O O5 1 0.0851 0.8344 0.7057 1
O O6 1 0.1932 0.2624 0.9398 1
O O7 1 0.2066 0.2685 0.4434 1
O O8 1 0.5222 0.6268 0.3252 1
O O9 1 0.5392 0.5850 0.8155 1
O O10 1 0.6614 0.0857 0.1120 1
] | 0.156 | 0.055 | 0.0901 | 0.0585 |
MP | AlAgS2 | data_[Al3Ag3S6]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.5454]
_cell_length_b [3.5454]
_cell_length_c [20.7988]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [AlAgS2]
_chemical_formula_sum '[Al3 Ag3 S6]'
_cell_volume [226.4088]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 3 0.0000 0.0000 0.0010 1
Ag Ag1 3 0.0000 0.0000 0.8447 1
S S2 3 0.0000 0.0000 0.2676 1
S S3 3 0.0000 0.0000 0.7277 1
] | 1.635 | 0.085 | 0.4116 | 0.082 |
MP | LiV2F9 | data_[Li2V4F18]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0342]
_cell_length_b [8.4890]
_cell_length_c [8.9191]
_cell_angle_alpha [111.7725]
_cell_angle_beta [93.0593]
_cell_angle_gamma [100.2409]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiV2F9]
_chemical_formula_sum '[Li2 V4 F18]'
_cell_volume [345.3533]
_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 0.0410 0.3885 0.1350 1
V V1 2 0.3144 0.2560 0.7556 1
V V2 2 0.4071 0.7871 0.6651 1
F F3 2 0.0012 0.1145 0.6501 1
F F4 2 0.1002 0.6724 0.5366 1
F F5 2 0.2097 0.4598 0.7759 1
F F6 2 0.2142 0.2700 0.9560 1
F F7 2 0.2436 0.8031 0.8493 1
F F8 2 0.3312 0.6352 0.1635 1
F F9 2 0.3363 0.3100 0.2835 1
F F10 2 0.4261 0.2220 0.5303 1
F F11 2 0.4496 0.0268 0.7263 1
] | 1.915 | 0.043 | 0.4456 | 0.0483 |
MP | Na2Mo(H2O3)2 | data_[Na16Mo8H32O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mo 2.1600 1.4500 0.7750
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.2760]
_cell_length_b [11.3976]
_cell_length_c [14.4143]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Na2Mo(H2O3)2]
_chemical_formula_sum '[Na16 Mo8 H32 O48]'
_cell_volume [1359.6466]
_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 0.1771 0.0165 0.8379 1
Na Na1 8 0.1840 0.5215 0.5694 1
Mo Mo2 8 0.0291 0.2278 0.4543 1
H H3 8 0.0137 0.5838 0.8196 1
H H4 8 0.0195 0.5491 0.1633 1
H H5 8 0.1204 0.7492 0.6945 1
H H6 8 0.1227 0.7420 0.9019 1
O O7 8 0.0212 0.6975 0.9128 1
O O8 8 0.0243 0.5067 0.7882 1
O O9 8 0.0478 0.6921 0.6654 1
O O10 8 0.0669 0.1156 0.9741 1
O O11 8 0.1204 0.6206 0.0857 1
O O12 8 0.2192 0.1575 0.4330 1
] | 3.407 | 0.151 | 0.5787 | 0.1268 |
MP | LiCo(PO3)5 | data_[Li4Co4P20O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.0053]
_cell_length_b [13.6481]
_cell_length_c [10.2850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.7380]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiCo(PO3)5]
_chemical_formula_sum '[Li4 Co4 P20 O60]'
_cell_volume [1241.9396]
_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 0.0920 0.6052 0.7776 1
Co Co1 2 0.5000 0.0000 0.0000 1
Co Co2 2 0.5000 0.0000 0.5000 1
P P3 4 0.0036 0.7492 0.5214 1
P P4 4 0.1871 0.0826 0.5741 1
P P5 4 0.1926 0.0728 0.0856 1
P P6 4 0.4786 0.1421 0.7481 1
P P7 4 0.4790 0.1399 0.2502 1
O O8 4 0.0679 0.0414 0.6409 1
O O9 4 0.0750 0.7343 0.9015 1
O O10 4 0.0956 0.0111 0.1543 1
O O11 4 0.1040 0.1535 0.9892 1
O O12 4 0.1127 0.7369 0.6513 1
O O13 4 0.1201 0.1666 0.4667 1
O O14 4 0.2807 0.0145 0.5056 1
O O15 4 0.2906 0.0185 0.0028 1
O O16 4 0.3013 0.1425 0.1901 1
O O17 4 0.3030 0.1467 0.6823 1
O O18 4 0.4348 0.5758 0.8296 1
O O19 4 0.4403 0.5720 0.3281 1
O O20 4 0.4672 0.7484 0.2757 1
O O21 4 0.4980 0.1268 0.8954 1
O O22 4 0.4992 0.1236 0.3982 1
] | 0.015 | 0.045 | 0.0146 | 0.0501 |
MP | K3TmCl6 | data_[K12Tm4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Tm 1.2500 1.7500 1.0950
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.1677]
_cell_length_b [7.7784]
_cell_length_c [12.6172]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7401]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K3TmCl6]
_chemical_formula_sum '[K12 Tm4 Cl24]'
_cell_volume [1223.7894]
_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 0.0987 0.5324 0.8596 1
K K1 4 0.3149 0.0654 0.7654 1
K K2 4 0.3202 0.5655 0.6127 1
Tm Tm3 2 0.0000 0.0000 0.0000 1
Tm Tm4 2 0.5000 0.0000 0.5000 1
Cl Cl5 4 0.1003 0.7198 0.0962 1
Cl Cl6 4 0.1185 0.0023 0.8721 1
Cl Cl7 4 0.1367 0.1811 0.1522 1
Cl Cl8 4 0.3469 0.2066 0.5053 1
Cl Cl9 4 0.3490 0.7134 0.8930 1
Cl Cl10 4 0.5000 0.6404 0.1895 1
] | 5.068 | 0.0 | 0.6765 | 0.0 |
MP | Sr2CaTi3O9 | data_[Sr2Ca1Ti3O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.9283]
_cell_length_b [3.9283]
_cell_length_c [11.7846]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Sr2CaTi3O9]
_chemical_formula_sum '[Sr2 Ca1 Ti3 O9]'
_cell_volume [181.8507]
_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
[
Sr Sr0 2 0.5000 0.5000 0.3332 1
Ca Ca1 1 0.5000 0.5000 0.0000 1
Ti Ti2 2 0.0000 0.0000 0.1657 1
Ti Ti3 1 0.0000 0.0000 0.5000 1
O O4 4 0.0000 0.5000 0.1656 1
O O5 2 0.0000 0.0000 0.3332 1
O O6 2 0.0000 0.5000 0.5000 1
O O7 1 0.0000 0.0000 0.0000 1
] | 1.78 | 0.024 | 0.4297 | 0.0305 |
MP | MgH8C4(N3O2)2 | data_[Mg2H16C8N12O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4849]
_cell_length_b [7.3676]
_cell_length_c [9.8170]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.1781]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MgH8C4(N3O2)2]
_chemical_formula_sum '[Mg2 H16 C8 N12 O8]'
_cell_volume [534.4369]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.0000 0.0000 1
H H1 4 0.0140 0.7439 0.2887 1
H H2 4 0.1494 0.6892 0.9226 1
H H3 4 0.1686 0.1920 0.4243 1
H H4 4 0.2341 0.1404 0.8456 1
C C5 4 0.3523 0.0228 0.6284 1
C C6 4 0.4030 0.5382 0.6938 1
N N7 4 0.2544 0.5268 0.6340 1
N N8 4 0.2650 0.5004 0.0183 1
N N9 4 0.4274 0.0570 0.7538 1
O O10 4 0.0803 0.7049 0.3794 1
O O11 4 0.1249 0.1930 0.8755 1
] | 4.9 | 0.164 | 0.6681 | 0.1348 |
MP | LiBC | data_[Li2B2C2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [2.7491]
_cell_length_b [2.7491]
_cell_length_c [7.0197]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [LiBC]
_chemical_formula_sum '[Li2 B2 C2]'
_cell_volume [45.9432]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1
B B1 2 0.3333 0.6667 0.7500 1
C C2 2 0.3333 0.6667 0.2500 1
] | 0.847 | 0.0 | 0.2856 | 0.0 |
MP | Zn4P6N12O | data_[Zn8P12N24O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [8.0989]
_cell_length_b [8.0989]
_cell_length_c [8.0989]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [Zn4P6N12O]
_chemical_formula_sum '[Zn8 P12 N24 O2]'
_cell_volume [531.2190]
_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 8 0.1494 0.1494 0.1494 1
P P1 12 0.0000 0.2500 0.5000 1
N N2 24 0.0972 0.3620 0.6380 1
O O3 2 0.0000 0.0000 0.0000 1
] | 2.972 | 0.0 | 0.546 | 0.0 |
MP | CsSO4 | data_[Cs8S8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
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 [15.2925]
_cell_length_b [4.9634]
_cell_length_c [15.7985]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.0870]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsSO4]
_chemical_formula_sum '[Cs8 S8 O32]'
_cell_volume [1026.9221]
_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
[
Cs Cs0 4 0.1240 0.1415 0.7056 1
Cs Cs1 4 0.3755 0.7036 0.0428 1
S S2 4 0.1254 0.2020 0.9518 1
S S3 4 0.3746 0.7288 0.7918 1
O O4 4 0.0354 0.1193 0.8570 1
O O5 4 0.1069 0.0283 0.4837 1
O O6 4 0.1383 0.0318 0.0364 1
O O7 4 0.2187 0.2029 0.9469 1
O O8 4 0.2892 0.6252 0.8016 1
O O9 4 0.3398 0.5324 0.2245 1
O O10 4 0.4053 0.5154 0.7454 1
O O11 4 0.4624 0.6947 0.3899 1
] | 0.073 | 0.009 | 0.0506 | 0.014 |
MP | MgVFeMo3O14 | data_[Mg2V2Fe2Mo6O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [8.4256]
_cell_length_b [9.1123]
_cell_length_c [8.7359]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.5332]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [MgVFeMo3O14]
_chemical_formula_sum '[Mg2 V2 Fe2 Mo6 O28]'
_cell_volume [619.5060]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.2461 0.4959 0.4291 1
V V1 2 0.1156 0.1430 0.9088 1
Fe Fe2 2 0.2389 0.5007 0.0613 1
Mo Mo3 2 0.0451 0.1181 0.3571 1
Mo Mo4 2 0.3828 0.8592 0.5977 1
Mo Mo5 2 0.4499 0.8828 0.1400 1
O O6 2 0.0590 0.5891 0.8603 1
O O7 2 0.0993 0.5724 0.5505 1
O O8 2 0.0998 0.5732 0.1898 1
O O9 2 0.1131 0.3012 0.3927 1
O O10 2 0.1268 0.3089 0.0095 1
O O11 2 0.1907 0.1680 0.7634 1
O O12 2 0.2370 0.9909 0.4352 1
O O13 2 0.2652 0.0114 0.0636 1
O O14 2 0.2953 0.8293 0.7440 1
O O15 2 0.3744 0.6980 0.1006 1
O O16 2 0.3870 0.6894 0.5043 1
O O17 2 0.3993 0.4298 0.2945 1
O O18 2 0.4028 0.4307 0.9538 1
O O19 2 0.4471 0.4079 0.6423 1
] | 2.374 | 0.02 | 0.4937 | 0.0264 |
MP | KPr(MoO4)2 | data_[K4Pr4Mo8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pr 1.1300 1.8500 1.0600
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.9915]
_cell_length_b [10.7107]
_cell_length_c [7.9744]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.6062]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KPr(MoO4)2]
_chemical_formula_sum '[K4 Pr4 Mo8 O32]'
_cell_volume [701.9621]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.2004 0.7500 1
Pr Pr1 4 0.0000 0.2297 0.2500 1
Mo Mo2 8 0.1941 0.4978 0.7395 1
O O3 8 0.0247 0.3941 0.4758 1
O O4 8 0.1302 0.0759 0.1903 1
O O5 8 0.1905 0.4240 0.9361 1
O O6 8 0.2298 0.1553 0.6324 1
] | 3.344 | 0.011 | 0.5742 | 0.0164 |
MP | NaLa9(Ge3O13)2 | data_[Na1La9Ge6O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
