Database
stringclasses 1
value | Reduced Formula
stringlengths 1
22
| CIF
stringlengths 841
6.86k
| Bandgap (eV)
stringlengths 3
5
| norm_Bandgap
stringlengths 3
22
|
|---|---|---|---|---|
MP | CsTe4 | data_[Cs4Te16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1753]
_cell_length_b [7.3429]
_cell_length_c [14.2728]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.5942]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsTe4]
_chemical_formula_sum '[Cs4 Te16]'
_cell_volume [855.1224]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.1438 0.6207 0.8521 1
Te Te1 4 0.1289 0.1082 0.9681 1
Te Te2 4 0.3502 0.0175 0.7132 1
Te Te3 4 0.3776 0.0589 0.1255 1
Te Te4 4 0.4634 0.6939 0.0670 1
] | 0.515 | 0.0568119139547711 |
MP | MoH12C2(S2N)2 | data_[Mo4H48C8S16N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.5811]
_cell_length_b [7.1680]
_cell_length_c [16.2666]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [MoH12C2(S2N)2]
_chemical_formula_sum '[Mo4 H48 C8 S16 N8]'
_cell_volume [1117.1438]
_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
[
Mo Mo0 4 0.2425 0.2500 0.5500 1
H H1 8 0.0257 0.1257 0.2687 1
H H2 8 0.1094 0.1335 0.9314 1
H H3 8 0.1152 0.6338 0.6059 1
H H4 8 0.2280 0.1251 0.7989 1
H H5 4 0.0387 0.2500 0.4063 1
H H6 4 0.0658 0.2500 0.7934 1
H H7 4 0.1346 0.7500 0.7462 1
H H8 4 0.2391 0.7500 0.4360 1
C C9 4 0.0342 0.7500 0.7143 1
C C10 4 0.1714 0.2500 0.8186 1
S S11 8 0.1530 0.5015 0.1000 1
S S12 4 0.0207 0.2500 0.5858 1
S S13 4 0.2360 0.7500 0.9145 1
N N14 4 0.0580 0.7500 0.6241 1
N N15 4 0.1625 0.2500 0.9101 1
] | 1.816 | 0.20033094318808606 |
MP | Mn2PO5 | data_[Mn8P4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7057]
_cell_length_b [6.4287]
_cell_length_c [6.4508]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.0887]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Mn2PO5]
_chemical_formula_sum '[Mn8 P4 O20]'
_cell_volume [351.6510]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.1546 0.6184 0.9902 1
Mn Mn1 4 0.4911 0.6468 0.7795 1
P P2 4 0.2090 0.0888 0.9943 1
O O3 4 0.1052 0.2212 0.5052 1
O O4 4 0.1348 0.5738 0.3252 1
O O5 4 0.2537 0.5367 0.7096 1
O O6 4 0.3752 0.1638 0.9645 1
O O7 4 0.4036 0.6086 0.1208 1
] | 0.854 | 0.09420849420849421 |
MP | MnBr2 | data_[Mn3Br6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.8782]
_cell_length_b [3.8782]
_cell_length_c [20.1476]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [MnBr2]
_chemical_formula_sum '[Mn3 Br6]'
_cell_volume [262.4256]
_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
[
Mn Mn0 3 0.0000 0.0000 0.0000 1
Br Br1 6 0.0000 0.0000 0.2581 1
] | 1.529 | 0.16867071152785437 |
MP | Rb2NaSbCl6 | data_[Rb8Na4Sb4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Na 0.9300 1.8000 1.1600
Sb 2.0500 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.8480]
_cell_length_b [10.8480]
_cell_length_c [10.8480]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Rb2NaSbCl6]
_chemical_formula_sum '[Rb8 Na4 Sb4 Cl24]'
_cell_volume [1276.5928]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.2500 0.2500 0.2500 1
Na Na1 4 0.0000 0.0000 0.5000 1
Sb Sb2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2451 1
] | 3.052 | 0.3366795366795367 |
MP | LiV2F9 | data_[Li4V8F36]
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 [Pnma]
_cell_length_a [7.8361]
_cell_length_b [10.7621]
_cell_length_c [8.2128]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiV2F9]
_chemical_formula_sum '[Li4 V8 F36]'
_cell_volume [692.6034]
_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 0.0211 0.2500 0.3809 1
V V1 8 0.1111 0.0690 0.7483 1
F F2 8 0.1088 0.6021 0.7201 1
F F3 8 0.1130 0.0783 0.9630 1
F F4 8 0.1227 0.1086 0.5315 1
F F5 8 0.1374 0.5731 0.2600 1
F F6 4 0.1005 0.2500 0.7682 1
] | 1.764 | 0.1945945945945946 |
MP | P4Se5 | data_[P16Se20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [13.5579]
_cell_length_b [6.9396]
_cell_length_c [11.8135]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [P4Se5]
_chemical_formula_sum '[P16 Se20]'
_cell_volume [1111.4897]
_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
[
P P0 4 0.0619 0.5101 0.9716 1
P P1 4 0.0989 0.5997 0.1503 1
P P2 4 0.1103 0.2077 0.0201 1
P P3 4 0.1852 0.0399 0.4885 1
Se Se4 4 0.0159 0.8143 0.2382 1
Se Se5 4 0.0707 0.2865 0.2060 1
Se Se6 4 0.1861 0.6346 0.8717 1
Se Se7 4 0.2213 0.7192 0.5005 1
Se Se8 4 0.2358 0.1710 0.6570 1
] | 1.835 | 0.202426916712631 |
MP | LiInSe2 | data_[Li4In4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
In 1.7800 1.5500 0.9400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [6.0388]
_cell_length_b [6.0388]
_cell_length_c [11.9501]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [LiInSe2]
_chemical_formula_sum '[Li4 In4 Se8]'
_cell_volume [435.7885]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.5000 1
In In1 4 0.0000 0.0000 0.0000 1
Se Se2 8 0.2427 0.7500 0.6250 1
] | 1.573 | 0.1735245449531164 |
MP | Ta2MnO6 | data_[Ta32Mn16O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.6311]
_cell_length_b [35.0294]
_cell_length_c [5.1901]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9402]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ta2MnO6]
_chemical_formula_sum '[Ta32 Mn16 O96]'
_cell_volume [1750.7503]
_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
[
Ta Ta0 8 0.2450 0.3623 0.7559 1
Ta Ta1 8 0.2459 0.1936 0.7578 1
Ta Ta2 8 0.2465 0.4713 0.2444 1
Ta Ta3 4 0.0000 0.0574 0.2500 1
Ta Ta4 4 0.0000 0.2769 0.7500 1
Mn Mn5 4 0.0000 0.1146 0.7500 1
Mn Mn6 4 0.0000 0.2207 0.2500 1
Mn Mn7 4 0.0000 0.3892 0.2500 1
Mn Mn8 4 0.0000 0.4436 0.7500 1
O O9 8 0.1117 0.2728 0.0767 1
O O10 8 0.1122 0.0605 0.5756 1
O O11 8 0.1158 0.8976 0.6092 1
O O12 8 0.1199 0.2322 0.6168 1
O O13 8 0.1217 0.3957 0.5986 1
O O14 8 0.1254 0.4372 0.0993 1
O O15 8 0.1288 0.0221 0.0816 1
O O16 8 0.1326 0.3120 0.5841 1
O O17 8 0.1409 0.1851 0.0611 1
O O18 8 0.1435 0.3511 0.0708 1
O O19 8 0.1488 0.1513 0.5618 1
O O20 8 0.1525 0.4831 0.5638 1
] | 2.173 | 0.23971318257032545 |
MP | Ba3MgNb2O9 | data_[Ba3Mg1Nb2O9]
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
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.8624]
_cell_length_b [5.8624]
_cell_length_c [7.1945]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ba3MgNb2O9]
_chemical_formula_sum '[Ba3 Mg1 Nb2 O9]'
_cell_volume [214.1322]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.3333 0.6667 0.6680 1
Ba Ba1 1 0.0000 0.0000 0.0000 1
Mg Mg2 1 0.0000 0.0000 0.5000 1
Nb Nb3 2 0.3333 0.6667 0.1793 1
O O4 6 0.1713 0.3426 0.3262 1
O O5 3 0.0000 0.5000 0.0000 1
] | 2.648 | 0.2921125206839493 |
MP | HfSCl6O | data_[Hf4S4Cl24O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0163]
_cell_length_b [22.2534]
_cell_length_c [7.6098]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.0078]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [HfSCl6O]
_chemical_formula_sum '[Hf4 S4 Cl24 O4]'
_cell_volume [1076.7743]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 4 0.4983 0.0741 0.3487 1
S S1 4 0.1280 0.6396 0.6797 1
Cl Cl2 4 0.0945 0.1741 0.7381 1
Cl Cl3 4 0.2474 0.6088 0.2515 1
Cl Cl4 4 0.2619 0.0339 0.0526 1
Cl Cl5 4 0.2870 0.7179 0.6808 1
Cl Cl6 4 0.3033 0.0261 0.5377 1
Cl Cl7 4 0.3181 0.1651 0.3311 1
O O8 4 0.2731 0.6028 0.8428 1
] | 3.256 | 0.35918367346938773 |
MP | Nd7V2BO17 | data_[Nd28V8B4O68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
V 1.6300 1.3500 0.7775
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9903]
_cell_length_b [18.1255]
_cell_length_c [13.6774]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.4471]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Nd7V2BO17]
_chemical_formula_sum '[Nd28 V8 B4 O68]'
_cell_volume [1589.8638]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.1822 0.6542 0.4240 1
Nd Nd1 4 0.1984 0.5207 0.2090 1
Nd Nd2 4 0.2028 0.7222 0.1792 1
Nd Nd3 4 0.2225 0.6331 0.9371 1
Nd Nd4 4 0.2862 0.2263 0.5971 1
Nd Nd5 4 0.2916 0.0524 0.0149 1
Nd Nd6 4 0.3098 0.1068 0.3024 1
V V7 4 0.2222 0.5638 0.6833 1
V V8 4 0.2894 0.1975 0.8368 1
B B9 4 0.2522 0.0691 0.5005 1
O O10 4 0.0130 0.5303 0.7040 1
O O11 4 0.0455 0.6320 0.2398 1
O O12 4 0.1002 0.7338 0.9926 1
O O13 4 0.1064 0.1697 0.7160 1
O O14 4 0.1300 0.5636 0.5435 1
O O15 4 0.1631 0.2392 0.9085 1
O O16 4 0.1657 0.0791 0.5743 1
O O17 4 0.1949 0.0155 0.4206 1
O O18 4 0.2031 0.1449 0.1203 1
O O19 4 0.2951 0.6468 0.7446 1
O O20 4 0.3163 0.6102 0.1224 1
O O21 4 0.3613 0.5421 0.4005 1
O O22 4 0.3743 0.7398 0.3763 1
O O23 4 0.4014 0.1221 0.4999 1
O O24 4 0.4190 0.0039 0.2274 1
O O25 4 0.4340 0.2374 0.2988 1
O O26 4 0.4410 0.1263 0.9121 1
] | 2.743 | 0.302592388306674 |