La 1.1000 1.9500 1.1720
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [9.9809]
_cell_length_b [9.9809]
_cell_length_c [7.3183]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [NaLa9(Ge3O13)2]
_chemical_formula_sum '[Na1 La9 Ge6 O26]'
_cell_volume [631.3641]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.0000 0.0000 0.4941 1
La La1 3 0.4264 0.1014 0.2507 1
La La2 3 0.4352 0.3384 0.7489 1
La La3 1 0.0000 0.0000 0.0015 1
La La4 1 0.3333 0.6667 0.5006 1
La La5 1 0.3333 0.6667 0.9986 1
Ge Ge6 3 0.0396 0.3033 0.7473 1
Ge Ge7 3 0.0646 0.7062 0.2488 1
O O8 3 0.0114 0.5776 0.0582 1
O O9 3 0.0114 0.5807 0.4412 1
O O10 3 0.0610 0.8533 0.7598 1
O O11 3 0.1599 0.5086 0.7489 1
O O12 3 0.1817 0.1580 0.2425 1
O O13 3 0.1943 0.4659 0.2502 1
O O14 3 0.3269 0.0861 0.9407 1
O O15 3 0.3423 0.0919 0.5630 1
O O16 1 0.6667 0.3333 0.2505 1
O O17 1 0.6667 0.3333 0.7536 1
] | 3.808 | 0.0 | 0.6057 | 0.0 |
MP | FeH8N2F5 | data_[Fe4H32N8F20]
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
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.9212]
_cell_length_b [7.7881]
_cell_length_c [11.6909]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [FeH8N2F5]
_chemical_formula_sum '[Fe4 H32 N8 F20]'
_cell_volume [630.1721]
_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 0.0157 0.0606 0.6280 1
H H2 8 0.1042 0.0142 0.3935 1
H H3 4 0.0212 0.7500 0.2895 1
H H4 4 0.0975 0.7500 0.4347 1
H H5 4 0.1545 0.2500 0.5992 1
H H6 4 0.1630 0.2500 0.8175 1
N N7 4 0.0119 0.2500 0.6244 1
N N8 4 0.0786 0.7500 0.7119 1
F F9 8 0.1041 0.5600 0.1421 1
F F10 8 0.2395 0.0738 0.4293 1
F F11 4 0.0988 0.2500 0.0141 1
] | 1.395 | 0.986 | 0.3788 | 0.4505 |
MP | Li5SbS4 | data_[Li40Sb8S32]
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 [Pbca]
_cell_length_a [11.2912]
_cell_length_b [11.7856]
_cell_length_c [11.9208]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Li5SbS4]
_chemical_formula_sum '[Li40 Sb8 S32]'
_cell_volume [1586.3414]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1121 0.1326 0.8512 1
Li Li1 8 0.1218 0.5966 0.1469 1
Li Li2 8 0.1335 0.6542 0.9069 1
Li Li3 8 0.1424 0.6386 0.6328 1
Li Li4 8 0.1491 0.1037 0.4004 1
Sb Sb5 8 0.0830 0.1454 0.1451 1
S S6 8 0.0031 0.7328 0.0427 1
S S7 8 0.0295 0.5298 0.7740 1
S S8 8 0.2150 0.0320 0.0152 1
S S9 8 0.2459 0.7267 0.2609 1
] | 1.68 | 0.056 | 0.4174 | 0.0594 |
MP | Fe4O5F3 | data_[Fe8O10F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.6125]
_cell_length_b [4.6929]
_cell_length_c [10.3174]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.2971]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Fe4O5F3]
_chemical_formula_sum '[Fe8 O10 F6]'
_cell_volume [270.5875]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.2460 0.2726 0.7640 1
Fe Fe1 2 0.4921 0.2278 0.4869 1
Fe Fe2 2 0.7603 0.2011 0.2437 1
Fe Fe3 2 0.9999 0.2569 0.0039 1
O O4 2 0.0242 0.4325 0.1693 1
O O5 2 0.2621 0.4560 0.9356 1
O O6 2 0.4769 0.0460 0.3197 1
O O7 2 0.7365 0.0503 0.0673 1
O O8 2 0.9825 0.0682 0.8389 1
F F9 2 0.2311 0.0624 0.5826 1
F F10 2 0.5269 0.4460 0.6719 1
F F11 2 0.7616 0.4445 0.4162 1
] | 0.043 | 0.086 | 0.0335 | 0.0827 |
MP | KEr(PO3)4 | data_[K8Er8P32O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Er 1.2400 1.7500 1.0300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [10.4133]
_cell_length_b [11.8931]
_cell_length_c [17.4393]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [KEr(PO3)4]
_chemical_formula_sum '[K8 Er8 P32 O96]'
_cell_volume [2159.7958]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.1040 0.1322 0.3681 1
Er Er1 8 0.2157 0.1869 0.6423 1
P P2 8 0.0495 0.2699 0.9852 1
P P3 8 0.1140 0.1502 0.8421 1
P P4 8 0.1985 0.4813 0.6942 1
P P5 4 0.0000 0.3668 0.2500 1
P P6 4 0.1487 0.5000 0.0000 1
O O7 8 0.0192 0.1011 0.6523 1
O O8 8 0.0477 0.4052 0.9750 1
O O9 8 0.0634 0.4495 0.3122 1
O O10 8 0.0852 0.2277 0.5259 1
O O11 8 0.0978 0.2973 0.2082 1
O O12 8 0.1201 0.2394 0.0573 1
O O13 8 0.1388 0.2363 0.9123 1
O O14 8 0.1573 0.2100 0.7714 1
O O15 8 0.1762 0.3700 0.6569 1
O O16 8 0.2131 0.0516 0.8657 1
O O17 8 0.2261 0.4628 0.0683 1
O O18 8 0.2489 0.0081 0.2738 1
] | 5.567 | 0.006 | 0.7001 | 0.0101 |
MP | HgN3 | data_[Hg4N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.6415]
_cell_length_b [12.8316]
_cell_length_c [6.3826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.7342]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [HgN3]
_chemical_formula_sum '[Hg4 N12]'
_cell_volume [278.9217]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 4 0.0904 0.0355 0.7051 1
N N1 4 0.2455 0.0982 0.0508 1
N N2 4 0.3735 0.1862 0.0885 1
N N3 4 0.4970 0.7308 0.8653 1
] | 2.159 | 0.565 | 0.4722 | 0.3203 |
MP | K3Mo2Br9 | data_[K6Mo4Br18]
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
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [7.6184]
_cell_length_b [7.6184]
_cell_length_c [18.5597]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [K3Mo2Br9]
_chemical_formula_sum '[K6 Mo4 Br18]'
_cell_volume [932.8786]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.3333 0.6667 0.9456 1
K K1 2 0.0000 0.0000 0.2500 1
Mo Mo2 4 0.3333 0.6667 0.1734 1
Br Br3 12 0.1214 0.3515 0.0934 1
Br Br4 6 0.0045 0.5547 0.2500 1
] | 0.982 | 0.002 | 0.3116 | 0.0042 |
MP | Cr(PO4)2 | data_[Cr4P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [P2_1/c]
_cell_length_a [4.7761]
_cell_length_b [8.9466]
_cell_length_c [14.3476]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.9384]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cr(PO4)2]
_chemical_formula_sum '[Cr4 P8 O32]'
_cell_volume [611.6227]
_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
[
Cr Cr0 4 0.3618 0.0671 0.1557 1
P P1 4 0.1340 0.7218 0.9278 1
P P2 4 0.1513 0.1001 0.7347 1
O O3 4 0.0019 0.5812 0.8686 1
O O4 4 0.0480 0.5453 0.6936 1
O O5 4 0.1027 0.1640 0.0628 1
O O6 4 0.2263 0.2357 0.2494 1
O O7 4 0.2613 0.6660 0.0211 1
O O8 4 0.3649 0.7183 0.3672 1
O O9 4 0.4120 0.5027 0.2344 1
O O10 4 0.4742 0.5534 0.5859 1
] | 0.339 | 0.152 | 0.1576 | 0.1274 |
MP | KDyH2C2SO9 | data_[K4Dy4H8C8S4O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Dy 1.2200 1.7500 1.1310
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.5971]
_cell_length_b [8.6515]
_cell_length_c [14.8812]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.0502]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KDyH2C2SO9]
_chemical_formula_sum '[K4 Dy4 H8 C8 S4 O36]'
_cell_volume [787.2188]
_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 0.0367 0.6551 0.3042 1
Dy Dy1 4 0.3346 0.7386 0.5889 1
H H2 4 0.0348 0.5447 0.9267 1
H H3 4 0.2667 0.5311 0.9219 1
C C4 4 0.3684 0.0292 0.7321 1
C C5 4 0.4121 0.5338 0.7802 1
S S6 4 0.2566 0.1629 0.0223 1
O O7 4 0.0447 0.2293 0.9557 1
O O8 4 0.1799 0.5937 0.9505 1
O O9 4 0.2212 0.5566 0.1732 1
O O10 4 0.2525 0.5087 0.5061 1
O O11 4 0.2675 0.6233 0.7251 1
O O12 4 0.2902 0.1953 0.1240 1
O O13 4 0.3506 0.1073 0.8006 1
O O14 4 0.3919 0.0557 0.3446 1
O O15 4 0.4365 0.2329 0.9983 1
] | 3.056 | 0.035 | 0.5526 | 0.0411 |
MP | CdH12C4Br3N | data_[Cd6H72C24Br18N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_1]
_cell_length_a [9.5505]
_cell_length_b [9.5505]
_cell_length_c [21.5654]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [169]
_chemical_formula_structural [CdH12C4Br3N]
_chemical_formula_sum '[Cd6 H72 C24 Br18 N6]'
_cell_volume [1703.4778]
_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
[
Cd Cd0 6 0.0042 0.0220 0.1668 1
H H1 6 0.0775 0.5480 0.4572 1
H H2 6 0.0782 0.5366 0.3744 1
H H3 6 0.0884 0.5416 0.7514 1
H H4 6 0.1264 0.4086 0.4200 1
H H5 6 0.1312 0.6159 0.1344 1
H H6 6 0.1504 0.6304 0.0224 1
H H7 6 0.1664 0.4271 0.7128 1
H H8 6 0.1708 0.4393 0.7957 1
H H9 6 0.2102 0.4796 0.1380 1
H H10 6 0.2163 0.4832 0.0260 1
H H11 6 0.3072 0.6671 0.1803 1
H H12 6 0.3292 0.6641 0.3186 1
C C13 6 0.1350 0.5272 0.4171 1
C C14 6 0.1799 0.5042 0.7526 1
C C15 6 0.2407 0.6064 0.1381 1
C C16 6 0.2547 0.6121 0.0248 1
Br Br17 6 0.0791 0.2426 0.5855 1
Br Br18 6 0.0821 0.2755 0.2553 1
Br Br19 6 0.1303 0.2702 0.9099 1
N N20 6 0.3099 0.6562 0.4165 1
] | 3.432 | 0.089 | 0.5804 | 0.0849 |
MP | SiO2 | data_[Si64O128]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [8.5819]
_cell_length_b [19.3016]
_cell_length_c [23.4699]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si64 O128]'
_cell_volume [3887.6633]
_cell_formula_units_Z [64]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1836 0.1016 0.5261 1
Si Si1 16 0.1838 0.0263 0.0828 1
Si Si2 16 0.1871 0.1068 0.3145 1
Si Si3 8 0.1835 0.2500 0.9962 1
Si Si4 8 0.1842 0.2500 0.1336 1
O O5 16 0.2145 0.0734 0.4614 1
O O6 16 0.2163 0.4442 0.9284 1
O O7 16 0.2325 0.1823 0.3398 1
O O8 16 0.2330 0.0458 0.1475 1
O O9 16 0.2343 0.1821 0.5312 1
O O10 8 0.0000 0.0431 0.0727 1
O O11 8 0.0000 0.0939 0.5410 1
O O12 8 0.0000 0.0977 0.3156 1
O O13 8 0.2060 0.2500 0.0650 1
O O14 8 0.2500 0.0992 0.2500 1
O O15 4 0.0000 0.2500 0.1501 1
O O16 4 0.0000 0.2500 0.9800 1
] | 5.592 | 0.018 | 0.7013 | 0.0243 |
MP | Li6La3(SbO6)2 | data_[Li48La24Sb16O96]
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
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3]
_cell_length_a [13.0641]
_cell_length_b [13.0641]
_cell_length_c [13.0641]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [206]