MP | InTeI7 | data_[In8Te8I56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Te 2.1000 1.4000 1.2933
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [15.4326]
_cell_length_b [7.4937]
_cell_length_c [30.5201]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [InTeI7]
_chemical_formula_sum '[In8 Te8 I56]'
_cell_volume [3529.5590]
_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
[
In In0 4 0.1645 0.2045 0.6427 1
In In1 4 0.2385 0.3741 0.8829 1
Te Te2 4 0.0964 0.1132 0.2339 1
Te Te3 4 0.1234 0.9414 0.9661 1
I I4 4 0.0107 0.2726 0.3037 1
I I5 4 0.0247 0.3247 0.1677 1
I I6 4 0.0285 0.2352 0.4454 1
I I7 4 0.0549 0.1586 0.0309 1
I I8 4 0.0565 0.4009 0.5879 1
I I9 4 0.0692 0.2508 0.8801 1
I I10 4 0.0867 0.1762 0.7248 1
I I11 4 0.1713 0.7664 0.3093 1
I I12 4 0.1718 0.8632 0.1521 1
I I13 4 0.1915 0.7130 0.4570 1
I I14 4 0.2009 0.6900 0.0208 1
I I15 4 0.2040 0.8959 0.5977 1
I I16 4 0.2360 0.7475 0.8825 1
I I17 4 0.2466 0.7854 0.7406 1
] | 1.754 | 0.19349145063430778 |
MP | Ca2Zr(SiO3)4 | data_[Ca4Zr2Si8O24]
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 [P2_1/m]
_cell_length_a [5.3917]
_cell_length_b [13.8504]
_cell_length_c [7.5084]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8949]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ca2Zr(SiO3)4]
_chemical_formula_sum '[Ca4 Zr2 Si8 O24]'
_cell_volume [530.4883]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.0000 0.5000 1
Ca Ca1 2 0.1653 0.2500 0.8137 1
Zr Zr2 2 0.0000 0.0000 0.0000 1
Si Si3 4 0.4319 0.6398 0.3845 1
Si Si4 4 0.4332 0.6376 0.8178 1
O O5 4 0.2061 0.5680 0.8424 1
O O6 4 0.2122 0.5653 0.2564 1
O O7 4 0.2682 0.1188 0.0456 1
O O8 4 0.2751 0.1326 0.6217 1
O O9 4 0.4031 0.6231 0.5943 1
O O10 2 0.3059 0.7500 0.3128 1
O O11 2 0.3702 0.7500 0.8627 1
] | 4.849 | 0.5349145063430778 |
MP | Si4H36C13 | data_[Si16H144C52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [13.2298]
_cell_length_b [13.2298]
_cell_length_c [13.2298]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Si4H36C13]
_chemical_formula_sum '[Si16 H144 C52]'
_cell_volume [2315.5876]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 12 0.0021 0.4421 0.3690 1
Si Si1 4 0.0883 0.4117 0.5883 1
H H2 12 0.0026 0.8023 0.4544 1
H H3 12 0.0072 0.7471 0.9275 1
H H4 12 0.0118 0.6006 0.2605 1
H H5 12 0.0147 0.9051 0.7508 1
H H6 12 0.0484 0.6742 0.6891 1
H H7 12 0.0632 0.7647 0.1023 1
H H8 12 0.0684 0.2126 0.1158 1
H H9 12 0.0852 0.8091 0.2271 1
H H10 12 0.1152 0.3811 0.7706 1
H H11 12 0.1203 0.3692 0.2450 1
H H12 12 0.1274 0.1654 0.8482 1
H H13 12 0.1329 0.8442 0.8284 1
C C14 12 0.0373 0.2293 0.0409 1
C C15 12 0.0619 0.4288 0.7281 1
C C16 12 0.0867 0.8307 0.1467 1
C C17 12 0.1061 0.6760 0.6294 1
C C18 4 0.0042 0.4958 0.5042 1
] | 5.025 | 0.5543298400441258 |
MP | BC6XeF11 | data_[B4C24Xe4F44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
C 2.5500 0.7000 0.3000
Xe 2.6000 2.16 0.6200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6126]
_cell_length_b [19.4333]
_cell_length_c [8.9419]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.5873]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BC6XeF11]
_chemical_formula_sum '[B4 C24 Xe4 F44]'
_cell_volume [1101.9864]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 4 0.1865 0.0648 0.4377 1
C C1 4 0.0275 0.6656 0.6987 1
C C2 4 0.0625 0.2074 0.7331 1
C C3 4 0.1007 0.1207 0.9432 1
C C4 4 0.2790 0.2058 0.8057 1
C C5 4 0.3167 0.1211 0.0149 1
C C6 4 0.4101 0.1626 0.9501 1
Xe Xe7 4 0.4829 0.5536 0.2684 1
F F8 4 0.0165 0.0794 0.0063 1
F F9 4 0.0317 0.5690 0.1470 1
F F10 4 0.0600 0.7493 0.9050 1
F F11 4 0.2340 0.6688 0.7667 1
F F12 4 0.2454 0.5015 0.9070 1
F F13 4 0.2613 0.1172 0.3786 1
F F14 4 0.2895 0.0697 0.6300 1
F F15 4 0.3509 0.6397 0.1169 1
F F16 4 0.3545 0.5226 0.5454 1
F F17 4 0.3598 0.2446 0.7340 1
F F18 4 0.3831 0.6611 0.4788 1
] | 1.592 | 0.17562051847766136 |
MP | NaGa(GeO3)2 | data_[Na4Ga4Ge8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ga 1.8100 1.3000 0.7600
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.0907]
_cell_length_b [8.9410]
_cell_length_c [5.5587]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7674]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaGa(GeO3)2]
_chemical_formula_sum '[Na4 Ga4 Ge8 O24]'
_cell_volume [477.5873]
_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 0.3020 0.7500 1
Ga Ga1 4 0.0000 0.0947 0.2500 1
Ge Ge2 8 0.2117 0.4046 0.2758 1
O O3 8 0.1034 0.0808 0.6269 1
O O4 8 0.1373 0.4905 0.4920 1
O O5 8 0.1429 0.2262 0.1960 1
] | 2.652 | 0.292553778268064 |
MP | K2Mo2O7 | data_[K4Mo4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.1108]
_cell_length_b [7.4240]
_cell_length_c [7.7444]
_cell_angle_alpha [81.6632]
_cell_angle_beta [68.9700]
_cell_angle_gamma [85.9067]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K2Mo2O7]
_chemical_formula_sum '[K4 Mo4 O14]'
_cell_volume [377.4832]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.2456 0.6206 0.4350 1
K K1 2 0.3057 0.1629 0.1595 1
Mo Mo2 2 0.1702 0.6501 0.9459 1
Mo Mo3 2 0.2409 0.0907 0.6987 1
O O4 2 0.0599 0.4646 0.1395 1
O O5 2 0.1175 0.1876 0.9104 1
O O6 2 0.1485 0.8534 0.7348 1
O O7 2 0.1739 0.2296 0.5217 1
O O8 2 0.2881 0.7852 0.0477 1
O O9 2 0.3770 0.5426 0.7894 1
O O10 2 0.4969 0.9057 0.3442 1
] | 3.408 | 0.3759514616657474 |
MP | PrYSi2O7 | data_[Pr4Y4Si8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Y 1.2200 1.8000 1.0400
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4427]
_cell_length_b [8.6730]
_cell_length_c [13.9811]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.4664]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PrYSi2O7]
_chemical_formula_sum '[Pr4 Y4 Si8 O28]'
_cell_volume [609.8770]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.4745 0.6915 0.7278 1
Y Y1 4 0.1738 0.6036 0.4084 1
Si Si2 4 0.0377 0.5057 0.8207 1
Si Si3 4 0.2567 0.2470 0.9791 1
O O4 4 0.0227 0.6569 0.5393 1
O O5 4 0.0389 0.1840 0.6674 1
O O6 4 0.1950 0.0111 0.2412 1
O O7 4 0.2076 0.0781 0.4314 1
O O8 4 0.2516 0.5773 0.2387 1
O O9 4 0.4110 0.1355 0.9217 1
O O10 4 0.4726 0.2495 0.5972 1
] | 5.198 | 0.5734142305570877 |
MP | BaYMnCoO5 | data_[Ba8Y8Mn8Co8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
Mn 1.5500 1.4000 0.6483
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fmm2]
_cell_length_a [7.8293]
_cell_length_b [8.0033]
_cell_length_c [15.4762]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [42]
_chemical_formula_structural [BaYMnCoO5]
_chemical_formula_sum '[Ba8 Y8 Mn8 Co8 O40]'
_cell_volume [969.7364]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.2500 0.2500 0.4866 1
Y Y1 8 0.2500 0.2500 0.2430 1
Mn Mn2 4 0.0000 0.0000 0.1186 1
Mn Mn3 4 0.0000 0.0000 0.6289 1
Co Co4 4 0.0000 0.0000 0.3641 1
Co Co5 4 0.0000 0.0000 0.8604 1
O O6 8 0.0000 0.2350 0.6497 1
O O7 8 0.0000 0.2463 0.3346 1
O O8 8 0.2388 0.0000 0.8333 1
O O9 8 0.2469 0.0000 0.6525 1
O O10 4 0.0000 0.0000 0.4934 1
O O11 4 0.4977 0.4986 0.9868 1
] | 0.949 | 0.10468836183121898 |
MP | NdScS3 | data_[Nd4Sc4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Sc 1.3600 1.6000 0.8850
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.1701]
_cell_length_b [9.6094]
_cell_length_c [6.5155]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NdScS3]
_chemical_formula_sum '[Nd4 Sc4 S12]'
_cell_volume [448.9249]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.0974 0.2500 0.0379 1
Sc Sc1 4 0.0000 0.0000 0.5000 1
S S2 8 0.1884 0.5625 0.8218 1
S S3 4 0.0373 0.7500 0.3713 1
] | 1.859 | 0.20507446221731937 |
MP | Cs10P4PdSe16 | data_[Cs20P8Pd2Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
P 2.1900 1.0000 0.5500
Pd 2.2000 1.4000 0.8462
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P4_2/mmc]
_cell_length_a [14.2753]
_cell_length_b [14.2753]
_cell_length_c [11.9483]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [131]
_chemical_formula_structural [Cs10P4PdSe16]
_chemical_formula_sum '[Cs20 P8 Pd2 Se32]'
_cell_volume [2434.8591]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2588 0.2588 0.2500 1
Cs Cs1 4 0.0000 0.1585 0.0000 1
Cs Cs2 4 0.0000 0.5000 0.1978 1
Cs Cs3 4 0.3536 0.5000 0.5000 1
P P4 4 0.0000 0.2637 0.5000 1
P P5 4 0.2413 0.5000 0.0000 1
Pd Pd6 2 0.0000 0.5000 0.5000 1
Se Se7 8 0.0000 0.1785 0.3481 1
Se Se8 8 0.1175 0.3716 0.5000 1
Se Se9 8 0.1511 0.3711 0.0000 1
Se Se10 8 0.3295 0.5000 0.1532 1
] | 1.253 | 0.13822393822393822 |
MP | KPO3 | data_[K48P48O144]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [16.0806]
_cell_length_b [16.0806]
_cell_length_c [16.0806]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [KPO3]
_chemical_formula_sum '[K48 P48 O144]'
_cell_volume [4158.2374]
_cell_formula_units_Z [48]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 24 0.0586 0.2440 0.3800 1
K K1 8 0.1283 0.1283 0.1283 1
K K2 8 0.2325 0.7325 0.7675 1
K K3 4 0.0000 0.0000 0.0000 1
K K4 4 0.0000 0.0000 0.5000 1
P P5 24 0.0461 0.1548 0.6721 1
P P6 24 0.0587 0.7256 0.4218 1
O O7 24 0.0035 0.6733 0.4757 1
O O8 24 0.0115 0.6853 0.9056 1
O O9 24 0.0235 0.6384 0.7560 1
O O10 24 0.0756 0.6445 0.0867 1
O O11 24 0.0925 0.6916 0.3419 1
O O12 24 0.0993 0.2247 0.7040 1
] | 5.056 | 0.5577495863210149 |
MP | KVO3 | data_[K4V4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [5.3727]
_cell_length_b [10.9128]
_cell_length_c [5.7866]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [KVO3]
_chemical_formula_sum '[K4 V4 O12]'
_cell_volume [339.2718]
_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 0.0577 0.1052 0.7500 1
V V1 4 0.4823 0.6612 0.2500 1
O O2 4 0.1703 0.6473 0.2500 1
O O3 4 0.3819 0.0237 0.2500 1
O O4 4 0.4097 0.2500 0.0000 1
] | 3.046 | 0.3360176503033646 |
MP | RbNaTi2(PO5)2 | data_[Rb4Na4Ti8P8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [12.9881]
_cell_length_b [6.3999]
_cell_length_c [10.7033]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [RbNaTi2(PO5)2]
_chemical_formula_sum '[Rb4 Na4 Ti8 P8 O40]'
_cell_volume [889.6787]
_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 0.0975 0.1615 0.5814 1
Na Na1 4 0.1507 0.7415 0.3014 1
Ti Ti2 4 0.1276 0.4755 0.0110 1
Ti Ti3 4 0.2495 0.2477 0.2701 1
P P4 4 0.0001 0.3382 0.2742 1
P P5 4 0.1848 0.9831 0.0265 1
O O6 4 0.0102 0.5145 0.8904 1
O O7 4 0.0149 0.4740 0.1578 1
O O8 4 0.0933 0.1888 0.2979 1
O O9 4 0.0995 0.7967 0.7598 1
O O10 4 0.1127 0.1687 0.0002 1
O O11 4 0.1192 0.7870 0.0532 1
O O12 4 0.2191 0.4451 0.1570 1
O O13 4 0.2280 0.5133 0.9003 1
O O14 4 0.2405 0.4509 0.4149 1
O O15 4 0.2486 0.5194 0.6457 1
] | 3.046 | 0.3360176503033646 |
MP | Mg2B(PO5)2 | data_[Mg8B4P8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [9.8719]
_cell_length_b [8.5348]
_cell_length_c [8.4001]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.5118]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Mg2B(PO5)2]
_chemical_formula_sum '[Mg8 B4 P8 O40]'
_cell_volume [699.9586]
_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 0.1530 0.0718 0.3252 1
Mg Mg1 4 0.1610 0.6977 0.3501 1
B B2 4 0.2236 0.5059 0.0273 1
P P3 4 0.0704 0.3902 0.7415 1
P P4 4 0.1416 0.8877 0.6766 1
O O5 4 0.0082 0.2376 0.2775 1
O O6 4 0.0141 0.8817 0.3175 1
O O7 4 0.0203 0.5243 0.3327 1
O O8 4 0.1067 0.4287 0.9269 1
O O9 4 0.1755 0.6454 0.0966 1
O O10 4 0.1815 0.0711 0.0680 1
O O11 4 0.1816 0.0338 0.5847 1
O O12 4 0.1911 0.7365 0.6017 1
O O13 4 0.2074 0.3827 0.6744 1
O O14 4 0.2163 0.8912 0.8548 1
] | 0.044 | 0.004853833425261997 |
MP | LiMnPO4F | data_[Li8Mn8P8O32F8]
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 [6.4471]
_cell_length_b [10.6662]
_cell_length_c [11.0018]
_cell_angle_alpha [90.4505]
_cell_angle_beta [91.1717]
_cell_angle_gamma [90.3099]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiMnPO4F]
_chemical_formula_sum '[Li8 Mn8 P8 O32 F8]'
_cell_volume [756.3533]
_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 1 0.2342 0.9679 0.2715 1
Li Li1 1 0.2456 0.2260 0.9111 1
Li Li2 1 0.2555 0.4386 0.2206 1
Li Li3 1 0.2571 0.7219 0.5916 1
Li Li4 1 0.5041 0.7657 0.3288 1
Li Li5 1 0.5276 0.2386 0.6629 1
Li Li6 1 0.7554 0.7787 0.0902 1
Li Li7 1 0.9860 0.7313 0.8218 1
Mn Mn8 1 0.4988 0.9971 0.5020 1
Mn Mn9 1 0.5054 0.9998 0.9955 1
Mn Mn10 1 0.5056 0.4940 0.5006 1
Mn Mn11 1 0.5085 0.5030 0.9963 1
Mn Mn12 1 0.9878 0.0097 0.5035 1
Mn Mn13 1 0.9955 0.4938 0.5025 1
Mn Mn14 1 0.9989 0.0019 0.9987 1
Mn Mn15 1 0.9990 0.4993 0.9997 1
P P16 1 0.2398 0.2639 0.4269 1
P P17 1 0.2438 0.9647 0.7352 1
P P18 1 0.2544 0.4650 0.7653 1
P P19 1 0.2602 0.7654 0.0782 1
P P20 1 0.7385 0.0405 0.2622 1
P P21 1 0.7455 0.2382 0.9173 1
P P22 1 0.7505 0.5413 0.2374 1
P P23 1 0.7621 0.7363 0.5782 1
O O24 1 0.0432 0.3210 0.4870 1
O O25 1 0.0511 0.0265 0.6735 1
O O26 1 0.0560 0.5185 0.8304 1
O O27 1 0.0561 0.8208 0.0162 1
O O28 1 0.2226 0.8227 0.7385 1
O O29 1 0.2335 0.1199 0.4627 1
O O30 1 0.2418 0.5229 0.6335 1
O O31 1 0.2537 0.2816 0.2934 1
O O32 1 0.2603 0.0209 0.8695 1
O O33 1 0.2608 0.6234 0.0406 1
O O34 1 0.2650 0.7875 0.2138 1
O O35 1 0.2700 0.3237 0.7635 1
O O36 1 0.4357 0.3184 0.5007 1
O O37 1 0.4440 0.0142 0.6722 1
O O38 1 0.4492 0.5267 0.8291 1
O O39 1 0.4545 0.8231 0.0154 1
O O40 1 0.5473 0.9723 0.3281 1
O O41 1 0.5509 0.1753 0.9783 1
O O42 1 0.5572 0.4804 0.1695 1
O O43 1 0.5583 0.6775 0.5135 1
O O44 1 0.7253 0.1783 0.2558 1
O O45 1 0.7258 0.6833 0.2380 1
O O46 1 0.7370 0.2318 0.7826 1
O O47 1 0.7380 0.9733 0.1306 1
O O48 1 0.7470 0.3772 0.9692 1
O O49 1 0.7568 0.7283 0.7131 1
O O50 1 0.7597 0.4873 0.3684 1
O O51 1 0.7669 0.8741 0.5282 1
O O52 1 0.9405 0.9874 0.3280 1
O O53 1 0.9497 0.1772 0.9733 1
O O54 1 0.9541 0.4975 0.1730 1
O O55 1 0.9580 0.6719 0.5215 1
F F56 1 0.2354 0.0383 0.1078 1
F F57 1 0.2452 0.3821 0.0212 1
F F58 1 0.2693 0.8756 0.4786 1
F F59 1 0.2699 0.5339 0.3923 1
F F60 1 0.7162 0.1185 0.5212 1
F F61 1 0.7341 0.4586 0.6069 1
F F62 1 0.7675 0.6273 0.9840 1
F F63 1 0.7710 0.9535 0.8952 1
] | 0.374 | 0.04125758411472697 |
MP | Ba2Fe8Ni3(SbO11)2 | data_[Ba2Fe8Ni3Sb2O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Fe 1.8300 1.4000 0.8525
Ni 1.9100 1.3500 0.7400
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.0227]
_cell_length_b [6.0227]
_cell_length_c [14.4268]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ba2Fe8Ni3(SbO11)2]
_chemical_formula_sum '[Ba2 Fe8 Ni3 Sb2 O22]'
_cell_volume [453.1901]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.3333 0.6667 0.4246 1
Fe Fe1 6 0.1649 0.8351 0.1716 1
Fe Fe2 2 0.3333 0.6667 0.9536 1
Ni Ni3 2 0.0000 0.0000 0.3778 1
Ni Ni4 1 0.0000 0.0000 0.0000 1
Sb Sb5 2 0.3333 0.6667 0.6759 1
O O6 6 0.0073 0.5037 0.2449 1
O O7 6 0.1555 0.3110 0.9134 1
O O8 6 0.1795 0.3590 0.5929 1
O O9 2 0.0000 0.0000 0.2392 1
O O10 2 0.3333 0.6667 0.0910 1
] | 0.625 | 0.06894649751792609 |
MP | Hg15(As2Cl3)4 | data_[Hg30As16Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
As 2.1800 1.1500 0.6600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.5337]
_cell_length_b [12.5345]
_cell_length_c [12.5358]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1572]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Hg15(As2Cl3)4]
_chemical_formula_sum '[Hg30 As16 Cl24]'
_cell_volume [1969.4165]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 4 0.0268 0.7097 0.7814 1
Hg Hg1 4 0.2102 0.2187 0.4734 1
Hg Hg2 4 0.2189 0.5266 0.2099 1
Hg Hg3 4 0.2814 0.0265 0.2100 1
Hg Hg4 4 0.2902 0.7189 0.4735 1
Hg Hg5 4 0.4738 0.2102 0.7810 1
Hg Hg6 2 0.0000 0.0000 0.0000 1
Hg Hg7 2 0.0000 0.0000 0.5000 1
Hg Hg8 2 0.5000 0.0000 0.5000 1
As As9 4 0.1678 0.1678 0.6677 1
As As10 4 0.2192 0.7191 0.2809 1
As As11 4 0.2814 0.2187 0.2812 1
As As12 4 0.3326 0.6674 0.6675 1
Cl Cl13 4 0.0348 0.7119 0.5418 1
Cl Cl14 4 0.0417 0.0349 0.2119 1
Cl Cl15 4 0.2137 0.0415 0.9655 1
Cl Cl16 4 0.2883 0.5418 0.9654 1
Cl Cl17 4 0.4583 0.5343 0.2135 1
Cl Cl18 4 0.4656 0.2135 0.5416 1
] | 1.308 | 0.14429123000551575 |
MP | Li2Fe3(SiO4)2 | data_[Li6Fe9Si6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.0632]
_cell_length_b [8.9427]
_cell_length_c [13.4485]
_cell_angle_alpha [108.4835]
_cell_angle_beta [99.3195]
_cell_angle_gamma [90.9606]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2Fe3(SiO4)2]
_chemical_formula_sum '[Li6 Fe9 Si6 O24]'
_cell_volume [568.3778]
_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 1 0.2574 0.5222 0.4689 1
Li Li1 1 0.3856 0.6236 0.6859 1
Li Li2 1 0.4559 0.3624 0.7777 1
Li Li3 1 0.4811 0.0964 0.8564 1
Li Li4 1 0.6274 0.2298 0.0988 1
Li Li5 1 0.7325 0.3469 0.3585 1
Fe Fe6 1 0.0124 0.0138 0.9946 1
Fe Fe7 1 0.2005 0.4503 0.1865 1
Fe Fe8 1 0.2745 0.2099 0.4937 1
Fe Fe9 1 0.2877 0.8637 0.3459 1
Fe Fe10 1 0.5949 0.5340 0.0359 1
Fe Fe11 1 0.6914 0.9265 0.1895 1
Fe Fe12 1 0.8500 0.7123 0.5403 1
Fe Fe13 1 0.9233 0.1255 0.6910 1
Fe Fe14 1 0.9296 0.5987 0.8330 1
Si Si15 1 0.0270 0.3203 0.9340 1
Si Si16 1 0.1976 0.1541 0.2506 1
Si Si17 1 0.3785 0.9253 0.6019 1
Si Si18 1 0.4935 0.8020 0.9348 1
Si Si19 1 0.7573 0.6379 0.2863 1
Si Si20 1 0.8253 0.4053 0.5939 1
O O21 1 0.0070 0.2536 0.5980 1
O O22 1 0.0436 0.5399 0.5888 1
O O23 1 0.0712 0.2400 0.3575 1
O O24 1 0.0713 0.9124 0.6257 1
O O25 1 0.1743 0.2504 0.8299 1
O O26 1 0.2796 0.3911 0.0348 1
O O27 1 0.3133 0.6572 0.8380 1
O O28 1 0.3783 0.9791 0.9584 1
O O29 1 0.3794 0.9910 0.4990 1
O O30 1 0.3827 0.0094 0.2641 1
O O31 1 0.3997 0.2766 0.2223 1
O O32 1 0.4296 0.6504 0.2798 1