_chemical_formula_structural [Li6La3(SbO6)2]
_chemical_formula_sum '[Li48 La24 Sb16 O96]'
_cell_volume [2229.6715]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 48 0.0696 0.1089 0.8215 1
La La1 24 0.0000 0.2500 0.1303 1
Sb Sb2 8 0.0000 0.0000 0.0000 1
Sb Sb3 8 0.2500 0.2500 0.2500 1
O O4 48 0.0300 0.0447 0.6459 1
O O5 48 0.0999 0.1874 0.2820 1
] | 0.193 | 0.088 | 0.1054 | 0.0842 |
MP | Li4Ni8O9F7 | data_[Li4Ni8O9F7]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.6310]
_cell_length_b [5.9114]
_cell_length_c [10.3571]
_cell_angle_alpha [74.3331]
_cell_angle_beta [74.2745]
_cell_angle_gamma [61.9488]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Ni8O9F7]
_chemical_formula_sum '[Li4 Ni8 O9 F7]'
_cell_volume [288.7151]
_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 0.2019 0.1406 0.9497 1
Li Li1 1 0.2928 0.3637 0.5503 1
Li Li2 1 0.6971 0.6441 0.4499 1
Li Li3 1 0.8186 0.8444 0.0550 1
Ni Ni4 1 0.2448 0.2619 0.2441 1
Ni Ni5 1 0.2481 0.7510 0.7500 1
Ni Ni6 1 0.2503 0.7440 0.2474 1
Ni Ni7 1 0.4929 0.5053 0.0028 1
Ni Ni8 1 0.7470 0.2517 0.7505 1
Ni Ni9 1 0.7485 0.7507 0.7501 1
Ni Ni10 1 0.7508 0.2494 0.2488 1
Ni Ni11 1 0.9974 0.0022 0.4991 1
O O12 1 0.0913 0.6782 0.6354 1
O O13 1 0.1167 0.1015 0.1560 1
O O14 1 0.1477 0.6285 0.1314 1
O O15 1 0.3853 0.3938 0.3430 1
O O16 1 0.4044 0.8273 0.8634 1
O O17 1 0.5950 0.1710 0.1370 1
O O18 1 0.6109 0.6180 0.6545 1
O O19 1 0.8855 0.8849 0.8452 1
O O20 1 0.9074 0.3256 0.3615 1
F F21 1 0.1127 0.1447 0.6183 1
F F22 1 0.3698 0.8547 0.3741 1
F F23 1 0.3807 0.3615 0.8790 1
F F24 1 0.6219 0.1422 0.6191 1
F F25 1 0.6328 0.6294 0.1239 1
F F26 1 0.8700 0.3655 0.8805 1
F F27 1 0.8777 0.8641 0.3799 1
] | 0.11 | 0.068 | 0.0692 | 0.069 |
MP | Tm2TeO6 | data_[Tm4Te2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [4.9459]
_cell_length_b [4.9459]
_cell_length_c [9.9638]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Tm2TeO6]
_chemical_formula_sum '[Tm4 Te2 O12]'
_cell_volume [243.7320]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 4 0.0000 0.0000 0.1655 1
Te Te1 2 0.0000 0.0000 0.5000 1
O O2 8 0.1843 0.8157 0.3521 1
O O3 4 0.2191 0.7809 0.0000 1
] | 2.677 | 0.052 | 0.5214 | 0.056 |
MP | Nb10Pb14O39 | data_[Nb20Pb28O78]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [7.6492]
_cell_length_b [7.6221]
_cell_length_c [33.0043]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Nb10Pb14O39]
_chemical_formula_sum '[Nb20 Pb28 O78]'
_cell_volume [1924.2664]
_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
[
Nb Nb0 4 0.0000 0.2478 0.4171 1
Nb Nb1 4 0.2456 0.0000 0.6651 1
Nb Nb2 4 0.2489 0.0000 0.9995 1
Nb Nb3 4 0.2529 0.0000 0.3347 1
Nb Nb4 4 0.5000 0.2496 0.0827 1
Pb Pb5 4 0.0000 0.2472 0.0842 1
Pb Pb6 4 0.0000 0.2489 0.2553 1
Pb Pb7 4 0.2359 0.0000 0.1704 1
Pb Pb8 4 0.2529 0.0000 0.5019 1
Pb Pb9 4 0.2577 0.0000 0.8303 1
Pb Pb10 4 0.5000 0.2493 0.4169 1
Pb Pb11 4 0.5000 0.2497 0.2451 1
O O12 8 0.1849 0.1900 0.9604 1
O O13 8 0.1872 0.1898 0.3794 1
O O14 8 0.2043 0.1899 0.7021 1
O O15 8 0.2954 0.1892 0.2974 1
O O16 8 0.3098 0.1916 0.6204 1
O O17 8 0.3164 0.1885 0.0406 1
O O18 2 0.0000 0.0000 0.0230 1
O O19 2 0.0000 0.0000 0.1256 1
O O20 2 0.0000 0.0000 0.2199 1
O O21 2 0.0000 0.0000 0.3192 1
O O22 2 0.0000 0.0000 0.4408 1
O O23 2 0.0000 0.0000 0.6394 1
O O24 2 0.0000 0.0000 0.9007 1
O O25 2 0.5000 0.0000 0.1006 1
O O26 2 0.5000 0.0000 0.3603 1
O O27 2 0.5000 0.0000 0.4657 1
O O28 2 0.5000 0.0000 0.5593 1
O O29 2 0.5000 0.0000 0.6799 1
O O30 2 0.5000 0.0000 0.7784 1
O O31 2 0.5000 0.0000 0.8693 1
O O32 2 0.5000 0.0000 0.9789 1
] | 1.752 | 0.0 | 0.4263 | 0.0 |
MP | NaLaMgWO6 | data_[Na2La2Mg2W2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
La 1.1000 1.9500 1.1720
Mg 1.3100 1.5000 0.8600
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [5.6035]
_cell_length_b [5.6035]
_cell_length_c [8.0198]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [NaLaMgWO6]
_chemical_formula_sum '[Na2 La2 Mg2 W2 O12]'
_cell_volume [251.8182]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.0000 0.5000 1
La La1 2 0.0000 0.0000 0.0000 1
Mg Mg2 2 0.0000 0.5000 0.2552 1
W W3 2 0.0000 0.5000 0.7431 1
O O4 8 0.2435 0.2565 0.7704 1
O O5 2 0.0000 0.5000 0.5099 1
O O6 2 0.0000 0.5000 0.9965 1
] | 3.153 | 0.028 | 0.5601 | 0.0345 |
MP | BaLaCl5 | data_[Ba8La8Cl40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
La 1.1000 1.9500 1.1720
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [15.5325]
_cell_length_b [7.2844]
_cell_length_c [14.6453]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaLaCl5]
_chemical_formula_sum '[Ba8 La8 Cl40]'
_cell_volume [1657.0356]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0947 0.2500 0.8148 1
Ba Ba1 4 0.1020 0.7500 0.5199 1
La La2 4 0.1042 0.2500 0.2150 1
La La3 4 0.2204 0.7500 0.0348 1
Cl Cl4 8 0.0252 0.5120 0.3278 1
Cl Cl5 8 0.0782 0.5176 0.0775 1
Cl Cl6 8 0.2238 0.5130 0.6717 1
Cl Cl7 8 0.2460 0.5242 0.4066 1
Cl Cl8 4 0.0731 0.7500 0.8384 1
Cl Cl9 4 0.0964 0.2500 0.5165 1
] | 3.409 | 0.088 | 0.5788 | 0.0842 |
MP | Li2MnPO4F | data_[Li8Mn4P4O16F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.4027]
_cell_length_b [7.6808]
_cell_length_c [7.9935]
_cell_angle_alpha [89.7653]
_cell_angle_beta [88.3231]
_cell_angle_gamma [62.7084]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2MnPO4F]
_chemical_formula_sum '[Li8 Mn4 P4 O16 F4]'
_cell_volume [403.7064]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0643 0.1622 0.3300 1
Li Li1 1 0.2497 0.5040 0.7461 1
Li Li2 1 0.3880 0.8252 0.1796 1
Li Li3 1 0.5836 0.1440 0.8252 1
Li Li4 1 0.6756 0.4160 0.0580 1
Li Li5 1 0.7188 0.8337 0.1518 1
Li Li6 1 0.8257 0.5952 0.4467 1
Li Li7 1 0.9148 0.8614 0.6747 1
Mn Mn8 1 0.0158 0.9925 0.9904 1
Mn Mn9 1 0.0186 0.4832 0.0031 1
Mn Mn10 1 0.4816 0.0160 0.5072 1
Mn Mn11 1 0.5070 0.4925 0.4917 1
P P12 1 0.0279 0.7692 0.3568 1
P P13 1 0.4763 0.2321 0.1444 1
P P14 1 0.5192 0.7635 0.8494 1
P P15 1 0.9819 0.2398 0.6513 1
O O16 1 0.0234 0.3860 0.7550 1
O O17 1 0.1155 0.8805 0.2453 1
O O18 1 0.1695 0.6532 0.4991 1
O O19 1 0.1766 0.0839 0.5608 1
O O20 1 0.3222 0.9159 0.9407 1
O O21 1 0.3424 0.3338 0.9922 1
O O22 1 0.3892 0.1194 0.2547 1
O O23 1 0.4865 0.6094 0.7509 1
O O24 1 0.5131 0.3848 0.2427 1
O O25 1 0.6165 0.8685 0.7376 1
O O26 1 0.6661 0.6622 0.0012 1
O O27 1 0.6853 0.0786 0.0612 1
O O28 1 0.8193 0.9108 0.4419 1
O O29 1 0.8374 0.3520 0.5047 1
O O30 1 0.8807 0.1367 0.7622 1
O O31 1 0.9768 0.6314 0.2438 1
F F32 1 0.0386 0.7279 0.8742 1
F F33 1 0.4580 0.2750 0.6278 1
F F34 1 0.5558 0.7312 0.3719 1
F F35 1 0.9468 0.2707 0.1190 1
] | 3.874 | 0.07 | 0.6099 | 0.0706 |
MP | CeSe2 | data_[Ce24Se48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [18.1181]
_cell_length_b [18.1181]
_cell_length_c [18.1181]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [CeSe2]
_chemical_formula_sum '[Ce24 Se48]'
_cell_volume [5947.5262]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 24 0.1374 0.3626 0.2500 1
Se Se1 24 0.0000 0.3506 0.1882 1
Se Se2 24 0.1504 0.2500 0.3496 1
] | 0.952 | 0.534 | 0.306 | 0.3088 |
MP | Ru4C12N2O13 | data_[Ru16C48N8O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ru 2.2000 1.3000 0.6610
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.8623]
_cell_length_b [14.0688]
_cell_length_c [16.6751]
_cell_angle_alpha [97.9891]
_cell_angle_beta [97.2144]
_cell_angle_gamma [107.7521]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ru4C12N2O13]
_chemical_formula_sum '[Ru16 C48 N8 O52]'
_cell_volume [2147.2590]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ru Ru0 2 0.0496 0.6169 0.2411 1
Ru Ru1 2 0.1776 0.3731 0.8804 1
Ru Ru2 2 0.1819 0.4591 0.6708 1
Ru Ru3 2 0.1972 0.2755 0.7213 1
Ru Ru4 2 0.2115 0.1436 0.2609 1
Ru Ru5 2 0.4250 0.2076 0.1598 1
Ru Ru6 2 0.4562 0.1632 0.3835 1
Ru Ru7 2 0.4695 0.0428 0.2322 1
C C8 2 0.0448 0.4839 0.1850 1
C C9 2 0.0649 0.1205 0.1662 1
C C10 2 0.0720 0.2683 0.9353 1
C C11 2 0.0884 0.0827 0.3335 1
C C12 2 0.1012 0.4173 0.5544 1
C C13 2 0.1588 0.5890 0.6783 1
C C14 2 0.1722 0.4797 0.9625 1
C C15 2 0.1791 0.6148 0.3365 1
C C16 2 0.1801 0.2116 0.6096 1
C C17 2 0.1891 0.6888 0.1811 1
C C18 2 0.1931 0.1610 0.7726 1
C C19 2 0.2021 0.2787 0.2993 1
C C20 2 0.3206 0.9048 0.7554 1
C C21 2 0.3222 0.1406 0.0502 1
C C22 2 0.3478 0.8127 0.5674 1
C C23 2 0.3621 0.3731 0.9296 1
C C24 2 0.3744 0.5053 0.6509 1
C C25 2 0.3765 0.0639 0.4493 1
C C26 2 0.3917 0.7527 0.8746 1
C C27 2 0.3921 0.3322 0.1502 1
C C28 2 0.4079 0.3277 0.7393 1
C C29 2 0.4346 0.2718 0.4568 1
C C30 2 0.4487 0.9681 0.1235 1
C C31 2 0.4769 0.9392 0.2946 1
N N32 2 0.0230 0.7496 0.2957 1
N N33 2 0.1868 0.4226 0.7785 1
N N34 2 0.2486 0.0099 0.2219 1
N N35 2 0.4489 0.1931 0.2739 1
O O36 2 0.0023 0.2071 0.9667 1
O O37 2 0.0093 0.0427 0.3736 1
O O38 2 0.0261 0.8962 0.8899 1
O O39 2 0.0446 0.4061 0.1515 1
O O40 2 0.0518 0.3890 0.4852 1
O O41 2 0.1182 0.8262 0.3324 1
O O42 2 0.1481 0.6695 0.6859 1
O O43 2 0.1570 0.9271 0.1970 1
O O44 2 0.1634 0.1689 0.5426 1
O O45 2 0.1732 0.5470 0.0117 1
O O46 2 0.1913 0.3573 0.3212 1
O O47 2 0.1961 0.8753 0.7483 1
O O48 2 0.1964 0.0913 0.8016 1
O O49 2 0.2283 0.7952 0.5370 1
O O50 2 0.2581 0.0951 0.9862 1
O O51 2 0.2598 0.6165 0.3940 1
O O52 2 0.2773 0.7346 0.1486 1
O O53 2 0.2804 0.7257 0.8953 1
O O54 2 0.3243 0.0017 0.4855 1