O O33 1 0.4762 0.7430 0.5721 1
O O34 1 0.5312 0.7576 0.0478 1
O O35 1 0.5586 0.0581 0.7070 1
O O36 1 0.5799 0.3609 0.4898 1
O O37 1 0.6788 0.4640 0.7003 1
O O38 1 0.7879 0.8135 0.8996 1
O O39 1 0.8086 0.4999 0.1745 1
O O40 1 0.8224 0.4577 0.9182 1
O O41 1 0.8306 0.1946 0.9608 1
O O42 1 0.8813 0.8116 0.2890 1
O O43 1 0.8921 0.5832 0.3866 1
O O44 1 0.9363 0.0819 0.1507 1
] | 2.433 | 0.26839492553778266 |
MP | CeTh2O6 | data_[Ce2Th4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Th 1.3000 1.8000 1.0800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.9404]
_cell_length_b [5.5668]
_cell_length_c [11.8051]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [CeTh2O6]
_chemical_formula_sum '[Ce2 Th4 O12]'
_cell_volume [258.9505]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 2 0.0000 0.5000 0.5000 1
Th Th1 4 0.0000 0.5000 0.1653 1
O O2 8 0.0000 0.2529 0.3351 1
O O3 4 0.0000 0.2456 0.0000 1
] | 1.835 | 0.202426916712631 |
MP | K5Ta(TlAs2)2 | data_[K20Ta4Tl8As16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ta 1.5000 1.4500 0.8200
Tl 1.6200 1.9000 1.3325
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [18.9403]
_cell_length_b [10.7927]
_cell_length_c [7.8047]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K5Ta(TlAs2)2]
_chemical_formula_sum '[K20 Ta4 Tl8 As16]'
_cell_volume [1595.4079]
_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 0.0781 0.5248 0.8066 1
K K1 8 0.2481 0.0548 0.0217 1
K K2 4 0.0212 0.7500 0.3944 1
Ta Ta3 4 0.1631 0.2500 0.4162 1
Tl Tl4 4 0.0512 0.2500 0.0742 1
Tl Tl5 4 0.1823 0.7500 0.1811 1
As As6 8 0.1014 0.0615 0.3029 1
As As7 4 0.1630 0.2500 0.7365 1
As As8 4 0.2081 0.7500 0.8287 1
] | 1.521 | 0.16778819635962494 |
MP | Al2O3 | data_[Al40O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.9487]
_cell_length_b [9.9873]
_cell_length_c [10.9776]
_cell_angle_alpha [87.9889]
_cell_angle_beta [85.5557]
_cell_angle_gamma [86.0281]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Al2O3]
_chemical_formula_sum '[Al40 O60]'
_cell_volume [1084.3695]
_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
[
Al Al0 1 0.0079 0.4005 0.4827 1
Al Al1 1 0.0475 0.5114 0.2234 1
Al Al2 1 0.0802 0.0721 0.4086 1
Al Al3 1 0.0842 0.7491 0.9940 1
Al Al4 1 0.1411 0.2383 0.1392 1
Al Al5 1 0.1450 0.6189 0.5097 1
Al Al6 1 0.1451 0.2488 0.8901 1
Al Al7 1 0.1902 0.7785 0.7507 1
Al Al8 1 0.2149 0.0981 0.6881 1
Al Al9 1 0.2302 0.9325 0.1653 1
Al Al10 1 0.2660 0.3104 0.3781 1
Al Al11 1 0.3198 0.6127 0.0953 1
Al Al12 1 0.3381 0.8567 0.3909 1
Al Al13 1 0.3811 0.5923 0.8227 1
Al Al14 1 0.4014 0.3455 0.9377 1
Al Al15 1 0.4082 0.3582 0.6216 1
Al Al16 1 0.4213 0.5620 0.3740 1
Al Al17 1 0.4415 0.1474 0.1862 1
Al Al18 1 0.4451 0.8435 0.6720 1
Al Al19 1 0.4539 0.0903 0.4895 1
Al Al20 1 0.4543 0.0854 0.8418 1
Al Al21 1 0.4995 0.8409 0.0189 1
Al Al22 1 0.5763 0.4342 0.1446 1
Al Al23 1 0.6330 0.9037 0.2283 1
Al Al24 1 0.6421 0.6124 0.9009 1
Al Al25 1 0.6550 0.7359 0.4772 1
Al Al26 1 0.6859 0.1197 0.0175 1
Al Al27 1 0.6891 0.3261 0.7708 1
Al Al28 1 0.6963 0.0281 0.6643 1
Al Al29 1 0.7130 0.2437 0.5114 1
Al Al30 1 0.7336 0.6000 0.6745 1
Al Al31 1 0.7526 0.5164 0.3678 1
Al Al32 1 0.7872 0.6645 0.1115 1
Al Al33 1 0.8201 0.9828 0.3538 1
Al Al34 1 0.8507 0.2626 0.2546 1
Al Al35 1 0.8623 0.8381 0.8604 1
Al Al36 1 0.8991 0.3041 0.0029 1
Al Al37 1 0.9345 0.0189 0.0817 1
Al Al38 1 0.9927 0.9083 0.6021 1
Al Al39 1 0.9970 0.3946 0.7380 1
O O40 1 0.0050 0.3979 0.8965 1
O O41 1 0.0233 0.1432 0.2585 1
O O42 1 0.0400 0.8446 0.8363 1
O O43 1 0.0406 0.1638 0.0094 1
O O44 1 0.0683 0.5392 0.3866 1
O O45 1 0.0794 0.4787 0.6070 1
O O46 1 0.0879 0.2330 0.7363 1
O O47 1 0.0880 0.9036 0.0821 1
O O48 1 0.0924 0.7519 0.6102 1
O O49 1 0.1141 0.2513 0.4514 1
O O50 1 0.1153 0.0302 0.5746 1
O O51 1 0.1407 0.6218 0.1232 1
O O52 1 0.1948 0.9413 0.3318 1
O O53 1 0.1993 0.3661 0.2390 1
O O54 1 0.2208 0.6759 0.8917 1
O O55 1 0.2367 0.3197 0.0025 1
O O56 1 0.2830 0.9264 0.7311 1
O O57 1 0.2834 0.1001 0.1414 1
O O58 1 0.2848 0.1365 0.8386 1
O O59 1 0.2932 0.6871 0.4212 1
O O60 1 0.3396 0.7950 0.0928 1
O O61 1 0.3433 0.4307 0.4674 1
O O62 1 0.3461 0.4257 0.7677 1
O O63 1 0.3506 0.1902 0.5980 1
O O64 1 0.3523 0.6893 0.6859 1
O O65 1 0.4013 0.1804 0.3501 1
O O66 1 0.4137 0.9195 0.5149 1
O O67 1 0.4179 0.5176 0.9772 1
O O68 1 0.4289 0.5371 0.2130 1
O O69 1 0.4546 0.8916 0.2703 1
O O70 1 0.4984 0.2917 0.0882 1
O O71 1 0.5058 0.7361 0.8918 1
O O72 1 0.5213 0.0125 0.9750 1
O O73 1 0.5263 0.2456 0.8374 1
O O74 1 0.5405 0.9783 0.7344 1
O O75 1 0.5811 0.3614 0.5704 1
O O76 1 0.5837 0.6137 0.3903 1
O O77 1 0.6035 0.5077 0.7824 1
O O78 1 0.6040 0.7464 0.6303 1
O O79 1 0.6040 0.0698 0.1707 1
O O80 1 0.6196 0.0857 0.5269 1
O O81 1 0.6413 0.7839 0.1082 1
O O82 1 0.6863 0.8730 0.3826 1
O O83 1 0.6889 0.3931 0.2626 1
O O84 1 0.6892 0.5358 0.0441 1
O O85 1 0.7538 0.2711 0.9180 1
O O86 1 0.7601 0.1909 0.6676 1
O O87 1 0.7775 0.6892 0.8120 1
O O88 1 0.7797 0.1563 0.3717 1
O O89 1 0.7903 0.6158 0.5090 1
O O90 1 0.8149 0.9876 0.9592 1
O O91 1 0.8155 0.1850 0.1143 1
O O92 1 0.8300 0.4333 0.6993 1
O O93 1 0.8338 0.9315 0.2026 1
O O94 1 0.8384 0.9191 0.6968 1
O O95 1 0.8481 0.3698 0.4334 1
O O96 1 0.8587 0.5995 0.2467 1
O O97 1 0.9075 0.7225 0.0038 1
O O98 1 0.9459 0.9515 0.4519 1
O O99 1 0.9656 0.3738 0.1519 1
] | 3.876 | 0.42757859900717043 |
MP | CdI2 | data_[Cd15I30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.3431]
_cell_length_b [4.3431]
_cell_length_c [110.4033]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [CdI2]
_chemical_formula_sum '[Cd15 I30]'
_cell_volume [1803.4994]
_cell_formula_units_Z [15]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1 0.0000 0.0000 0.0167 1
Cd Cd1 1 0.0000 0.0000 0.1500 1
Cd Cd2 1 0.0000 0.0000 0.2833 1
Cd Cd3 1 0.0000 0.0000 0.4167 1
Cd Cd4 1 0.0000 0.0000 0.5500 1
Cd Cd5 1 0.0000 0.0000 0.6833 1
Cd Cd6 1 0.0000 0.0000 0.8167 1
Cd Cd7 1 0.3333 0.6667 0.0833 1
Cd Cd8 1 0.3333 0.6667 0.2167 1
Cd Cd9 1 0.3333 0.6667 0.3500 1
Cd Cd10 1 0.3333 0.6667 0.4833 1
Cd Cd11 1 0.3333 0.6667 0.6167 1
Cd Cd12 1 0.3333 0.6667 0.7500 1
Cd Cd13 1 0.3333 0.6667 0.8833 1
Cd Cd14 1 0.3333 0.6667 0.9500 1
I I15 1 0.0000 0.0000 0.0677 1
I I16 1 0.0000 0.0000 0.2010 1
I I17 1 0.0000 0.0000 0.3343 1
I I18 1 0.0000 0.0000 0.4677 1
I I19 1 0.0000 0.0000 0.6010 1
I I20 1 0.0000 0.0000 0.7343 1
I I21 1 0.0000 0.0000 0.8677 1
I I22 1 0.0000 0.0000 0.9343 1
I I23 1 0.3333 0.6667 0.0010 1
I I24 1 0.3333 0.6667 0.1343 1
I I25 1 0.3333 0.6667 0.2677 1
I I26 1 0.3333 0.6667 0.4010 1
I I27 1 0.3333 0.6667 0.5344 1
I I28 1 0.3333 0.6667 0.6677 1
I I29 1 0.3333 0.6667 0.8010 1
I I30 1 0.6667 0.3333 0.0323 1
I I31 1 0.6667 0.3333 0.0990 1
I I32 1 0.6667 0.3333 0.1657 1
I I33 1 0.6667 0.3333 0.2323 1
I I34 1 0.6667 0.3333 0.2990 1
I I35 1 0.6667 0.3333 0.3656 1
I I36 1 0.6667 0.3333 0.4323 1
I I37 1 0.6667 0.3333 0.4990 1
I I38 1 0.6667 0.3333 0.5657 1
I I39 1 0.6667 0.3333 0.6323 1
I I40 1 0.6667 0.3333 0.6990 1
I I41 1 0.6667 0.3333 0.7657 1
I I42 1 0.6667 0.3333 0.8323 1
I I43 1 0.6667 0.3333 0.8990 1
I I44 1 0.6667 0.3333 0.9656 1
] | 2.332 | 0.2572531715388858 |
MP | Sr2Ti6N2O11 | data_[Sr4Ti12N4O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ti 1.5400 1.4000 0.8517
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [15.1248]
_cell_length_b [3.8535]
_cell_length_c [9.3363]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.3247]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Sr2Ti6N2O11]
_chemical_formula_sum '[Sr4 Ti12 N4 O22]'
_cell_volume [536.9641]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0558 0.5000 0.7576 1
Sr Sr1 2 0.4607 0.0000 0.2229 1
Ti Ti2 2 0.1254 0.0000 0.0775 1
Ti Ti3 2 0.1688 0.0000 0.4338 1
Ti Ti4 2 0.2398 0.0000 0.7685 1
Ti Ti5 2 0.2712 0.5000 0.2356 1
Ti Ti6 2 0.3371 0.5000 0.5726 1
Ti Ti7 2 0.3805 0.5000 0.9006 1
N N8 2 0.1626 0.0000 0.9021 1
N N9 2 0.2704 0.5000 0.7519 1
O O10 2 0.0022 0.0000 0.0093 1
O O11 2 0.0671 0.0000 0.3060 1
O O12 2 0.1312 0.0000 0.6114 1
O O13 2 0.1422 0.5000 0.1217 1
O O14 2 0.2043 0.5000 0.4275 1
O O15 2 0.2435 0.0000 0.2423 1
O O16 2 0.3073 0.0000 0.5654 1
O O17 2 0.3402 0.5000 0.0935 1
O O18 2 0.3690 0.0000 0.8964 1
O O19 2 0.3752 0.5000 0.3825 1
O O20 2 0.4405 0.5000 0.7090 1
] | 1.758 | 0.1939327082184225 |
MP | CrCl3 | data_[Cr4Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.0609]
_cell_length_b [10.4959]
_cell_length_c [6.5808]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3816]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CrCl3]
_chemical_formula_sum '[Cr4 Cl12]'
_cell_volume [399.5178]
_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 0.0000 0.1667 0.0000 1