O O55 2 0.3743 0.4092 0.1449 1
O O56 2 0.4228 0.3392 0.5009 1
O O57 2 0.4341 0.9191 0.0591 1
O O58 2 0.4672 0.6392 0.2504 1
O O59 2 0.4751 0.3734 0.9598 1
O O60 2 0.4810 0.8736 0.3291 1
O O61 2 0.4923 0.5361 0.6396 1
] | 1.579 | 0.233 | 0.4043 | 0.1743 |
MP | Lu3B5O12 | data_[Lu12B20O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmna]
_cell_length_a [12.7851]
_cell_length_b [4.5871]
_cell_length_c [12.4915]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [53]
_chemical_formula_structural [Lu3B5O12]
_chemical_formula_sum '[Lu12 B20 O48]'
_cell_volume [732.5735]
_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
[
Lu Lu0 8 0.1354 0.0037 0.1934 1
Lu Lu1 4 0.1319 0.0000 0.5000 1
B B2 8 0.2019 0.4676 0.6510 1
B B3 4 0.0000 0.4579 0.1271 1
B B4 4 0.0000 0.4614 0.3512 1
B B5 4 0.1617 0.5000 0.0000 1
O O6 8 0.0949 0.3397 0.6445 1
O O7 8 0.0962 0.3347 0.0749 1
O O8 8 0.2042 0.2200 0.3479 1
O O9 8 0.2333 0.3071 0.9357 1
O O10 4 0.0000 0.2378 0.8589 1
O O11 4 0.0000 0.2389 0.4307 1
O O12 4 0.0000 0.3013 0.2389 1
O O13 4 0.2500 0.3370 0.7500 1
] | 5.427 | 0.001 | 0.6937 | 0.0024 |
MP | Li2ZnCdP2 | data_[Li6Zn3Cd3P6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zn 1.6500 1.3500 0.8800
Cd 1.6900 1.5500 1.0900
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.2077]
_cell_length_b [4.2077]
_cell_length_c [20.6578]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Li2ZnCdP2]
_chemical_formula_sum '[Li6 Zn3 Cd3 P6]'
_cell_volume [316.7403]
_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 0.1262 1
Li Li1 3 0.0000 0.0000 0.6244 1
Zn Zn2 3 0.0000 0.0000 0.8753 1
Cd Cd3 3 0.0000 0.0000 0.3754 1
P P4 3 0.0000 0.0000 0.5037 1
P P5 3 0.0000 0.0000 0.9949 1
] | 1.065 | 0.0 | 0.3264 | 0.0 |
MP | ZrV2O7 | data_[Zr4V8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [9.0573]
_cell_length_b [9.0573]
_cell_length_c [9.0573]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [ZrV2O7]
_chemical_formula_sum '[Zr4 V8 O28]'
_cell_volume [743.0118]
_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
[
Zr Zr0 4 0.0000 0.0000 0.0000 1
V V1 8 0.1143 0.6143 0.8857 1
O O2 24 0.0632 0.7043 0.4087 1
O O3 4 0.0000 0.0000 0.5000 1
] | 2.591 | 0.0 | 0.5138 | 0.0 |
MP | Fe10O11 | data_[Fe10O11]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3538]
_cell_length_b [6.8074]
_cell_length_c [6.8797]
_cell_angle_alpha [107.4072]
_cell_angle_beta [98.4175]
_cell_angle_gamma [104.7950]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Fe10O11]
_chemical_formula_sum '[Fe10 O11]'
_cell_volume [224.4740]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.0864 0.3455 0.8176 1
Fe Fe1 2 0.1704 0.7330 0.6389 1
Fe Fe2 2 0.2738 0.0963 0.4399 1
Fe Fe3 2 0.3508 0.4441 0.2645 1
Fe Fe4 2 0.4431 0.8162 0.0845 1
O O5 2 0.0622 0.6638 0.9063 1
O O6 2 0.1683 0.0548 0.7141 1
O O7 2 0.2405 0.4242 0.5513 1
O O8 2 0.3257 0.7754 0.3475 1
O O9 2 0.4251 0.1250 0.1718 1
O O10 1 0.5000 0.5000 0.0000 1
] | 1.309 | 0.056 | 0.3661 | 0.0594 |
MP | FeSn4H24C8(Se5N)2 | data_[Fe2Sn8H48C16Se20N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [10.4570]
_cell_length_b [10.4570]
_cell_length_c [16.3316]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [FeSn4H24C8(Se5N)2]
_chemical_formula_sum '[Fe2 Sn8 H48 C16 Se20 N4]'
_cell_volume [1785.8613]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.0000 0.0000 0.5000 1
Sn Sn1 8 0.0643 0.6872 0.6598 1
H H2 8 0.0181 0.8579 0.0909 1
H H3 8 0.0508 0.6329 0.1583 1
H H4 8 0.0560 0.3067 0.2362 1
H H5 8 0.0582 0.8678 0.9087 1
H H6 8 0.0858 0.6155 0.3409 1
H H7 8 0.0997 0.1753 0.0131 1
C C8 8 0.0330 0.3880 0.1968 1
C C9 8 0.0580 0.1019 0.0529 1
Se Se10 8 0.1184 0.2364 0.7550 1
Se Se11 8 0.1299 0.1518 0.4262 1
Se Se12 4 0.0000 0.5000 0.5642 1
N N13 2 0.0000 0.0000 0.0000 1
N N14 2 0.0000 0.5000 0.2500 1
] | 0.309 | 0.077 | 0.1478 | 0.076 |
MP | Pd(SN)4 | data_[Pd8S32N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pd 2.2000 1.4000 0.8462
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.3468]
_cell_length_b [15.0702]
_cell_length_c [9.0090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6933]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Pd(SN)4]
_chemical_formula_sum '[Pd8 S32 N32]'
_cell_volume [1811.9119]
_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
[
Pd Pd0 4 0.1333 0.6271 0.8687 1
Pd Pd1 4 0.3652 0.1239 0.1943 1
S S2 4 0.0284 0.1352 0.5649 1
S S3 4 0.0788 0.6239 0.1963 1
S S4 4 0.0965 0.6161 0.6255 1
S S5 4 0.1997 0.1283 0.9577 1
S S6 4 0.3006 0.6344 0.6416 1
S S7 4 0.4039 0.1093 0.9534 1
S S8 4 0.4187 0.1284 0.5243 1
S S9 4 0.4730 0.6289 0.2329 1
N N10 4 0.0300 0.1335 0.3843 1
N N11 4 0.1669 0.6214 0.0865 1
N N12 4 0.2022 0.6208 0.5364 1
N N13 4 0.2212 0.1325 0.1262 1
N N14 4 0.2776 0.6366 0.8088 1
N N15 4 0.2989 0.1138 0.8584 1
N N16 4 0.3309 0.1257 0.4110 1
N N17 4 0.4719 0.6320 0.0526 1
] | 0.72 | 0.608 | 0.2588 | 0.3357 |
MP | NaTeH6O6F | data_[Na3Te3H18O18F3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Te 2.1000 1.4000 1.2933
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 [R3]
_cell_length_a [6.1034]
_cell_length_b [6.1034]
_cell_length_c [13.4756]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [NaTeH6O6F]
_chemical_formula_sum '[Na3 Te3 H18 O18 F3]'
_cell_volume [434.7371]
_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 0.6238 1
Te Te1 3 0.0000 0.0000 0.9972 1
H H2 9 0.0204 0.5409 0.5244 1
H H3 9 0.1136 0.4082 0.0876 1
O O4 9 0.0170 0.7418 0.9182 1
O O5 9 0.0965 0.3797 0.7458 1
F F6 3 0.0000 0.0000 0.4439 1
] | 3.581 | 0.0 | 0.5907 | 0.0 |
MP | As3Pb2BrO6 | data_[As6Pb4Br2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
Pb 2.3300 1.8000 1.1225
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.4256]
_cell_length_b [5.4640]
_cell_length_c [10.8202]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5143]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [As3Pb2BrO6]
_chemical_formula_sum '[As6 Pb4 Br2 O12]'
_cell_volume [472.3513]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
As As0 2 0.2736 0.7500 0.4195 1
As As1 2 0.3918 0.7500 0.1594 1
As As2 2 0.4000 0.7500 0.8213 1
Pb Pb3 2 0.0393 0.2500 0.2209 1
Pb Pb4 2 0.1566 0.2500 0.6110 1
Br Br5 2 0.1944 0.2500 0.9313 1
O O6 4 0.1267 0.5069 0.4122 1
O O7 4 0.4802 0.0032 0.7400 1
O O8 2 0.1957 0.7500 0.7055 1
O O9 2 0.2314 0.7500 0.2375 1
] | 3.259 | 0.0 | 0.568 | 0.0 |
MP | Lu2CoTe2(SO7)2 | data_[Lu2Co1Te2S2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Co 1.8800 1.3500 0.7683
Te 2.1000 1.4000 1.2933
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.4270]
_cell_length_b [8.0756]
_cell_length_c [8.1144]
_cell_angle_alpha [112.8315]
_cell_angle_beta [107.3781]
_cell_angle_gamma [96.6394]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Lu2CoTe2(SO7)2]
_chemical_formula_sum '[Lu2 Co1 Te2 S2 O14]'
_cell_volume [301.7688]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 2 0.1616 0.2326 0.5264 1
Co Co1 1 0.5000 0.5000 0.0000 1
Te Te2 2 0.1323 0.7676 0.1524 1
S S3 2 0.4187 0.7178 0.7262 1
O O4 2 0.0996 0.4212 0.8352 1
O O5 2 0.1270 0.9289 0.3951 1
O O6 2 0.2088 0.8216 0.7282 1
O O7 2 0.2907 0.5243 0.5716 1
O O8 2 0.3692 0.1879 0.3138 1
O O9 2 0.4543 0.7017 0.2412 1
O O10 2 0.4572 0.2800 0.0834 1
] | 3.098 | 0.0 | 0.5559 | 0.0 |
MP | Nd2Zr2O7 | data_[Nd16Zr16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.7973]
_cell_length_b [10.7973]
_cell_length_c [10.7973]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Nd2Zr2O7]
_chemical_formula_sum '[Nd16 Zr16 O56]'
_cell_volume [1258.7696]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 16 0.1250 0.1250 0.6250 1
Zr Zr1 16 0.1250 0.1250 0.1250 1
O O2 48 0.0000 0.0000 0.2104 1
O O3 8 0.0000 0.0000 0.5000 1
] | 3.328 | 0.0 | 0.573 | 0.0 |
MP | Mg2V3O8 | data_[Mg4V6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [5.9163]
_cell_length_b [5.9163]
_cell_length_c [9.5166]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Mg2V3O8]
_chemical_formula_sum '[Mg4 V6 O16]'
_cell_volume [288.4771]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.3333 0.6667 0.5218 1
Mg Mg1 2 0.3333 0.6667 0.9210 1
V V2 6 0.1628 0.3267 0.2439 1
O O3 6 0.0362 0.5051 0.3645 1
O O4 6 0.1500 0.3289 0.6462 1
O O5 2 0.0000 0.0000 0.3528 1
O O6 2 0.3333 0.6667 0.1318 1
] | 1.747 | 0.041 | 0.4257 | 0.0465 |
MP | Ba(MgBi)2 | data_[Ba1Mg2Bi2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mg 1.3100 1.5000 0.8600
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.9326]
_cell_length_b [4.9326]
_cell_length_c [8.3494]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ba(MgBi)2]
_chemical_formula_sum '[Ba1 Mg2 Bi2]'
_cell_volume [175.9283]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.0000 0.0000 0.0000 1
Mg Mg1 2 0.3333 0.6667 0.6228 1
Bi Bi2 2 0.3333 0.6667 0.2641 1
] | 0.397 | 0.0 | 0.1757 | 0.0 |
MP | Sr3N2 | data_[Sr48N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Ia-3]
_cell_length_a [12.3525]
_cell_length_b [12.3525]
_cell_length_c [12.3525]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [206]
_chemical_formula_structural [Sr3N2]
_chemical_formula_sum '[Sr48 N32]'
_cell_volume [1884.7943]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 48 0.0940 0.1390 0.6339 1
N N1 24 0.0000 0.2500 0.2944 1
N N2 8 0.0000 0.0000 0.0000 1
] | 0.348 | 0.031 | 0.1605 | 0.0374 |
MP | Nb4Te9I4O | data_[Nb16Te36I16O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Te 2.1000 1.4000 1.2933
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [23.1187]
_cell_length_b [6.3085]
_cell_length_c [20.8900]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.5009]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Nb4Te9I4O]
_chemical_formula_sum '[Nb16 Te36 I16 O4]'
_cell_volume [2569.5076]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 8 0.0607 0.0561 0.3537 1
Nb Nb1 8 0.0778 0.2974 0.2362 1
Te Te2 8 0.0240 0.3545 0.4270 1
Te Te3 8 0.0544 0.0062 0.6270 1
Te Te4 8 0.1676 0.3557 0.4012 1
Te Te5 8 0.1747 0.0056 0.8327 1
Te Te6 4 0.0000 0.3043 0.7500 1
I I7 8 0.1372 0.1981 0.9863 1
I I8 8 0.1681 0.4397 0.7197 1
O O9 4 0.0000 0.2404 0.2500 1
] | 0.25 | 0.006 | 0.1272 | 0.0101 |
MP | Li2Mn4O3F8 | data_[Li2Mn4O3F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1242]
_cell_length_b [6.5857]
_cell_length_c [6.9421]
_cell_angle_alpha [108.4042]
_cell_angle_beta [105.9149]
_cell_angle_gamma [96.9482]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2Mn4O3F8]
_chemical_formula_sum '[Li2 Mn4 O3 F8]'
_cell_volume [208.1651]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.3320 0.8182 0.6018 1
Mn Mn1 2 0.1055 0.7522 0.0261 1
Mn Mn2 2 0.3354 0.3772 0.7638 1
O O3 2 0.2609 0.4780 0.0383 1
O O4 1 0.0000 0.0000 0.0000 1
F F5 2 0.0486 0.7953 0.3440 1
F F6 2 0.1991 0.6536 0.7424 1
F F7 2 0.3922 0.2926 0.5009 1
F F8 2 0.4950 0.1035 0.8083 1
] | 0.068 | 0.076 | 0.0479 | 0.0752 |
MP | TiAl2O5 | data_[Ti4Al8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.6194]
_cell_length_b [9.4552]
_cell_length_c [9.7766]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [TiAl2O5]
_chemical_formula_sum '[Ti4 Al8 O20]'
_cell_volume [334.5813]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.0000 0.1827 0.2500 1
Al Al1 8 0.0000 0.1408 0.5556 1
O O2 8 0.0000 0.0440 0.1170 1
O O3 8 0.0000 0.3119 0.0665 1
O O4 4 0.0000 0.2366 0.7500 1
] | 2.943 | 0.016 | 0.5437 | 0.0221 |
MP | SiPb7(ClO4)2 | data_[Si2Pb14Cl4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Pb 2.3300 1.8000 1.1225
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [5.7170]
_cell_length_b [5.7180]
_cell_length_c [22.9225]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [SiPb7(ClO4)2]
_chemical_formula_sum '[Si2 Pb14 Cl4 O16]'
_cell_volume [749.3355]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 2 0.5000 0.0000 0.8561 1
Pb Pb1 2 0.0000 0.0000 0.0900 1
Pb Pb2 2 0.0000 0.0000 0.3100 1
Pb Pb3 2 0.0000 0.0000 0.6951 1
Pb Pb4 2 0.0000 0.0000 0.9167 1
Pb Pb5 2 0.5000 0.0000 0.1952 1
Pb Pb6 2 0.5000 0.0000 0.4167 1
Pb Pb7 2 0.5000 0.0000 0.5904 1
Cl Cl8 2 0.0000 0.0000 0.4720 1
Cl Cl9 2 0.5000 0.0000 0.9676 1
O O10 8 0.2498 0.2495 0.1442 1
O O11 8 0.2846 0.2153 0.8533 1
] | 1.421 | 0.16 | 0.3826 | 0.1324 |
MP | BaSrHf2O6 | data_[Ba2Sr2Hf4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
Hf 1.3000 1.5500 0.8500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [5.8859]
_cell_length_b [5.8859]
_cell_length_c [8.3753]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [BaSrHf2O6]
_chemical_formula_sum '[Ba2 Sr2 Hf4 O12]'
_cell_volume [290.1554]
_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 0.5000 1
Sr Sr1 2 0.0000 0.0000 0.0000 1
Hf Hf2 4 0.0000 0.5000 0.2500 1
O O3 8 0.2214 0.2214 0.2477 1
O O4 4 0.0000 0.5000 0.0000 1
] | 3.748 | 0.015 | 0.6018 | 0.021 |
MP | K4Mn(AsS4)2 | data_[K16Mn4As8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mn 1.5500 1.4000 0.6483
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [9.3626]
_cell_length_b [8.7313]
_cell_length_c [21.9106]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5205]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [K4Mn(AsS4)2]
_chemical_formula_sum '[K16 Mn4 As8 S32]'
_cell_volume [1688.1824]
_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 0.0263 0.3862 0.6351 1
K K1 4 0.2026 0.1049 0.3347 1
K K2 4 0.2295 0.1159 0.5166 1
K K3 2 0.5000 0.1192 0.7500 1
K K4 2 0.5000 0.4083 0.2500 1
Mn Mn5 4 0.3734 0.3708 0.0422 1
As As6 4 0.1755 0.1921 0.1246 1
As As7 4 0.3847 0.3360 0.8882 1
S S8 4 0.0468 0.0198 0.6080 1
S S9 4 0.0975 0.3442 0.0392 1
S S10 4 0.1523 0.3053 0.2088 1
S S11 4 0.2283 0.2622 0.7958 1
S S12 4 0.3238 0.4535 0.4307 1
S S13 4 0.3900 0.3938 0.6161 1
S S14 4 0.4049 0.1664 0.9646 1
S S15 4 0.4155 0.1527 0.1320 1
] | 1.07 | 0.035 | 0.3273 | 0.0411 |
MP | Na4Sn3S8 | data_[Na16Sn12S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.4381]
_cell_length_b [7.4335]
_cell_length_c [17.8621]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.9589]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na4Sn3S8]
_chemical_formula_sum '[Na16 Sn12 S32]'
_cell_volume [1513.0298]
_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 0.1407 0.3735 0.6641 1
Na Na1 8 0.2369 0.3350 0.8761 1
Sn Sn2 8 0.1013 0.1665 0.4676 1
Sn Sn3 4 0.0000 0.0834 0.2500 1
S S4 8 0.0196 0.3183 0.3503 1
S S5 8 0.0201 0.1512 0.9270 1
S S6 8 0.1829 0.0703 0.7527 1
S S7 8 0.2025 0.4688 0.5157 1
] | 1.651 | 0.0 | 0.4137 | 0.0 |
MP | K2Si4SbO11 | data_[K8Si16Sb4O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Si 1.9000 1.1000 0.5400
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.5130]
_cell_length_b [10.9712]
_cell_length_c [15.6969]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.1547]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2Si4SbO11]
_chemical_formula_sum '[K8 Si16 Sb4 O44]'
_cell_volume [1100.4416]
_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 0.2919 0.0272 0.5699 1
K K1 4 0.3041 0.0914 0.0803 1
Si Si2 4 0.0905 0.7340 0.5900 1
Si Si3 4 0.1507 0.0245 0.8442 1
Si Si4 4 0.1579 0.0785 0.3180 1
Si Si5 4 0.4719 0.2100 0.7883 1
Sb Sb6 4 0.2722 0.7183 0.9019 1
O O7 4 0.0312 0.6618 0.1564 1
O O8 4 0.0621 0.0214 0.2217 1
O O9 4 0.0632 0.7105 0.9927 1
O O10 4 0.0692 0.1170 0.9135 1
O O11 4 0.2252 0.5263 0.8904 1
O O12 4 0.2713 0.5857 0.4014 1
O O13 4 0.3054 0.0966 0.7904 1
O O14 4 0.3245 0.6839 0.6338 1
O O15 4 0.3591 0.1612 0.3069 1
O O16 4 0.4718 0.7151 0.8070 1
O O17 4 0.4864 0.2075 0.5122 1
] | 0.309 | 0.083 | 0.1478 | 0.0805 |
MP | MgTi2O5 | data_[Mg4Ti8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.7597]
_cell_length_b [9.8242]
_cell_length_c [10.1287]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [MgTi2O5]
_chemical_formula_sum '[Mg4 Ti8 O20]'
_cell_volume [374.1159]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.1956 0.2500 1
Ti Ti1 8 0.0000 0.1327 0.5674 1
O O2 8 0.0000 0.0461 0.1129 1
O O3 8 0.0000 0.3135 0.0625 1
O O4 4 0.0000 0.2165 0.7500 1
] | 2.718 | 0.0 | 0.525 | 0.0 |
MP | K2CuH8(CO3)4 | data_[K4Cu2H16C8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.8923]
_cell_length_b [14.8762]
_cell_length_c [11.4131]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.5123]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2CuH8(CO3)4]
_chemical_formula_sum '[K4 Cu2 H16 C8 O24]'
_cell_volume [633.6025]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.2667 0.6312 0.4868 1
Cu Cu1 2 0.5000 0.0000 0.5000 1
H H2 4 0.0149 0.2283 0.7981 1
H H3 4 0.0251 0.6254 0.7376 1
H H4 4 0.1236 0.1889 0.5217 1
H H5 4 0.3257 0.2143 0.6542 1
C C6 4 0.2956 0.5981 0.1741 1
C C7 4 0.4411 0.0252 0.2553 1
O O8 4 0.1437 0.1704 0.8102 1
O O9 4 0.1700 0.6547 0.2311 1
O O10 4 0.2212 0.5935 0.0561 1
O O11 4 0.2709 0.2370 0.5703 1
O O12 4 0.3239 0.5289 0.8244 1
O O13 4 0.3563 0.0215 0.1418 1
] | 0.91 | 0.073 | 0.298 | 0.0729 |
MP | NaSrVF6 | data_[Na4Sr4V4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sr 0.9500 2.0000 1.3200
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.4932]
_cell_length_b [9.5049]
_cell_length_c [10.5442]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [NaSrVF6]
_chemical_formula_sum '[Na4 Sr4 V4 F24]'
_cell_volume [550.5351]
_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 0.0440 0.6466 0.0831 1
Sr Sr1 4 0.0057 0.1856 0.8229 1
V V2 4 0.0370 0.0005 0.1266 1
F F3 4 0.1407 0.4954 0.5349 1
F F4 4 0.1585 0.3379 0.3169 1
F F5 4 0.2089 0.1430 0.5857 1
F F6 4 0.2128 0.6231 0.2961 1
F F7 4 0.2198 0.1605 0.0479 1
F F8 4 0.2206 0.0212 0.2853 1
] | 2.545 | 0.0 | 0.5097 | 0.0 |
MP | RbBa2N15 | data_[Rb2Ba4N30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ba 0.8900 2.1500 1.4900
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [8.7912]
_cell_length_b [5.7069]
_cell_length_c [14.7544]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.3923]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [RbBa2N15]
_chemical_formula_sum '[Rb2 Ba4 N30]'
_cell_volume [595.8707]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.0000 0.4268 0.2500 1
Ba Ba1 4 0.3126 0.0033 0.0507 1
N N2 4 0.0881 0.0042 0.1356 1
N N3 4 0.1340 0.4970 0.9989 1
N N4 4 0.1629 0.0587 0.7301 1
N N5 4 0.2366 0.1205 0.8241 1
N N6 4 0.4287 0.3247 0.4487 1
N N7 2 0.0000 0.5000 0.0000 1
N N8 2 0.5000 0.2891 0.2500 1
N N9 2 0.5000 0.2959 0.7500 1
N N10 2 0.5000 0.4962 0.2500 1
N N11 2 0.5000 0.5000 0.0000 1
] | 3.822 | 0.116 | 0.6066 | 0.104 |
MP | GaBi25O39 | data_[Ga1Bi25O39]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.9425]
_cell_length_b [8.9451]
_cell_length_c [14.5674]
_cell_angle_alpha [90.1918]
_cell_angle_beta [90.0860]