Cl Cl1 8 0.2486 0.3203 0.2124 1
Cl Cl2 4 0.2091 0.0000 0.2131 1
] | 0.147 | 0.016216216216216217 |
MP | Co3As2(HO)16 | data_[Co6As4H32O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.3094]
_cell_length_b [13.4916]
_cell_length_c [4.7689]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5457]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Co3As2(HO)16]
_chemical_formula_sum '[Co6 As4 H32 O32]'
_cell_volume [642.0476]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.0000 0.3837 0.0000 1
Co Co1 2 0.0000 0.0000 0.0000 1
As As2 4 0.1842 0.5000 0.6222 1
H H3 8 0.0407 0.2147 0.2828 1
H H4 8 0.1189 0.0777 0.6446 1
H H5 8 0.1265 0.2990 0.4864 1
H H6 8 0.1819 0.1265 0.9549 1
O O7 8 0.0942 0.1109 0.8144 1
O O8 8 0.0995 0.2725 0.2853 1
O O9 8 0.1616 0.3901 0.7922 1
O O10 4 0.0879 0.5000 0.2716 1
O O11 4 0.1489 0.0000 0.3975 1
] | 2.883 | 0.3180364037506895 |
MP | AsSeS2(NF3)2 | data_[As8Se8S16N16F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.2251]
_cell_length_b [16.4355]
_cell_length_c [13.5714]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.7310]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AsSeS2(NF3)2]
_chemical_formula_sum '[As8 Se8 S16 N16 F48]'
_cell_volume [1728.2930]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
As As0 4 0.0708 0.5581 0.8063 1
As As1 4 0.3935 0.6548 0.6375 1
Se Se2 4 0.2188 0.1164 0.0934 1
Se Se3 4 0.3282 0.2077 0.4691 1
S S4 4 0.0420 0.6903 0.2414 1
S S5 4 0.1563 0.2021 0.5266 1
S S6 4 0.3898 0.1145 0.0363 1
S S7 4 0.4111 0.6014 0.1957 1
N N8 4 0.0246 0.6900 0.1170 1
N N9 4 0.1415 0.1979 0.3011 1
N N10 4 0.4052 0.1076 0.2617 1
N N11 4 0.4281 0.6033 0.3197 1
F F12 4 0.0425 0.6270 0.8914 1
F F13 4 0.0457 0.1290 0.8311 1
F F14 4 0.0933 0.0080 0.2153 1
F F15 4 0.1287 0.0120 0.7624 1
F F16 4 0.1819 0.0114 0.4383 1
F F17 4 0.1868 0.6388 0.5868 1
F F18 4 0.2656 0.6072 0.8708 1
F F19 4 0.3146 0.7418 0.5361 1
F F20 4 0.3460 0.5924 0.5118 1
F F21 4 0.3983 0.1752 0.8094 1
F F22 4 0.4503 0.7196 0.7689 1
F F23 4 0.4765 0.5708 0.7441 1
] | 1.521 | 0.16778819635962494 |
MP | V2Te2O9 | data_[V8Te8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3643]
_cell_length_b [9.7536]
_cell_length_c [10.2545]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.1598]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [V2Te2O9]
_chemical_formula_sum '[V8 Te8 O36]'
_cell_volume [733.5839]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.0051 0.2482 0.4593 1
V V1 4 0.2922 0.0332 0.2681 1
Te Te2 4 0.1363 0.5187 0.2909 1
Te Te3 4 0.4475 0.7217 0.5631 1
O O4 4 0.0652 0.1348 0.3088 1
O O5 4 0.0810 0.1408 0.5748 1
O O6 4 0.0947 0.5617 0.6734 1
O O7 4 0.1657 0.6515 0.4308 1
O O8 4 0.1948 0.1413 0.9473 1
O O9 4 0.2378 0.6944 0.1259 1
O O10 4 0.3507 0.5488 0.9028 1
O O11 4 0.4127 0.1967 0.2826 1
O O12 4 0.4444 0.5454 0.6480 1
] | 2.28 | 0.25151682294539435 |
MP | Ti3Bi6WO18 | data_[Ti3Bi6W1O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Bi 2.0200 1.6000 1.0350
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.4078]
_cell_length_b [5.4538]
_cell_length_c [13.0668]
_cell_angle_alpha [89.5904]
_cell_angle_beta [78.2105]
_cell_angle_gamma [89.9319]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ti3Bi6WO18]
_chemical_formula_sum '[Ti3 Bi6 W1 O18]'
_cell_volume [377.2426]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 1 0.3378 0.5512 0.8192 1
Ti Ti1 1 0.6644 0.0424 0.1759 1
Ti Ti2 1 0.8424 0.0461 0.8222 1
Bi Bi3 1 0.0200 0.0120 0.3980 1
Bi Bi4 1 0.2713 0.0039 0.9840 1
Bi Bi5 1 0.4232 0.0012 0.6018 1
Bi Bi6 1 0.5657 0.5069 0.3997 1
Bi Bi7 1 0.7561 0.4914 0.9835 1
Bi Bi8 1 0.9699 0.5037 0.6022 1
W W9 1 0.1682 0.5528 0.1709 1
O O10 1 0.0308 0.5549 0.3149 1
O O11 1 0.0373 0.7830 0.8644 1
O O12 1 0.0976 0.2863 0.8677 1
O O13 1 0.2431 0.7698 0.4985 1
O O14 1 0.2544 0.2714 0.4986 1
O O15 1 0.3166 0.5878 0.0101 1
O O16 1 0.3508 0.5557 0.6821 1
O O17 1 0.3635 0.8577 0.1791 1
O O18 1 0.4536 0.3610 0.1786 1
O O19 1 0.5311 0.8653 0.8333 1
O O20 1 0.6325 0.3682 0.8330 1
O O21 1 0.6622 0.0640 0.3146 1
O O22 1 0.6737 0.0874 0.0040 1
O O23 1 0.7430 0.7695 0.5015 1
O O24 1 0.7522 0.2712 0.5026 1
O O25 1 0.8996 0.7813 0.1389 1
O O26 1 0.9679 0.0589 0.6846 1
O O27 1 0.9711 0.2880 0.1360 1
] | 2.23 | 0.2460011031439603 |
MP | Sn2P2O7 | data_[Sn8P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3906]
_cell_length_b [11.7696]
_cell_length_c [11.8808]
_cell_angle_alpha [102.1805]
_cell_angle_beta [99.1360]
_cell_angle_gamma [98.7357]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sn2P2O7]
_chemical_formula_sum '[Sn8 P8 O28]'
_cell_volume [713.9147]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 2 0.1690 0.8490 0.9765 1
Sn Sn1 2 0.2283 0.3638 0.4680 1
Sn Sn2 2 0.2688 0.4994 0.1428 1
Sn Sn3 2 0.3147 0.0556 0.6315 1
P P4 2 0.1755 0.7205 0.3507 1
P P5 2 0.2046 0.2694 0.8548 1
P P6 2 0.2870 0.1161 0.2543 1
P P7 2 0.3128 0.6732 0.7440 1
O O8 2 0.0453 0.2703 0.5832 1
O O9 2 0.0809 0.7507 0.2249 1
O O10 2 0.1128 0.0833 0.1314 1
O O11 2 0.1478 0.2563 0.9752 1
O O12 2 0.1489 0.6808 0.8393 1
O O13 2 0.1566 0.6252 0.6187 1
O O14 2 0.1737 0.1913 0.3463 1
O O15 2 0.2416 0.5966 0.3215 1
O O16 2 0.3392 0.1713 0.8018 1
O O17 2 0.3438 0.3943 0.8613 1
O O18 2 0.3530 0.0041 0.2871 1
O O19 2 0.4122 0.8159 0.4134 1
O O20 2 0.4391 0.8115 0.7574 1
O O21 2 0.4660 0.3927 0.2383 1
] | 3.59 | 0.39602868174296746 |
MP | Li7Mn2(CoO4)3 | data_[Li7Mn2Co3O12]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.9071]
_cell_length_b [6.4924]
_cell_length_c [6.5648]
_cell_angle_alpha [71.8738]
_cell_angle_beta [64.0661]
_cell_angle_gamma [77.0986]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li7Mn2(CoO4)3]
_chemical_formula_sum '[Li7 Mn2 Co3 O12]'
_cell_volume [214.0576]
_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 0.0977 0.3269 0.6597 1
Li Li1 2 0.2560 0.0040 0.9968 1
Li Li2 2 0.4262 0.6738 0.3325 1
Li Li3 1 0.5000 0.0000 0.5000 1
Mn Mn4 2 0.3348 0.3310 0.1721 1
Co Co5 2 0.1718 0.6749 0.8248 1
Co Co6 1 0.0000 0.0000 0.5000 1
O O7 2 0.0132 0.6649 0.6043 1
O O8 2 0.1147 0.9819 0.7447 1
O O9 2 0.2068 0.3486 0.9323 1
O O10 2 0.3173 0.6554 0.0660 1
O O11 2 0.3623 0.0228 0.2518 1
O O12 2 0.4592 0.3379 0.3937 1
] | 0.794 | 0.08758963044677331 |
MP | V3OF11 | data_[V3O1F11]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.4295]
_cell_length_b [5.9901]
_cell_length_c [7.3259]
_cell_angle_alpha [94.5492]
_cell_angle_beta [99.2488]
_cell_angle_gamma [97.5218]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [V3OF11]
_chemical_formula_sum '[V3 O1 F11]'
_cell_volume [231.9099]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 1 0.3737 0.8297 0.6292 1
V V1 1 0.6036 0.1596 0.3665 1
V V2 1 0.9419 0.0118 0.9710 1
O O3 1 0.6675 0.0167 0.8404 1
F F4 1 0.1142 0.8949 0.7772 1
F F5 1 0.1259 0.2761 0.9637 1
F F6 1 0.1349 0.7102 0.4417 1
F F7 1 0.3638 0.1343 0.5411 1
F F8 1 0.3832 0.9928 0.1756 1
F F9 1 0.4536 0.5990 0.7464 1
F F10 1 0.5332 0.4212 0.2861 1
F F11 1 0.6275 0.8446 0.4770 1
F F12 1 0.8598 0.2666 0.5461 1
F F13 1 0.8722 0.1218 0.2039 1
F F14 1 0.9285 0.7366 0.0411 1
] | 1.856 | 0.20474351902923332 |
MP | KFeSn3O8 | data_[K2Fe2Sn6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Fe 1.8300 1.4000 0.8525
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [14.8485]
_cell_length_b [3.2092]
_cell_length_c [10.5652]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.5996]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [KFeSn3O8]
_chemical_formula_sum '[K2 Fe2 Sn6 O16]'
_cell_volume [358.4740]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0009 0.5000 0.9981 1
Fe Fe1 2 0.1506 0.5000 0.8146 1
Sn Sn2 2 0.1638 0.0000 0.5204 1
Sn Sn3 2 0.3403 0.5000 0.4921 1
Sn Sn4 2 0.3424 0.0000 0.1697 1
O O5 2 0.0398 0.5000 0.3731 1
O O6 2 0.1509 0.0000 0.9462 1
O O7 2 0.1646 0.0000 0.7108 1
O O8 2 0.2035 0.0000 0.3604 1
O O9 2 0.2992 0.5000 0.6489 1
O O10 2 0.3347 0.5000 0.2920 1
O O11 2 0.3482 0.5000 0.0465 1
O O12 2 0.4612 0.0000 0.6271 1
] | 1.419 | 0.1565361279646994 |
MP | Bi2Ru3(CO)9 | data_[Bi8Ru12C36O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Ru 2.2000 1.3000 0.6610
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.2283]
_cell_length_b [9.4670]
_cell_length_c [23.4503]
_cell_angle_alpha [86.2497]
_cell_angle_beta [88.3714]
_cell_angle_gamma [64.2732]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Bi2Ru3(CO)9]
_chemical_formula_sum '[Bi8 Ru12 C36 O36]'
_cell_volume [1841.6966]
_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
[
Bi Bi0 2 0.0732 0.6632 0.9624 1
Bi Bi1 2 0.1084 0.6358 0.4663 1
Bi Bi2 2 0.1089 0.8100 0.2872 1
Bi Bi3 2 0.2042 0.7114 0.7826 1