_cell_angle_gamma [109.5592]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [GaBi25O39]
_chemical_formula_sum '[Ga1 Bi25 O39]'
_cell_volume [1098.0215]
_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
[
Ga Ga0 1 0.5003 0.5017 0.5001 1
Bi Bi1 1 0.0227 0.3268 0.1671 1
Bi Bi2 1 0.0827 0.9424 0.2490 1
Bi Bi3 1 0.0899 0.2760 0.4165 1
Bi Bi4 1 0.1724 0.4925 0.6471 1
Bi Bi5 1 0.2314 0.7357 0.0763 1
Bi Bi6 1 0.2345 0.3888 0.9080 1
Bi Bi7 1 0.2422 0.7356 0.4301 1
Bi Bi8 1 0.2787 0.0883 0.5797 1
Bi Bi9 1 0.3324 0.0247 0.8303 1
Bi Bi10 1 0.3935 0.2327 0.0963 1
Bi Bi11 1 0.4437 0.5794 0.2572 1
Bi Bi12 1 0.4863 0.1616 0.3474 1
Bi Bi13 1 0.5289 0.8293 0.6596 1
Bi Bi14 1 0.5659 0.7677 0.9175 1
Bi Bi15 1 0.5794 0.4446 0.7442 1
Bi Bi16 1 0.6534 0.9867 0.1560 1
Bi Bi17 1 0.7324 0.2526 0.5658 1
Bi Bi18 1 0.7334 0.9007 0.4065 1
Bi Bi19 1 0.7342 0.2348 0.9292 1
Bi Bi20 1 0.7728 0.5809 0.0859 1
Bi Bi21 1 0.8302 0.5247 0.3375 1
Bi Bi22 1 0.9005 0.7305 0.5943 1
Bi Bi23 1 0.9367 0.0903 0.7397 1
Bi Bi24 1 0.9820 0.9793 0.9848 1
Bi Bi25 1 0.9920 0.6405 0.8416 1
O O26 1 0.0008 0.7374 0.3836 1
O O27 1 0.0057 0.2226 0.0012 1
O O28 1 0.0201 0.2535 0.6295 1
O O29 1 0.0436 0.9285 0.6920 1
O O30 1 0.0601 0.4345 0.8234 1
O O31 1 0.0751 0.4297 0.3105 1
O O32 1 0.1174 0.5005 0.5004 1
O O33 1 0.1837 0.1844 0.8130 1
O O34 1 0.1913 0.1913 0.1941 1
O O35 1 0.2049 0.8212 0.5608 1
O O36 1 0.2229 0.0028 0.0050 1
O O37 1 0.2343 0.4960 0.1183 1
O O38 1 0.2512 0.0137 0.3726 1
O O39 1 0.3165 0.7028 0.9427 1
O O40 1 0.3911 0.3976 0.6064 1
O O41 1 0.3966 0.3954 0.3937 1
O O42 1 0.4265 0.5476 0.8109 1
O O43 1 0.4297 0.0776 0.6896 1
O O44 1 0.4373 0.0599 0.1799 1
O O45 1 0.4970 0.2384 0.8807 1
O O46 1 0.5017 0.1184 0.5005 1
O O47 1 0.5022 0.7141 0.5029 1
O O48 1 0.5066 0.7506 0.1313 1
O O49 1 0.5491 0.4288 0.1917 1
O O50 1 0.5600 0.9413 0.3215 1
O O51 1 0.5702 0.9267 0.8106 1
O O52 1 0.6297 0.9989 0.9995 1
O O53 1 0.6918 0.6923 0.6909 1
O O54 1 0.6924 0.6912 0.3107 1
O O55 1 0.7014 0.3196 0.0598 1
O O56 1 0.7112 0.4966 0.5032 1
O O57 1 0.7438 0.0053 0.6204 1
O O58 1 0.7515 0.5145 0.8667 1
O O59 1 0.8222 0.2059 0.4398 1
O O60 1 0.8937 0.8946 0.1157 1
O O61 1 0.9288 0.5675 0.1915 1
O O62 1 0.9313 0.0488 0.3123 1
O O63 1 0.9447 0.5594 0.6804 1
O O64 1 0.9980 0.6299 0.9994 1
] | 2.19 | 0.021 | 0.4754 | 0.0275 |
MP | Te5(O2F11)2 | data_[Te20O16F88]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [10.0450]
_cell_length_b [10.0450]
_cell_length_c [20.7541]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [Te5(O2F11)2]
_chemical_formula_sum '[Te20 O16 F88]'
_cell_volume [2094.1398]
_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
[
Te Te0 16 0.2061 0.2123 0.2786 1
Te Te1 4 0.0000 0.0000 0.0000 1
O O2 16 0.0563 0.3157 0.2485 1
F F3 16 0.0822 0.3483 0.4700 1
F F4 16 0.0972 0.1366 0.3417 1
F F5 16 0.1024 0.1547 0.5550 1
F F6 16 0.1587 0.2624 0.0877 1
F F7 16 0.1821 0.2140 0.7160 1
F F8 8 0.0000 0.0000 0.0906 1
] | 2.868 | 0.002 | 0.5376 | 0.0042 |
MP | NaMnPCO7 | data_[Na4Mn4P4C4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.1339]
_cell_length_b [8.1583]
_cell_length_c [9.1144]
_cell_angle_alpha [90.2639]
_cell_angle_beta [92.5373]
_cell_angle_gamma [100.4087]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NaMnPCO7]
_chemical_formula_sum '[Na4 Mn4 P4 C4 O28]'
_cell_volume [594.2323]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.1025 0.1433 0.7546 1
Na Na1 1 0.3943 0.3654 0.2378 1
Na Na2 1 0.3962 0.8501 0.7552 1
Na Na3 1 0.8950 0.8662 0.2389 1
Mn Mn4 1 0.0111 0.7609 0.6560 1
Mn Mn5 1 0.4767 0.7381 0.3429 1
Mn Mn6 1 0.5229 0.2725 0.6600 1
Mn Mn7 1 0.9753 0.2402 0.3422 1
P P8 1 0.2349 0.4837 0.5665 1
P P9 1 0.2649 0.0209 0.4344 1
P P10 1 0.7329 0.9859 0.5661 1
P P11 1 0.7607 0.5162 0.4334 1
C C12 1 0.0075 0.2634 0.0791 1
C C13 1 0.4920 0.2346 0.9222 1
C C14 1 0.5123 0.7591 0.0805 1
C C15 1 0.9938 0.7361 0.9206 1
O O16 1 0.0263 0.2751 0.9465 1
O O17 1 0.0868 0.3389 0.5247 1
O O18 1 0.1009 0.3596 0.1815 1
O O19 1 0.1065 0.8471 0.8537 1
O O20 1 0.1287 0.0806 0.3326 1
O O21 1 0.1771 0.6196 0.6612 1
O O22 1 0.1915 0.9445 0.5781 1
O O23 1 0.3154 0.5551 0.4255 1
O O24 1 0.3251 0.8912 0.3355 1
O O25 1 0.3586 0.4155 0.6745 1
O O26 1 0.3948 0.6524 0.1432 1
O O27 1 0.3977 0.1399 0.8174 1
O O28 1 0.4065 0.1715 0.4750 1
O O29 1 0.4715 0.2177 0.0547 1
O O30 1 0.5344 0.7684 0.9482 1
O O31 1 0.5868 0.8389 0.5249 1
O O32 1 0.6045 0.8560 0.1830 1
O O33 1 0.6050 0.3454 0.8614 1
O O34 1 0.6278 0.5789 0.3298 1
O O35 1 0.6677 0.1099 0.6675 1
O O36 1 0.6883 0.4393 0.5742 1
O O37 1 0.8094 0.0612 0.4249 1
O O38 1 0.8244 0.3916 0.3313 1
O O39 1 0.8678 0.9246 0.6684 1
O O40 1 0.8934 0.1536 0.1428 1
O O41 1 0.8983 0.6403 0.8215 1
O O42 1 0.9027 0.6679 0.4734 1
O O43 1 0.9812 0.7266 0.0545 1
] | 0.111 | 0.011 | 0.0697 | 0.0164 |
MP | K3Th2Cu3S7 | data_[K12Th8Cu12S28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Th 1.3000 1.8000 1.0800
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.0678]
_cell_length_b [14.2624]
_cell_length_c [24.7595]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [K3Th2Cu3S7]
_chemical_formula_sum '[K12 Th8 Cu12 S28]'
_cell_volume [1436.4643]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0000 0.0462 0.0622 1
K K1 4 0.0000 0.4309 0.7500 1
Th Th2 8 0.0000 0.3092 0.1419 1
Cu Cu3 8 0.0000 0.2367 0.5376 1
Cu Cu4 4 0.0000 0.1594 0.7500 1
S S5 8 0.0000 0.0666 0.6726 1
S S6 8 0.0000 0.3175 0.6200 1
S S7 8 0.0000 0.3574 0.0326 1
S S8 4 0.0000 0.2488 0.2500 1
] | 1.424 | 0.008 | 0.383 | 0.0128 |
MP | NaHoCl4 | data_[Na2Ho2Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ho 1.2300 1.7500 1.0410
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6555]
_cell_length_b [6.7453]
_cell_length_c [7.0420]
_cell_angle_alpha [89.2790]
_cell_angle_beta [87.7460]
_cell_angle_gamma [78.3611]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaHoCl4]
_chemical_formula_sum '[Na2 Ho2 Cl8]'
_cell_volume [309.3985]
_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 0.2315 0.1978 0.5354 1
Ho Ho1 2 0.2109 0.7001 0.9451 1
Cl Cl2 2 0.0466 0.5030 0.2400 1
Cl Cl3 2 0.0965 0.0017 0.2046 1
Cl Cl4 2 0.3876 0.7925 0.6356 1
Cl Cl5 2 0.4349 0.3142 0.8820 1
] | 4.817 | 0.0 | 0.6638 | 0.0 |
MP | LiMn2(P2O7)2 | data_[Li4Mn8P16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.6588]
_cell_length_b [9.7038]
_cell_length_c [11.2186]
_cell_angle_alpha [90.8914]
_cell_angle_beta [99.8817]
_cell_angle_gamma [90.2503]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiMn2(P2O7)2]
_chemical_formula_sum '[Li4 Mn8 P16 O56]'
_cell_volume [1035.7342]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0852 0.9106 0.0143 1
Li Li1 1 0.1000 0.2871 0.4521 1
Li Li2 1 0.1535 0.5745 0.5297 1
Li Li3 1 0.4008 0.0299 0.5039 1
Mn Mn4 1 0.1931 0.0666 0.6710 1
Mn Mn5 1 0.2296 0.2812 0.1684 1
Mn Mn6 1 0.2876 0.7682 0.8344 1
Mn Mn7 1 0.3036 0.5753 0.3236 1
Mn Mn8 1 0.6957 0.4296 0.6594 1
Mn Mn9 1 0.7193 0.2308 0.1603 1
Mn Mn10 1 0.7787 0.7262 0.8369 1
Mn Mn11 1 0.7985 0.9293 0.3385 1
P P12 1 0.0269 0.5603 0.7614 1
P P13 1 0.0664 0.0695 0.2433 1
P P14 1 0.1140 0.2896 0.8857 1
P P15 1 0.1258 0.8515 0.4241 1
P P16 1 0.3712 0.3405 0.5848 1
P P17 1 0.3893 0.7916 0.1091 1
P P18 1 0.4329 0.5668 0.7578 1
P P19 1 0.4708 0.0631 0.2396 1
P P20 1 0.5258 0.9406 0.7486 1
P P21 1 0.5730 0.4237 0.2455 1
P P22 1 0.6180 0.2149 0.8764 1
P P23 1 0.6253 0.6506 0.4225 1
P P24 1 0.8671 0.1518 0.5727 1
P P25 1 0.8809 0.7153 0.1216 1
P P26 1 0.9270 0.9286 0.7519 1
P P27 1 0.9776 0.4469 0.2494 1
O O28 1 0.0241 0.1635 0.5636 1
O O29 1 0.0245 0.7603 0.1012 1
O O30 1 0.0271 0.5815 0.6305 1
O O31 1 0.0800 0.9226 0.7240 1
O O32 1 0.0827 0.0751 0.1126 1
O O33 1 0.0989 0.4116 0.7909 1
O O34 1 0.1128 0.6651 0.8490 1
O O35 1 0.1359 0.4596 0.2219 1
O O36 1 0.1382 0.9303 0.2999 1
O O37 1 0.1582 0.1920 0.3079 1
O O38 1 0.1821 0.1718 0.8243 1
O O39 1 0.1838 0.7057 0.4051 1
O O40 1 0.2088 0.3431 0.0022 1
O O41 1 0.2170 0.9366 0.5255 1
O O42 1 0.2682 0.4183 0.4910 1
O O43 1 0.2859 0.8443 0.9963 1
O O44 1 0.3190 0.1917 0.6026 1
O O45 1 0.3246 0.6707 0.1648 1
O O46 1 0.3319 0.6761 0.6872 1
O O47 1 0.3687 0.4184 0.7142 1
O O48 1 0.3742 0.9462 0.7836 1
O O49 1 0.3850 0.1621 0.1482 1
O O50 1 0.4002 0.9124 0.2078 1
O O51 1 0.4177 0.5962 0.8881 1
O O52 1 0.4182 0.4206 0.2688 1
O O53 1 0.4614 0.0904 0.3682 1
O O54 1 0.4651 0.6506 0.4269 1
O O55 1 0.4738 0.2555 0.9027 1
O O56 1 0.5209 0.3386 0.5629 1
O O57 1 0.5217 0.9236 0.6158 1
O O58 1 0.5355 0.7590 0.0827 1
O O59 1 0.5845 0.5708 0.7308 1
O O60 1 0.5915 0.4045 0.1141 1
O O61 1 0.6001 0.0879 0.7838 1
O O62 1 0.6093 0.8362 0.8334 1
O O63 1 0.6220 0.0533 0.2089 1
O O64 1 0.6391 0.5668 0.2981 1
O O65 1 0.6676 0.3066 0.3086 1
O O66 1 0.6755 0.7957 0.4013 1
O O67 1 0.6890 0.3267 0.8130 1
O O68 1 0.7071 0.5737 0.5290 1
O O69 1 0.7102 0.1672 0.9944 1
O O70 1 0.7809 0.0683 0.4695 1
O O71 1 0.7869 0.6662 0.0032 1
O O72 1 0.8044 0.8247 0.1871 1
O O73 1 0.8125 0.2959 0.5948 1
O O74 1 0.8317 0.8081 0.6926 1
O O75 1 0.8623 0.0703 0.6984 1
O O76 1 0.8751 0.5522 0.7933 1
O O77 1 0.9010 0.5896 0.2132 1
O O78 1 0.9035 0.3363 0.1625 1
O O79 1 0.9152 0.0731 0.2721 1
O O80 1 0.9220 0.9188 0.8858 1
O O81 1 0.9695 0.2503 0.9120 1
O O82 1 0.9726 0.8424 0.4362 1
O O83 1 0.9794 0.4297 0.3816 1