Ru Ru4 2 0.0433 0.3019 0.1494 1
Ru Ru5 2 0.0928 0.2293 0.6277 1
Ru Ru6 2 0.1519 0.8603 0.8854 1
Ru Ru7 2 0.1737 0.8572 0.3988 1
Ru Ru8 2 0.2561 0.5387 0.3608 1
Ru Ru9 2 0.3053 0.5092 0.8802 1
C C10 2 0.0273 0.0708 0.3891 1
C C11 2 0.0339 0.5035 0.1519 1
C C12 2 0.0499 0.9649 0.1137 1
C C13 2 0.1386 0.2227 0.2230 1
C C14 2 0.1407 0.3508 0.6778 1
C C15 2 0.2356 0.2371 0.5681 1
C C16 2 0.2409 0.8865 0.9547 1
C C17 2 0.2434 0.1989 0.1094 1
C C18 2 0.2455 0.0280 0.6563 1
C C19 2 0.2479 0.8662 0.4735 1
C C20 2 0.2558 0.9617 0.8381 1
C C21 2 0.2623 0.3435 0.3902 1
C C22 2 0.3066 0.3369 0.9283 1
C C23 2 0.3188 0.4690 0.2853 1
C C24 2 0.3511 0.8720 0.3599 1
C C25 2 0.4244 0.3766 0.8209 1
C C26 2 0.4633 0.4956 0.3860 1
C C27 2 0.4839 0.5197 0.9125 1
O O28 2 0.0266 0.6288 0.1552 1
O O29 2 0.0602 0.7963 0.6168 1
O O30 2 0.1726 0.8538 0.1140 1
O O31 2 0.1734 0.4257 0.7079 1
O O32 2 0.2081 0.1755 0.2661 1
O O33 2 0.2775 0.2183 0.4053 1
O O34 2 0.2988 0.8826 0.5162 1
O O35 2 0.2997 0.9073 0.9945 1
O O36 2 0.3161 0.0337 0.8137 1
O O37 2 0.3164 0.2246 0.9546 1
O O38 2 0.3379 0.2346 0.5373 1
O O39 2 0.3469 0.9062 0.6708 1
O O40 2 0.3708 0.1325 0.0901 1
O O41 2 0.3708 0.4094 0.2426 1
O O42 2 0.4024 0.4790 0.0677 1
O O43 2 0.4068 0.5352 0.5988 1
O O44 2 0.4638 0.8763 0.3382 1
O O45 2 0.4921 0.7160 0.2101 1
] | 2.102 | 0.23188086045228903 |
MP | TeMo3Se7I6 | data_[Te4Mo12Se28I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
Se 2.5500 1.1500 1.0133
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.2270]
_cell_length_b [13.2732]
_cell_length_c [18.5548]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.8147]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TeMo3Se7I6]
_chemical_formula_sum '[Te4 Mo12 Se28 I24]'
_cell_volume [2548.6827]
_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 4 0.4490 0.2310 0.1637 1
Mo Mo1 4 0.0697 0.6386 0.2312 1
Mo Mo2 4 0.0969 0.6528 0.7239 1
Mo Mo3 4 0.2946 0.7203 0.2261 1
Se Se4 4 0.0890 0.2487 0.3768 1
Se Se5 4 0.0977 0.2346 0.7517 1
Se Se6 4 0.1549 0.5928 0.1252 1
Se Se7 4 0.1841 0.6551 0.6140 1
Se Se8 4 0.2279 0.7411 0.3394 1
Se Se9 4 0.2758 0.5286 0.2526 1
Se Se10 4 0.3227 0.5827 0.7347 1
I I11 4 0.0144 0.2174 0.5221 1
I I12 4 0.0495 0.5245 0.3580 1
I I13 4 0.1211 0.5144 0.8461 1
I I14 4 0.4150 0.0740 0.0572 1
I I15 4 0.4415 0.1077 0.5611 1
I I16 4 0.4910 0.6859 0.1629 1
] | 1.07 | 0.11803640375068948 |
MP | LiMnPO5 | data_[Li4Mn4P4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7077]
_cell_length_b [6.9422]
_cell_length_c [8.0134]
_cell_angle_alpha [89.7997]
_cell_angle_beta [88.7032]
_cell_angle_gamma [63.6892]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiMnPO5]
_chemical_formula_sum '[Li4 Mn4 P4 O20]'
_cell_volume [334.3977]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.2218 0.7229 0.9329 1
Li Li1 2 0.2891 0.2035 0.5662 1
Mn Mn2 2 0.2464 0.0029 0.2471 1
Mn Mn3 2 0.2464 0.5033 0.2521 1
P P4 2 0.2399 0.2465 0.9155 1
P P5 2 0.2613 0.7548 0.5837 1
O O6 2 0.0608 0.9162 0.6885 1
O O7 2 0.0792 0.3600 0.7716 1
O O8 2 0.1357 0.1326 0.0306 1
O O9 2 0.1979 0.6046 0.4803 1
O O10 2 0.2312 0.2577 0.3312 1
O O11 2 0.2674 0.7442 0.1678 1
O O12 2 0.2889 0.4102 0.0159 1
O O13 2 0.3561 0.8810 0.4715 1
O O14 2 0.4293 0.6288 0.7203 1
O O15 2 0.4460 0.0782 0.8199 1
] | 0.205 | 0.022614451185879757 |
MP | Li5Mn3O8 | data_[Li5Mn3O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [2.9441]
_cell_length_b [6.4540]
_cell_length_c [7.8557]
_cell_angle_alpha [89.8699]
_cell_angle_beta [82.3923]
_cell_angle_gamma [77.4140]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li5Mn3O8]
_chemical_formula_sum '[Li5 Mn3 O8]'
_cell_volume [144.3460]
_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 0.2405 0.6424 0.3724 1
Li Li1 2 0.3137 0.1158 0.8519 1
Li Li2 1 0.5000 0.0000 0.5000 1
Mn Mn3 2 0.0251 0.7555 0.7394 1
Mn Mn4 1 0.5000 0.5000 0.0000 1
O O5 2 0.0952 0.9610 0.3061 1
O O6 2 0.1586 0.4484 0.8174 1
O O7 2 0.3850 0.3105 0.4156 1
O O8 2 0.4429 0.7943 0.9109 1
] | 1.031 | 0.11373414230557087 |
MP | AgB10H26C6N | data_[Ag4B40H104C24N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.6115]
_cell_length_b [7.4334]
_cell_length_c [22.9581]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.4124]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AgB10H26C6N]
_chemical_formula_sum '[Ag4 B40 H104 C24 N4]'
_cell_volume [1618.1766]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.4014 0.0385 0.6984 1
B B1 4 0.1731 0.5369 0.6717 1
B B2 4 0.2235 0.6577 0.6086 1
B B3 4 0.2258 0.0846 0.1112 1
B B4 4 0.2375 0.7480 0.1775 1
B B5 4 0.3113 0.1304 0.1871 1
B B6 4 0.3437 0.5930 0.7164 1
B B7 4 0.3821 0.5408 0.5982 1
B B8 4 0.3929 0.1697 0.1280 1
B B9 4 0.3933 0.7155 0.6532 1
B B10 4 0.4667 0.0031 0.1744 1
H H11 4 0.0252 0.2111 0.3837 1
H H12 4 0.0292 0.1151 0.6644 1
H H13 4 0.0605 0.5073 0.6861 1
H H14 4 0.0835 0.5461 0.9421 1
H H15 4 0.0855 0.5147 0.4363 1
H H16 4 0.0968 0.6856 0.7919 1
H H17 4 0.1157 0.1440 0.2985 1
H H18 4 0.1177 0.1602 0.4803 1
H H19 4 0.1351 0.7109 0.8692 1
H H20 4 0.1384 0.1674 0.0783 1
H H21 4 0.1549 0.7284 0.5660 1
H H22 4 0.1819 0.6176 0.1948 1
H H23 4 0.1880 0.0990 0.8480 1
H H24 4 0.2313 0.0800 0.9852 1
H H25 4 0.2609 0.5908 0.4357 1
H H26 4 0.2687 0.0473 0.3401 1
H H27 4 0.2904 0.2412 0.2243 1
H H28 4 0.3099 0.5624 0.0102 1
H H29 4 0.3284 0.2011 0.8962 1
H H30 4 0.3485 0.5721 0.9371 1
H H31 4 0.3739 0.6173 0.7692 1
H H32 4 0.3757 0.1311 0.4787 1
H H33 4 0.4096 0.5135 0.3051 1
H H34 4 0.4352 0.5633 0.5550 1
H H35 4 0.4432 0.2016 0.6076 1
H H36 4 0.4816 0.6693 0.1482 1
C C37 4 0.0841 0.6222 0.8340 1
C C38 4 0.1543 0.0607 0.3374 1
C C39 4 0.1546 0.0701 0.4482 1
C C40 4 0.1960 0.0283 0.9404 1
C C41 4 0.2180 0.1587 0.8920 1
C C42 4 0.3062 0.0140 0.4690 1
N N43 4 0.1302 0.1719 0.3903 1
] | 4.0 | 0.441257584114727 |
MP | Li2CrFeO4 | data_[Li4Cr2Fe2O8]
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
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.8918]
_cell_length_b [2.9747]
_cell_length_c [5.1524]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.9736]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li2CrFeO4]
_chemical_formula_sum '[Li4 Cr2 Fe2 O8]'
_cell_volume [149.3191]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2492 0.5000 0.7488 1
Cr Cr1 2 0.0000 0.0000 0.5000 1
Fe Fe2 2 0.0000 0.5000 0.0000 1
O O3 4 0.1128 0.5000 0.3724 1
O O4 4 0.1143 0.0000 0.8698 1
] | 1.68 | 0.18532818532818532 |
MP | Mg2BP3(H3O7)2 | data_[Mg8B4P12H24O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.1828]
_cell_length_b [8.7596]
_cell_length_c [16.4804]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Mg2BP3(H3O7)2]
_chemical_formula_sum '[Mg8 B4 P12 H24 O56]'
_cell_volume [1036.9150]
_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 0.1796 0.3033 0.2081 1
Mg Mg1 4 0.1814 0.6735 0.1944 1
B B2 4 0.1542 0.9165 0.5824 1
P P3 4 0.0129 0.4960 0.3616 1
P P4 4 0.0489 0.0010 0.7348 1
P P5 4 0.1350 0.9722 0.4167 1
H H6 4 0.0875 0.6937 0.5820 1
H H7 4 0.1895 0.3946 0.5384 1
H H8 4 0.1923 0.1618 0.8337 1
H H9 4 0.2033 0.4871 0.9084 1
H H10 4 0.2088 0.8433 0.8676 1
H H11 4 0.2334 0.2217 0.5433 1
O O12 4 0.0130 0.9795 0.6400 1
O O13 4 0.0228 0.4766 0.1448 1
O O14 4 0.0269 0.3445 0.3153 1
O O15 4 0.0279 0.6361 0.3065 1
O O16 4 0.0627 0.9407 0.5032 1
O O17 4 0.1469 0.5094 0.7263 1
O O18 4 0.1536 0.1536 0.7470 1
O O19 4 0.1607 0.8645 0.7667 1
O O20 4 0.1677 0.5017 0.4307 1
O O21 4 0.1698 0.9956 0.0870 1
O O22 4 0.1937 0.7564 0.5980 1
O O23 4 0.2083 0.3111 0.5772 1
O O24 4 0.2150 0.1519 0.8967 1
O O25 4 0.2357 0.1326 0.4225 1
] | 5.346 | 0.5897407611693326 |
MP | Cs2Mn(PO3)4 | data_[Cs8Mn4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1220]
_cell_length_b [13.4683]
_cell_length_c [12.7962]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.4075]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs2Mn(PO3)4]
_chemical_formula_sum '[Cs8 Mn4 P16 O48]'
_cell_volume [1253.7064]
_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
[
Cs Cs0 4 0.0691 0.6248 0.1564 1
Cs Cs1 4 0.4417 0.6202 0.8638 1
Mn Mn2 4 0.2533 0.6443 0.5127 1
P P3 4 0.0547 0.0749 0.8794 1
P P4 4 0.0742 0.1746 0.6700 1
P P5 4 0.3944 0.1873 0.2984 1
P P6 4 0.4176 0.0925 0.0874 1
O O7 4 0.0409 0.0901 0.7501 1
O O8 4 0.0516 0.5352 0.3952 1
O O9 4 0.0865 0.6415 0.6105 1
O O10 4 0.1055 0.7285 0.8972 1
O O11 4 0.1636 0.1227 0.6056 1
O O12 4 0.2102 0.2487 0.7711 1
O O13 4 0.2571 0.1196 0.9598 1
O O14 4 0.3510 0.1606 0.1652 1
O O15 4 0.3878 0.0985 0.3661 1
O O16 4 0.4084 0.6373 0.4065 1
O O17 4 0.4139 0.5153 0.6157 1
O O18 4 0.4383 0.7464 0.6519 1
] | 4.655 | 0.5135135135135136 |