] | 0.012 | 0.097 | 0.0122 | 0.0907 |
MP | SnC2(SN)2 | data_[Sn2C4S4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
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 [P-1]
_cell_length_a [5.0153]
_cell_length_b [5.7403]
_cell_length_c [10.4071]
_cell_angle_alpha [100.5115]
_cell_angle_beta [96.6463]
_cell_angle_gamma [93.0060]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SnC2(SN)2]
_chemical_formula_sum '[Sn2 C4 S4 N4]'
_cell_volume [291.7739]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 2 0.1718 0.1878 0.7439 1
C C1 2 0.1857 0.3989 0.3714 1
C C2 2 0.2030 0.7481 0.9997 1
S S3 2 0.2642 0.1427 0.4040 1
S S4 2 0.3756 0.7153 0.8763 1
N N5 2 0.0843 0.7750 0.0926 1
N N6 2 0.1379 0.5879 0.3485 1
] | 2.43 | 0.205 | 0.499 | 0.1589 |
MP | RbSm2Ag3Se5 | data_[Rb4Sm8Ag12Se20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sm 1.1700 1.8500 1.2290
Ag 1.9300 1.6000 1.0867
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.3833]
_cell_length_b [15.4851]
_cell_length_c [17.6773]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [RbSm2Ag3Se5]
_chemical_formula_sum '[Rb4 Sm8 Ag12 Se20]'
_cell_volume [1199.8568]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.4360 0.2500 1
Sm Sm1 8 0.0000 0.3092 0.5951 1
Ag Ag2 8 0.0000 0.0858 0.5367 1
Ag Ag3 4 0.0000 0.1612 0.2500 1
Se Se4 8 0.0000 0.0647 0.1195 1
Se Se5 8 0.0000 0.3212 0.0712 1
Se Se6 4 0.0000 0.2428 0.7500 1
] | 1.05 | 0.0 | 0.3238 | 0.0 |
MP | NaAsS2 | data_[Na4As4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.9727]
_cell_length_b [11.6965]
_cell_length_c [5.6559]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4801]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaAsS2]
_chemical_formula_sum '[Na4 As4 S8]'
_cell_volume [395.1117]
_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 0.4919 0.6253 0.2384 1
As As1 4 0.0652 0.1454 0.7393 1
S S2 4 0.0021 0.1604 0.3268 1
S S3 4 0.4311 0.1259 0.7614 1
] | 1.346 | 0.0 | 0.3716 | 0.0 |
MP | Na5H4BrO4 | data_[Na40H32Br8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.8261]
_cell_length_b [18.9054]
_cell_length_c [6.5890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Na5H4BrO4]
_chemical_formula_sum '[Na40 H32 Br8 O32]'
_cell_volume [1473.1613]
_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 0.1032 0.1243 0.2451 1
Na Na1 8 0.1542 0.6248 0.1336 1
Na Na2 8 0.2344 0.0046 0.8762 1
Na Na3 4 0.0000 0.0000 0.5000 1
Na Na4 4 0.0177 0.7500 0.3512 1
Na Na5 4 0.0513 0.7500 0.8921 1
Na Na6 4 0.1875 0.2500 0.9577 1
H H7 8 0.0270 0.5032 0.1197 1
H H8 8 0.0689 0.1205 0.8707 1
H H9 8 0.1215 0.1156 0.6288 1
H H10 4 0.1801 0.2500 0.3680 1
H H11 4 0.2313 0.2500 0.6054 1
Br Br12 8 0.1497 0.6309 0.6243 1
O O13 8 0.0398 0.1668 0.9080 1
O O14 8 0.1063 0.0002 0.1584 1
O O15 8 0.1593 0.0718 0.5899 1
O O16 4 0.0988 0.2500 0.3436 1
O O17 4 0.1923 0.7500 0.1604 1
] | 3.325 | 0.001 | 0.5728 | 0.0024 |
MP | TmN | data_[Tm4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.8124]
_cell_length_b [4.8124]
_cell_length_c [4.8124]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [TmN]
_chemical_formula_sum '[Tm4 N4]'
_cell_volume [111.4488]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 4 0.0000 0.0000 0.5000 1
N N1 4 0.0000 0.0000 0.0000 1
] | 0.153 | 0.0 | 0.0888 | 0.0 |
MP | Er2TeO6 | data_[Er6Te3O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P321]
_cell_length_a [9.1526]
_cell_length_b [9.1526]
_cell_length_c [5.1374]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [150]
_chemical_formula_structural [Er2TeO6]
_chemical_formula_sum '[Er6 Te3 O18]'
_cell_volume [372.7062]
_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
[
Er Er0 3 0.0000 0.2874 0.5000 1
Er Er1 3 0.0000 0.6249 0.0000 1
Te Te2 2 0.3333 0.6667 0.5070 1
Te Te3 1 0.0000 0.0000 0.0000 1
O O4 6 0.0827 0.8809 0.7881 1
O O5 6 0.1317 0.5428 0.7234 1
O O6 6 0.2215 0.7587 0.2923 1
] | 3.033 | 0.007 | 0.5508 | 0.0115 |
MP | RbAuC4S4(OF)12 | data_[Rb4Au4C16S16O48F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Au 2.5400 1.3500 1.0700
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
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 [9.6281]
_cell_length_b [21.9217]
_cell_length_c [14.7624]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.4856]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbAuC4S4(OF)12]
_chemical_formula_sum '[Rb4 Au4 C16 S16 O48 F48]'
_cell_volume [2369.7916]
_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 0.0974 0.2486 0.1116 1
Au Au1 4 0.4014 0.7499 0.8871 1
C C2 4 0.1082 0.5839 0.7531 1
C C3 4 0.2968 0.0850 0.4736 1
C C4 4 0.3895 0.5852 0.5343 1
C C5 4 0.4193 0.5833 0.2487 1
S S6 4 0.0763 0.6647 0.7003 1
S S7 4 0.2704 0.1662 0.4247 1
S S8 4 0.3507 0.6647 0.1993 1
S S9 4 0.4527 0.6674 0.5776 1
O O10 4 0.0109 0.6977 0.7506 1
O O11 4 0.0326 0.1602 0.9267 1
O O12 4 0.1619 0.1629 0.2975 1
O O13 4 0.2052 0.6615 0.0722 1
O O14 4 0.2067 0.1993 0.4759 1
O O15 4 0.2693 0.6841 0.2575 1
O O16 4 0.2729 0.6842 0.7568 1
O O17 4 0.2844 0.6991 0.5246 1
O O18 4 0.4024 0.1662 0.7950 1
O O19 4 0.4668 0.1847 0.9819 1
O O20 4 0.4686 0.1841 0.4827 1
O O21 4 0.4822 0.1967 0.2499 1
F F22 4 0.0570 0.0612 0.7943 1
F F23 4 0.1302 0.0634 0.4254 1
F F24 4 0.1816 0.5496 0.7180 1
F F25 4 0.2174 0.5830 0.8728 1
F F26 4 0.2631 0.5798 0.4150 1
F F27 4 0.2741 0.5496 0.2121 1
F F28 4 0.3196 0.5640 0.5832 1
F F29 4 0.3669 0.0511 0.4357 1
F F30 4 0.4069 0.0820 0.5933 1
F F31 4 0.4513 0.0808 0.1316 1
F F32 4 0.4609 0.0527 0.9242 1
F F33 4 0.4886 0.5609 0.2001 1
] | 1.829 | 0.208 | 0.4356 | 0.1606 |
MP | Na2Ti6O13 | data_[Na4Ti12O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.2757]
_cell_length_b [3.7605]
_cell_length_c [9.2920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.0564]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na2Ti6O13]
_chemical_formula_sum '[Na4 Ti12 O26]'
_cell_volume [527.1179]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0374 0.5000 0.7303 1
Ti Ti1 4 0.1148 0.0000 0.0952 1
Ti Ti2 4 0.1658 0.0000 0.4353 1
Ti Ti3 4 0.2269 0.0000 0.7695 1
O O4 4 0.0701 0.0000 0.2920 1
O O5 4 0.1264 0.0000 0.6138 1
O O6 4 0.1441 0.5000 0.1175 1
O O7 4 0.1624 0.0000 0.9122 1
O O8 4 0.2024 0.5000 0.4290 1
O O9 4 0.2407 0.0000 0.2459 1
O O10 2 0.0000 0.0000 0.0000 1
] | 2.917 | 0.0 | 0.5416 | 0.0 |
MP | CaZrSi6O17 | data_[Ca4Zr4Si24O68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
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]
_cell_length_a [14.2567]
_cell_length_b [14.1862]
_cell_length_c [7.9494]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4888]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [CaZrSi6O17]
_chemical_formula_sum '[Ca4 Zr4 Si24 O68]'
_cell_volume [1515.6423]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.2425 0.7467 0.0416 1
Zr Zr1 4 0.2487 0.4978 0.9949 1
Si Si2 4 0.0030 0.5083 0.3010 1
Si Si3 4 0.0057 0.9832 0.3051 1
Si Si4 4 0.1532 0.3551 0.2698 1
Si Si5 4 0.1566 0.1345 0.2704 1
Si Si6 4 0.1887 0.6313 0.3403 1
Si Si7 4 0.1906 0.8611 0.3444 1
O O8 4 0.0533 0.4170 0.2379 1
O O9 4 0.0566 0.0724 0.2370 1
O O10 4 0.0742 0.6004 0.3071 1
O O11 4 0.0781 0.8919 0.3202 1
O O12 4 0.0839 0.2732 0.8980 1
O O13 4 0.1040 0.9622 0.8389 1
O O14 4 0.1068 0.5249 0.8390 1
O O15 4 0.1133 0.8068 0.7789 1
O O16 4 0.1286 0.2447 0.2863 1
O O17 4 0.1907 0.7463 0.3103 1
O O18 4 0.1998 0.3716 0.1085 1
O O19 4 0.2014 0.1203 0.1074 1
O O20 4 0.2297 0.9010 0.1881 1
O O21 4 0.2315 0.5927 0.1874 1
O O22 4 0.2367 0.3885 0.4564 1
O O23 4 0.2415 0.1036 0.4589 1
O O24 2 0.0000 0.0100 0.5000 1
O O25 2 0.0000 0.4870 0.5000 1
] | 0.864 | 0.18 | 0.289 | 0.1444 |
MP | Nd2(SO4)3 | data_[Nd8S12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [21.6721]
_cell_length_b [6.7525]
_cell_length_c [7.0025]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.1461]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Nd2(SO4)3]
_chemical_formula_sum '[Nd8 S12 O48]'
_cell_volume [979.2156]
_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 8 0.1319 0.3537 0.6310 1
S S1 8 0.1832 0.1833 0.1783 1
S S2 4 0.0000 0.3344 0.7500 1
O O3 8 0.0237 0.2150 0.6097 1
O O4 8 0.0559 0.4649 0.8564 1
O O5 8 0.1472 0.0034 0.6257 1
O O6 8 0.1520 0.3111 0.3020 1
O O7 8 0.1771 0.3050 0.9956 1
O O8 8 0.2492 0.3531 0.7101 1
] | 5.44 | 0.0 | 0.6943 | 0.0 |
MP | K2Zn2(SO4)3 | data_[K8Zn8S12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zn 1.6500 1.3500 0.8800
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [10.0875]
_cell_length_b [10.0875]
_cell_length_c [10.0875]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [K2Zn2(SO4)3]
_chemical_formula_sum '[K8 Zn8 S12 O48]'
_cell_volume [1026.4749]
_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 0.0506 0.0506 0.0506 1
K K1 4 0.1851 0.3149 0.6851 1
Zn Zn2 4 0.0912 0.9088 0.4088 1
Zn Zn3 4 0.1655 0.6655 0.8345 1
S S4 12 0.0188 0.2195 0.3765 1
O O5 12 0.0006 0.5587 0.7600 1
O O6 12 0.0052 0.0796 0.3280 1
O O7 12 0.0377 0.8097 0.2250 1
O O8 12 0.0941 0.8404 0.7498 1
] | 4.494 | 0.011 | 0.6465 | 0.0164 |
MP | HoRhO3 | data_[Ho4Rh4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Rh 2.2800 1.3500 0.7450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.7840]
_cell_length_b [7.6563]
_cell_length_c [5.2795]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [HoRhO3]