MP | CrBi8O15 | data_[Cr4Bi32O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.8020]
_cell_length_b [12.0708]
_cell_length_c [14.0621]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.9242]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CrBi8O15]
_chemical_formula_sum '[Cr4 Bi32 O60]'
_cell_volume [1614.9038]
_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 2 0.2685 0.2500 0.7552 1
Cr Cr1 2 0.3553 0.7500 0.5182 1
Bi Bi2 4 0.0191 0.0791 0.1234 1
Bi Bi3 4 0.0486 0.5597 0.3892 1
Bi Bi4 4 0.3123 0.6002 0.7609 1
Bi Bi5 4 0.3281 0.0712 0.0114 1
Bi Bi6 4 0.3369 0.0887 0.5181 1
Bi Bi7 4 0.3408 0.5733 0.2448 1
Bi Bi8 2 0.0093 0.2500 0.3533 1
Bi Bi9 2 0.0379 0.7500 0.1263 1
Bi Bi10 2 0.3353 0.7500 0.0234 1
Bi Bi11 2 0.3442 0.2500 0.2639 1
O O12 4 0.0658 0.5687 0.7004 1
O O13 4 0.1032 0.0723 0.9834 1
O O14 4 0.1151 0.5813 0.1976 1
O O15 4 0.1243 0.0472 0.5209 1
O O16 4 0.2562 0.0231 0.3754 1
O O17 4 0.2815 0.1033 0.1690 1
O O18 4 0.2852 0.5680 0.9020 1
O O19 4 0.3360 0.1368 0.7154 1
O O20 4 0.3905 0.5765 0.0977 1
O O21 4 0.4385 0.6371 0.5743 1
O O22 2 0.0934 0.2500 0.7126 1
O O23 2 0.1021 0.2500 0.2301 1
O O24 2 0.1074 0.7500 0.9884 1
O O25 2 0.1883 0.7500 0.5267 1
O O26 2 0.1936 0.7500 0.7587 1
O O27 2 0.2697 0.2500 0.4646 1
O O28 2 0.2850 0.7500 0.1777 1
O O29 2 0.3024 0.2500 0.8776 1
O O30 2 0.3629 0.7500 0.4016 1
O O31 2 0.4688 0.7500 0.8094 1
] | 1.96 | 0.21621621621621623 |
MP | Li2VF6 | data_[Li16V8F48]
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 [P1]
_cell_length_a [9.8739]
_cell_length_b [9.9616]
_cell_length_c [11.3016]
_cell_angle_alpha [115.9205]
_cell_angle_beta [115.7556]
_cell_angle_gamma [90.1412]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2VF6]
_chemical_formula_sum '[Li16 V8 F48]'
_cell_volume [874.6958]
_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 1 0.1263 0.8750 0.7527 1
Li Li1 1 0.1902 0.6807 0.3639 1
Li Li2 1 0.2950 0.8077 0.1271 1
Li Li3 1 0.2979 0.3128 0.1169 1
Li Li4 1 0.3219 0.3014 0.6274 1
Li Li5 1 0.3772 0.6404 0.7630 1
Li Li6 1 0.3828 0.1544 0.2956 1
Li Li7 1 0.6321 0.8887 0.2465 1
Li Li8 1 0.6363 0.3657 0.2461 1
Li Li9 1 0.6778 0.1885 0.8700 1
Li Li10 1 0.6816 0.7007 0.3885 1
Li Li11 1 0.8111 0.3110 0.6249 1
Li Li12 1 0.8539 0.6151 0.1986 1
Li Li13 1 0.8717 0.6423 0.7483 1
Li Li14 1 0.8794 0.1256 0.2525 1
Li Li15 1 0.8990 0.1222 0.7631 1
V V16 1 0.0000 0.5012 0.0005 1
V V17 1 0.0031 0.9971 0.4995 1
V V18 1 0.0047 0.0027 0.0070 1
V V19 1 0.0048 0.4990 0.4977 1
V V20 1 0.4894 0.4938 0.9935 1
V V21 1 0.4972 0.5033 0.5004 1
V V22 1 0.5004 0.0000 0.5024 1
V V23 1 0.5024 0.0029 0.9984 1
F F24 1 0.0046 0.3268 0.3421 1
F F25 1 0.0078 0.5007 0.1732 1
F F26 1 0.0235 0.8150 0.3574 1
F F27 1 0.0236 0.0113 0.8453 1
F F28 1 0.1269 0.6302 0.4907 1
F F29 1 0.1291 0.1315 0.5016 1
F F30 1 0.1321 0.3703 0.9923 1
F F31 1 0.1361 0.8688 0.9983 1
F F32 1 0.1580 0.9791 0.6559 1
F F33 1 0.1723 0.6707 0.1435 1
F F34 1 0.1868 0.4756 0.6372 1
F F35 1 0.1909 0.1680 0.1465 1
F F36 1 0.3268 0.8343 0.8391 1
F F37 1 0.3292 0.5230 0.3554 1
F F38 1 0.3302 0.9951 0.3308 1
F F39 1 0.3427 0.3204 0.8373 1
F F40 1 0.3654 0.6306 0.0083 1
F F41 1 0.3757 0.1369 0.0137 1
F F42 1 0.3791 0.8578 0.4953 1
F F43 1 0.3810 0.3425 0.4903 1
F F44 1 0.4676 0.6523 0.6495 1
F F45 1 0.4683 0.9701 0.1476 1
F F46 1 0.4709 0.1667 0.6455 1
F F47 1 0.4783 0.4561 0.1440 1
F F48 1 0.5031 0.5250 0.8455 1
F F49 1 0.5099 0.3365 0.3301 1
F F50 1 0.5353 0.0442 0.8678 1
F F51 1 0.5416 0.8381 0.3536 1
F F52 1 0.6166 0.1379 0.4890 1
F F53 1 0.6229 0.8687 0.0065 1
F F54 1 0.6336 0.6429 0.5067 1
F F55 1 0.6502 0.3920 0.0123 1
F F56 1 0.6596 0.6759 0.1704 1
F F57 1 0.6775 0.4741 0.6303 1
F F58 1 0.6788 0.1702 0.1635 1
F F59 1 0.6838 0.0161 0.6667 1
F F60 1 0.8207 0.5291 0.3534 1
F F61 1 0.8317 0.0121 0.3372 1
F F62 1 0.8358 0.3137 0.8508 1
F F63 1 0.8418 0.8287 0.8624 1
F F64 1 0.8593 0.6146 0.0128 1
F F65 1 0.8595 0.8675 0.4920 1
F F66 1 0.8717 0.3790 0.5087 1
F F67 1 0.8752 0.1347 0.9948 1
F F68 1 0.9536 0.1625 0.6362 1
F F69 1 0.9806 0.5153 0.8314 1
F F70 1 0.9848 0.0019 0.1608 1
F F71 1 0.9931 0.6712 0.6588 1
] | 1.732 | 0.1910645339216768 |
MP | Bi2Te2Se | data_[Bi6Te6Se3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Te 2.1000 1.4000 1.2933
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.3465]
_cell_length_b [4.3465]
_cell_length_c [32.2689]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Bi2Te2Se]
_chemical_formula_sum '[Bi6 Te6 Se3]'
_cell_volume [527.9413]
_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
[
Bi Bi0 6 0.0000 0.0000 0.3910 1
Te Te1 6 0.0000 0.0000 0.2208 1
Se Se2 3 0.0000 0.0000 0.0000 1
] | 0.544 | 0.060011031439602874 |
MP | ScCu2Ag | data_[Sc2Cu4Ag2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Cu 1.9000 1.3500 0.8200
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.9602]
_cell_length_b [10.9444]
_cell_length_c [15.4400]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [ScCu2Ag]
_chemical_formula_sum '[Sc2 Cu4 Ag2]'
_cell_volume [1683.0988]
_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
[
Sc Sc0 2 0.0000 0.0000 0.0000 1
Cu Cu1 4 0.2488 0.0000 0.0000 1
Ag Ag2 2 0.0000 0.5000 0.5000 1
] | 0.03 | 0.0033094318808604526 |
MP | Mg2B4H22C2S | data_[Mg8B16H88C8S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [7.6391]
_cell_length_b [13.8786]
_cell_length_c [12.5089]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2620]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Mg2B4H22C2S]
_chemical_formula_sum '[Mg8 B16 H88 C8 S4]'
_cell_volume [1290.8245]
_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 0.0147 0.4128 0.4434 1
Mg Mg1 4 0.4652 0.2352 0.2990 1
B B2 4 0.2286 0.1594 0.8269 1
B B3 4 0.2318 0.3311 0.3511 1
B B4 4 0.4440 0.0855 0.3944 1
B B5 4 0.4661 0.1611 0.1200 1
H H6 4 0.0195 0.9969 0.4718 1
H H7 4 0.0246 0.2927 0.5523 1
H H8 4 0.0251 0.4681 0.8446 1
H H9 4 0.0285 0.1023 0.5567 1
H H10 4 0.0479 0.3504 0.9370 1
H H11 4 0.0758 0.9334 0.7010 1
H H12 4 0.0891 0.3503 0.7016 1
H H13 4 0.0953 0.1441 0.7525 1
H H14 4 0.1291 0.2867 0.3952 1
H H15 4 0.2010 0.4169 0.3377 1
H H16 4 0.2119 0.2978 0.2580 1
H H17 4 0.2267 0.1001 0.8991 1
H H18 4 0.2328 0.2403 0.8680 1
H H19 4 0.3119 0.1153 0.3276 1
H H20 4 0.3370 0.7934 0.6372 1
H H21 4 0.3501 0.4118 0.9373 1
H H22 4 0.3578 0.1530 0.7855 1
H H23 4 0.3840 0.3226 0.4098 1
H H24 4 0.3866 0.3587 0.7048 1
H H25 4 0.3894 0.9518 0.9689 1
H H26 4 0.4087 0.9191 0.5900 1
H H27 4 0.4911 0.3503 0.5909 1
C C28 4 0.4404 0.4500 0.0050 1
C C29 4 0.4550 0.3993 0.6512 1
S S30 4 0.3007 0.4909 0.5839 1
] | 5.033 | 0.5552123552123552 |
MP | V5BiO10 | data_[V40Bi8O80]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [9.9643]
_cell_length_b [9.9643]
_cell_length_c [15.3906]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [V5BiO10]
_chemical_formula_sum '[V40 Bi8 O80]'
_cell_volume [1528.1082]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 16 0.1429 0.6689 0.4027 1
V V1 16 0.1463 0.6710 0.2032 1
V V2 8 0.1489 0.6690 0.0000 1
Bi Bi3 4 0.0000 0.0000 0.1120 1
Bi Bi4 4 0.0000 0.0000 0.3180 1
O O5 16 0.0390 0.3383 0.3971 1
O O6 16 0.0431 0.3345 0.1994 1
O O7 16 0.1511 0.8076 0.3031 1
O O8 16 0.1540 0.8067 0.1043 1
O O9 8 0.0457 0.3333 0.0000 1
O O10 8 0.1558 0.7951 0.5000 1
] | 0.019 | 0.002095973524544953 |
MP | VCrO3 | data_[V4Cr4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1093]
_cell_length_b [5.5097]
_cell_length_c [8.8598]
_cell_angle_alpha [74.4080]
_cell_angle_beta [89.8600]
_cell_angle_gamma [62.4157]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [VCrO3]
_chemical_formula_sum '[V4 Cr4 O12]'
_cell_volume [210.7372]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 1 0.2770 0.4482 0.4280 1
V V1 1 0.7232 0.5542 0.5751 1
V V2 1 0.7752 0.4468 0.9234 1
V V3 1 0.9745 0.0532 0.3238 1
Cr Cr4 1 0.0245 0.9535 0.6752 1
Cr Cr5 1 0.2252 0.5492 0.0744 1
Cr Cr6 1 0.4779 0.0443 0.8271 1
Cr Cr7 1 0.5228 0.9526 0.1736 1
O O8 1 0.1809 0.2471 0.6271 1
O O9 1 0.2226 0.2515 0.2750 1
O O10 1 0.2255 0.2478 0.9739 1
O O11 1 0.2767 0.7482 0.2240 1
O O12 1 0.2773 0.7525 0.5279 1
O O13 1 0.3208 0.7507 0.8744 1
O O14 1 0.6737 0.2516 0.1231 1
O O15 1 0.7237 0.2465 0.7768 1
O O16 1 0.7249 0.2482 0.4738 1
O O17 1 0.7756 0.7490 0.0268 1
O O18 1 0.7771 0.7523 0.7228 1
O O19 1 0.8209 0.7526 0.3738 1
] | 1.362 | 0.15024820739106456 |
MP | Tl9SbSe6 | data_[Tl18Sb2Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Sb 2.0500 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [8.5279]
_cell_length_b [8.5279]
_cell_length_c [13.4457]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Tl9SbSe6]
_chemical_formula_sum '[Tl18 Sb2 Se12]'
_cell_volume [977.8329]