_chemical_formula_sum '[Ho4 Rh4 O12]'
_cell_volume [233.7983]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 4 0.0840 0.7500 0.5305 1
Rh Rh1 4 0.0000 0.0000 0.0000 1
O O2 8 0.1903 0.0648 0.3224 1
O O3 4 0.0545 0.2500 0.8625 1
] | 0.961 | 0.0 | 0.3077 | 0.0 |
MP | SrHgO2 | data_[Sr3Hg3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Hg 2.0000 1.5000 1.2450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.8998]
_cell_length_b [3.8998]
_cell_length_c [19.2441]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [SrHgO2]
_chemical_formula_sum '[Sr3 Hg3 O6]'
_cell_volume [253.4667]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 3 -0.0000 -0.0000 0.5000 1
Hg Hg1 3 0.0000 0.0000 0.0000 1
O O2 6 0.0000 0.0000 0.1040 1
] | 2.187 | 0.0 | 0.4751 | 0.0 |
MP | Y2W2O9 | data_[Y16W16O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [11.7979]
_cell_length_b [15.6652]
_cell_length_c [7.2132]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [Y2W2O9]
_chemical_formula_sum '[Y16 W16 O72]'
_cell_volume [1333.1176]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 8 0.2356 0.3554 0.9977 1
Y Y1 4 0.0000 0.2276 0.7500 1
Y Y2 4 0.0000 0.2287 0.2500 1
W W3 8 0.2300 0.3772 0.4966 1
W W4 4 0.0000 0.4991 0.7500 1
W W5 4 0.0469 0.0000 0.5000 1
O O6 8 0.0321 0.1206 0.4944 1
O O7 8 0.0803 0.2893 0.9982 1
O O8 8 0.1102 0.4135 0.6871 1
O O9 8 0.1114 0.4141 0.3074 1
O O10 8 0.1554 0.2676 0.4955 1
O O11 8 0.1786 0.1496 0.7937 1
O O12 8 0.1812 0.1502 0.2014 1
O O13 4 0.0000 0.0030 0.7500 1
O O14 4 0.0584 0.5000 0.0000 1
O O15 4 0.2018 0.0000 0.5000 1
O O16 4 0.2234 0.0000 0.0000 1
] | 2.421 | 0.068 | 0.4982 | 0.069 |
MP | NaLaO2 | data_[Na4La4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
La 1.1000 1.9500 1.1720
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [4.8249]
_cell_length_b [4.8249]
_cell_length_c [11.3922]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [NaLaO2]
_chemical_formula_sum '[Na4 La4 O8]'
_cell_volume [265.2090]
_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 0.5000 1
La La1 4 0.0000 0.0000 0.0000 1
O O2 8 0.0000 0.0000 0.2172 1
] | 3.241 | 0.0 | 0.5667 | 0.0 |
MP | Mg2C3 | data_[Mg4C6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [5.2915]
_cell_length_b [6.4479]
_cell_length_c [3.7422]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Mg2C3]
_chemical_formula_sum '[Mg4 C6]'
_cell_volume [127.6805]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.1084 0.7915 0.5000 1
C C1 4 0.2066 0.6180 0.0000 1
C C2 2 0.0000 0.5000 0.0000 1
] | 1.653 | 0.184 | 0.4139 | 0.1468 |
MP | VBiPbO5 | data_[V2Bi2Pb2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Bi 2.0200 1.6000 1.0350
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.8313]
_cell_length_b [7.3207]
_cell_length_c [7.3334]
_cell_angle_alpha [106.1990]
_cell_angle_beta [97.9635]
_cell_angle_gamma [112.3929]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [VBiPbO5]
_chemical_formula_sum '[V2 Bi2 Pb2 O10]'
_cell_volume [267.1824]
_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 0.3430 0.6483 0.3482 1
Bi Bi1 2 0.0906 0.0321 0.2535 1
Pb Pb2 2 0.3171 0.6870 0.8886 1
O O3 2 0.1341 0.7167 0.2140 1
O O4 2 0.1566 0.3784 0.3016 1
O O5 2 0.2417 0.0230 0.9974 1
O O6 2 0.3942 0.3215 0.7397 1
O O7 2 0.4550 0.7964 0.6051 1
] | 2.929 | 0.002 | 0.5426 | 0.0042 |
MP | Li4CrTe(WO6)2 | data_[Li8Cr2Te2W4O24]
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
Te 2.1000 1.4000 1.2933
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1804]
_cell_length_b [7.5471]
_cell_length_c [11.0011]
_cell_angle_alpha [85.7458]
_cell_angle_beta [89.9362]
_cell_angle_gamma [89.8046]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4CrTe(WO6)2]
_chemical_formula_sum '[Li8 Cr2 Te2 W4 O24]'
_cell_volume [428.9238]
_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 0.0003 0.1998 0.2081 1
Li Li1 1 0.0046 0.7377 0.7122 1
Li Li2 1 0.0096 0.7275 0.2045 1
Li Li3 1 0.4939 0.1909 0.9748 1
Li Li4 1 0.4971 0.2004 0.4702 1
Li Li5 1 0.5056 0.7839 0.0204 1
Li Li6 1 0.5058 0.7933 0.5274 1
Li Li7 1 0.9888 0.1872 0.7026 1
Cr Cr8 1 0.0032 0.0030 0.9973 1
Cr Cr9 1 0.0036 0.0002 0.4956 1
Te Te10 1 0.4807 0.4847 0.7465 1
Te Te11 1 0.4995 0.4973 0.2499 1
W W12 1 0.5068 0.9962 0.2517 1
W W13 1 0.5073 0.9943 0.7503 1
W W14 1 0.9834 0.4965 0.9967 1
W W15 1 0.9969 0.4976 0.4964 1
O O16 1 0.1219 0.2601 0.4937 1
O O17 1 0.1246 0.2620 0.0115 1
O O18 1 0.1432 0.5635 0.8441 1
O O19 1 0.1965 0.5686 0.3422 1
O O20 1 0.2052 0.9431 0.6520 1
O O21 1 0.2054 0.9514 0.1565 1
O O22 1 0.3043 0.5719 0.5902 1
O O23 1 0.3084 0.5737 0.1037 1
O O24 1 0.3194 0.9486 0.9021 1
O O25 1 0.3247 0.9510 0.4018 1
O O26 1 0.3472 0.2431 0.7451 1
O O27 1 0.3751 0.2539 0.2540 1
O O28 1 0.6283 0.7447 0.2503 1
O O29 1 0.6408 0.7645 0.7436 1
O O30 1 0.6736 0.4249 0.9378 1
O O31 1 0.6796 0.4366 0.4049 1
O O32 1 0.6957 0.0547 0.1025 1
O O33 1 0.6967 0.0646 0.5990 1
O O34 1 0.7920 0.0735 0.8455 1
O O35 1 0.8028 0.0586 0.3419 1
O O36 1 0.8223 0.4428 0.1708 1
O O37 1 0.8288 0.4276 0.6460 1
O O38 1 0.8867 0.7409 0.5008 1
O O39 1 0.8898 0.7429 0.0128 1
] | 1.082 | 0.059 | 0.3294 | 0.0618 |
MP | MnZnSiO5 | data_[Mn2Zn2Si2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
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 [P-1]
_cell_length_a [5.3782]
_cell_length_b [5.3865]
_cell_length_c [7.1242]
_cell_angle_alpha [108.6717]
_cell_angle_beta [108.4050]
_cell_angle_gamma [96.8591]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MnZnSiO5]
_chemical_formula_sum '[Mn2 Zn2 Si2 O10]'
_cell_volume [179.8544]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 1 0.5000 0.5000 0.0000 1
Mn Mn1 1 0.5000 0.5000 0.5000 1
Zn Zn2 2 0.1625 0.7912 0.2522 1
Si Si3 2 0.1426 0.8327 0.7471 1
O O4 2 0.1893 0.1903 0.3492 1
O O5 2 0.2172 0.6802 0.9166 1
O O6 2 0.2224 0.1657 0.8701 1
O O7 2 0.2620 0.7312 0.5578 1
O O8 2 0.4298 0.5836 0.2533 1
] | 0.689 | 0.087 | 0.2518 | 0.0835 |
MP | KCoMo3(AsO6)3 | data_[K8Co8Mo24As24O144]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Co 1.8800 1.3500 0.7683
Mo 2.1600 1.4500 0.7750
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [15.2030]
_cell_length_b [15.2030]
_cell_length_c [15.2030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [KCoMo3(AsO6)3]
_chemical_formula_sum '[K8 Co8 Mo24 As24 O144]'
_cell_volume [3513.8566]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2482 0.2482 0.2482 1
Co Co1 4 0.0000 0.0000 0.0000 1
Co Co2 4 0.0000 0.0000 0.5000 1
Mo Mo3 24 0.0027 0.6595 0.6586 1
As As4 24 0.0114 0.1554 0.1685 1
O O5 24 0.0454 0.5817 0.4126 1
O O6 24 0.0543 0.0573 0.7905 1
O O7 24 0.0547 0.0671 0.5785 1
O O8 24 0.0764 0.2401 0.8195 1
O O9 24 0.0810 0.2149 0.0926 1
O O10 24 0.0859 0.6761 0.7351 1
] | 0.014 | 0.325 | 0.0138 | 0.2208 |
MP | SCl4 | data_[S32Cl128]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-43n]
_cell_length_a [16.9332]
_cell_length_b [16.9332]
_cell_length_c [16.9332]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [218]
_chemical_formula_structural [SCl4]
_chemical_formula_sum '[S32 Cl128]'
_cell_volume [4855.3112]
_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
[
S S0 24 0.0897 0.4027 0.3288 1
S S1 8 0.0873 0.0873 0.0873 1
Cl Cl2 24 0.0474 0.0955 0.5922 1
Cl Cl3 24 0.0694 0.4207 0.1718 1
Cl Cl4 24 0.0745 0.2816 0.3175 1
Cl Cl5 24 0.0783 0.0811 0.2101 1
Cl Cl6 24 0.0941 0.2893 0.8118 1
Cl Cl7 8 0.0758 0.0758 0.9242 1
] | 2.646 | 0.0 | 0.5187 | 0.0 |
MP | Rb(BH)6 | data_[Rb8B48H48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Fm-3]
_cell_length_a [10.9105]
_cell_length_b [10.9105]
_cell_length_c [10.9105]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [202]
_chemical_formula_structural [Rb(BH)6]
_chemical_formula_sum '[Rb8 B48 H48]'
_cell_volume [1298.7823]
_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 8 0.2500 0.2500 0.2500 1
B B1 48 0.0000 0.1322 0.0814 1
H H2 48 0.0000 0.2267 0.1385 1
] | 5.537 | 0.0 | 0.6988 | 0.0 |
MP | Mg2CClO6 | data_[Mg36C18Cl18O108]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [22.9317]
_cell_length_b [22.9317]
_cell_length_c [7.5290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [Mg2CClO6]
_chemical_formula_sum '[Mg36 C18 Cl18 O108]'
_cell_volume [3428.7732]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 18 0.0197 0.3829 0.0225 1
Mg Mg1 18 0.1856 0.3933 0.0609 1
C C2 18 0.0987 0.3558 0.7223 1
Cl Cl3 18 0.0044 0.1632 0.8363 1
O O4 18 0.0145 0.4428 0.8293 1
O O5 18 0.0432 0.3404 0.8007 1
O O6 18 0.0981 0.3849 0.1685 1
O O7 18 0.1011 0.3423 0.5546 1
O O8 18 0.1563 0.3860 0.8042 1
O O9 18 0.1750 0.0712 0.8793 1
] | 0.001 | 0.506 | 0.0017 | 0.2981 |
MP | NaGe2(PO4)3 | data_[Na6Ge12P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ge 2.0100 1.2500 0.7700
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [8.3505]
_cell_length_b [8.3505]
_cell_length_c [21.6780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [NaGe2(PO4)3]
_chemical_formula_sum '[Na6 Ge12 P18 O72]'
_cell_volume [1309.0940]
_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
Ge Ge1 12 0.0000 0.0000 0.1453 1
P P2 18 0.0000 0.2855 0.2500 1
O O3 36 0.0302 0.1887 0.9107 1
O O4 36 0.0373 0.2052 0.1914 1
] | 3.187 | 0.004 | 0.5626 | 0.0073 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.