_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
[
Tl Tl0 16 0.1427 0.6574 0.3475 1
Tl Tl1 2 0.0000 0.0000 0.0000 1
Sb Sb2 2 0.0000 0.0000 0.5000 1
Se Se3 8 0.1458 0.3166 0.5000 1
Se Se4 4 0.0000 0.0000 0.2812 1
] | 0.814 | 0.08979591836734693 |
MP | BaVZnP2O9 | data_[Ba8V8Zn8P16O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
V 1.6300 1.3500 0.7775
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.0073]
_cell_length_b [9.1904]
_cell_length_c [18.7357]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [BaVZnP2O9]
_chemical_formula_sum '[Ba8 V8 Zn8 P16 O72]'
_cell_volume [1550.9424]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.1548 0.5050 0.4087 1
V V1 8 0.0011 0.1563 0.2877 1
Zn Zn2 8 0.1832 0.0912 0.5833 1
P P3 8 0.0496 0.7057 0.0285 1
P P4 8 0.2490 0.0965 0.7380 1
O O5 8 0.0298 0.2210 0.5450 1
O O6 8 0.0310 0.6477 0.2988 1
O O7 8 0.0591 0.1720 0.4092 1
O O8 8 0.1187 0.6385 0.5401 1
O O9 8 0.1499 0.1830 0.7902 1
O O10 8 0.1510 0.0081 0.6828 1
O O11 8 0.1555 0.6930 0.6892 1
O O12 8 0.1644 0.0056 0.2886 1
O O13 8 0.1742 0.5902 0.0236 1
] | 2.392 | 0.2638720353006067 |
MP | Hg4HN3O10 | data_[Hg32H8N24O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Aea2]
_cell_length_a [11.6263]
_cell_length_b [20.6636]
_cell_length_c [9.6906]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [41]
_chemical_formula_structural [Hg4HN3O10]
_chemical_formula_sum '[Hg32 H8 N24 O80]'
_cell_volume [2328.0996]
_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
[
Hg Hg0 8 0.0744 0.4529 0.9900 1
Hg Hg1 8 0.0961 0.4691 0.5039 1
Hg Hg2 8 0.2078 0.2986 0.4895 1
Hg Hg3 8 0.2485 0.1813 0.0713 1
H H4 8 0.2475 0.4063 0.1440 1
N N5 8 0.0043 0.3549 0.7390 1
N N6 8 0.0390 0.3278 0.2442 1
N N7 8 0.2206 0.0598 0.7468 1
O O8 8 0.0023 0.3366 0.6137 1
O O9 8 0.0028 0.3474 0.1282 1
O O10 8 0.0072 0.2170 0.8080 1
O O11 8 0.0857 0.1441 0.3096 1
O O12 8 0.1007 0.3738 0.7910 1
O O13 8 0.1295 0.3571 0.2960 1
O O14 8 0.1749 0.1021 0.8192 1
O O15 8 0.2345 0.0020 0.7862 1
O O16 8 0.2439 0.0734 0.1217 1
O O17 8 0.2491 0.4091 0.5427 1
] | 2.095 | 0.23110865968008829 |
MP | Mg2Be3Tl2F12 | data_[Mg8Be12Tl8F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Be 1.5700 1.0500 0.5900
Tl 1.6200 1.9000 1.3325
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [10.1042]
_cell_length_b [10.1042]
_cell_length_c [10.1042]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Mg2Be3Tl2F12]
_chemical_formula_sum '[Mg8 Be12 Tl8 F48]'
_cell_volume [1031.5764]
_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 0.0994 0.9006 0.4006 1
Mg Mg1 4 0.1648 0.6648 0.8352 1
Be Be2 12 0.0198 0.2141 0.3756 1
Tl Tl3 4 0.0490 0.0490 0.0490 1
Tl Tl4 4 0.1832 0.3168 0.6832 1
F F5 12 0.0050 0.5639 0.7686 1
F F6 12 0.0139 0.0659 0.3306 1
F F7 12 0.0463 0.8063 0.2317 1
F F8 12 0.1000 0.8341 0.7568 1
] | 5.671 | 0.6255929398786543 |
MP | Li4Fe2SiO7 | data_[Li4Fe2Si1O7]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
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 [4.9835]
_cell_length_b [5.0385]
_cell_length_c [5.1199]
_cell_angle_alpha [95.3682]
_cell_angle_beta [100.4904]
_cell_angle_gamma [101.8175]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li4Fe2SiO7]
_chemical_formula_sum '[Li4 Fe2 Si1 O7]'
_cell_volume [122.5814]
_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 0.0750 0.6513 0.7943 1
Li Li1 2 0.3584 0.2455 0.9500 1
Fe Fe2 2 0.1993 0.9180 0.3411 1
Si Si3 1 0.5000 0.5000 0.5000 1
O O4 2 0.1687 0.2762 0.5609 1
O O5 2 0.3059 0.5815 0.1941 1
O O6 2 0.4370 0.8018 0.6767 1
O O7 1 0.0000 0.0000 0.0000 1
] | 1.854 | 0.20452289023717599 |
MP | Li3TiFe3O8 | data_[Li6Ti2Fe6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.6194]
_cell_length_b [6.6084]
_cell_length_c [10.2600]
_cell_angle_alpha [89.9286]
_cell_angle_beta [89.9934]
_cell_angle_gamma [89.9297]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3TiFe3O8]
_chemical_formula_sum '[Li6 Ti2 Fe6 O16]'
_cell_volume [381.0025]
_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 0.0897 0.3733 0.2546 1
Li Li1 1 0.4262 0.8776 0.5011 1
Li Li2 1 0.4270 0.8763 0.0052 1
Li Li3 1 0.5812 0.1296 0.7540 1
Li Li4 1 0.9148 0.6165 0.0014 1
Li Li5 1 0.9154 0.6183 0.5057 1
Ti Ti6 1 0.0810 0.8743 0.7508 1
Ti Ti7 1 0.0839 0.8754 0.2504 1
Fe Fe8 1 0.4145 0.3730 0.5008 1
Fe Fe9 1 0.4154 0.3722 0.0017 1
Fe Fe10 1 0.5814 0.6227 0.2504 1
Fe Fe11 1 0.5830 0.6224 0.7505 1
Fe Fe12 1 0.9121 0.1321 0.5023 1
Fe Fe13 1 0.9127 0.1322 0.0012 1
O O14 1 0.0679 0.8881 0.5697 1
O O15 1 0.0727 0.8894 0.0692 1
O O16 1 0.0838 0.3672 0.5391 1
O O17 1 0.0863 0.3646 0.0566 1
O O18 1 0.3878 0.8448 0.3073 1
O O19 1 0.3974 0.8591 0.8034 1
O O20 1 0.4211 0.3985 0.3158 1
O O21 1 0.4551 0.3851 0.8172 1
O O22 1 0.5723 0.6145 0.0637 1
O O23 1 0.5729 0.6151 0.5638 1
O O24 1 0.5875 0.1310 0.0390 1
O O25 1 0.5879 0.1340 0.5563 1
O O26 1 0.9040 0.6616 0.8076 1
O O27 1 0.9102 0.6489 0.3030 1
O O28 1 0.9275 0.0932 0.8156 1
O O29 1 0.9588 0.1057 0.3175 1
] | 0.157 | 0.017319360176503033 |
MP | MgAl2O4 | data_[Mg6Al12O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [5.7634]
_cell_length_b [5.7634]
_cell_length_c [14.1845]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [MgAl2O4]
_chemical_formula_sum '[Mg6 Al12 O24]'
_cell_volume [408.0432]
_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
[
Mg Mg0 1 0.0000 0.0000 0.3779 1
Mg Mg1 1 0.0000 0.0000 0.6212 1
Mg Mg2 1 0.0000 0.0000 0.9985 1
Mg Mg3 1 0.3333 0.6667 0.9550 1
Mg Mg4 1 0.6667 0.3333 0.2905 1
Mg Mg5 1 0.6667 0.3333 0.6641 1
Al Al6 3 0.1692 0.3384 0.1681 1
Al Al7 3 0.3238 0.1619 0.8342 1
Al Al8 3 0.5028 0.0057 0.4996 1
Al Al9 1 0.3333 0.6667 0.3355 1
Al Al10 1 0.3333 0.6667 0.7143 1
Al Al11 1 0.6667 0.3333 0.0435 1
O O12 3 0.0384 0.5192 0.2464 1
O O13 3 0.1530 0.3060 0.9065 1
O O14 3 0.1871 0.3743 0.4219 1
O O15 3 0.3272 0.1636 0.0912 1
O O16 3 0.3589 0.1794 0.5704 1
O O17 3 0.5069 0.0138 0.7580 1
O O18 1 0.0000 0.0000 0.2331 1
O O19 1 0.0000 0.0000 0.7600 1
O O20 1 0.3333 0.6667 0.0962 1
O O21 1 0.3333 0.6667 0.5831 1
O O22 1 0.6667 0.3333 0.4266 1
O O23 1 0.6667 0.3333 0.9119 1
] | 4.254 | 0.46927744070601213 |
MP | Li9Mn2Co5O16 | data_[Li9Mn2Co5O16]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.9157]
_cell_length_b [6.4558]
_cell_length_c [7.8879]
_cell_angle_alpha [88.9587]
_cell_angle_beta [76.0141]
_cell_angle_gamma [75.2268]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li9Mn2Co5O16]
_chemical_formula_sum '[Li9 Mn2 Co5 O16]'
_cell_volume [282.3457]
_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 0.0063 0.5012 0.4922 1
Li Li1 1 0.1285 0.3816 0.1288 1
Li Li2 1 0.2514 0.2570 0.7495 1
Li Li3 1 0.2543 0.7448 0.2480 1
Li Li4 1 0.3795 0.1260 0.3734 1
Li Li5 1 0.4983 0.9940 0.0096 1
Li Li6 1 0.6221 0.8732 0.6217 1
Li Li7 1 0.7423 0.7447 0.2450 1
Li Li8 1 0.8730 0.6195 0.8798 1
Mn Mn9 1 0.1275 0.8746 0.6210 1
Mn Mn10 1 0.9988 0.0005 0.0043 1
Co Co11 1 0.3800 0.6263 0.8815 1
Co Co12 1 0.4943 0.4989 0.4937 1
Co Co13 1 0.6209 0.3793 0.1260 1
Co Co14 1 0.7484 0.2522 0.7511 1
Co Co15 1 0.8747 0.1268 0.3761 1
O O16 1 0.0562 0.1778 0.5768 1
O O17 1 0.0733 0.6986 0.0448 1
O O18 1 0.1532 0.0601 0.1779 1
O O19 1 0.1939 0.5755 0.6705 1
O O20 1 0.2917 0.9268 0.8107 1
O O21 1 0.3337 0.4307 0.3023 1
O O22 1 0.4289 0.8053 0.4526 1
O O23 1 0.4480 0.3213 0.9216 1
O O24 1 0.5639 0.6697 0.0631 1
O O25 1 0.5794 0.1980 0.5538 1
O O26 1 0.6699 0.5500 0.7013 1
O O27 1 0.6985 0.0681 0.1765 1
O O28 1 0.8014 0.4274 0.3271 1
O O29 1 0.8334 0.9527 0.8166 1
O O30 1 0.9236 0.3003 0.9477 1
O O31 1 0.9509 0.8373 0.4549 1
] | 1.081 | 0.11924986210700497 |
MP | Lu2O3 | data_[Lu12O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.7704]
_cell_length_b [3.3918]
_cell_length_c [8.4200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.4700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Lu2O3]
_chemical_formula_sum '[Lu12 O18]'
_cell_volume [386.7209]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 4 0.0318 0.0000 0.8146 1
Lu Lu1 4 0.1352 0.5000 0.4876 1
Lu Lu2 4 0.1918 0.5000 0.1372 1
O O3 4 0.0304 0.5000 0.6576 1
O O4 4 0.1272 0.0000 0.2809 1
O O5 4 0.1742 0.0000 0.9682 1
O O6 4 0.2074 0.0000 0.6223 1
O O7 2 0.0000 0.5000 0.0000 1
] | 4.276 | 0.47170435741864314 |
MP | Rb2NaTlCl6 | data_[Rb8Na4Tl4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Na 0.9300 1.8000 1.1600
Tl 1.6200 1.9000 1.3325
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.7581]
_cell_length_b [10.7581]
_cell_length_c [10.7581]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Rb2NaTlCl6]
_chemical_formula_sum '[Rb8 Na4 Tl4 Cl24]'
_cell_volume [1245.1079]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.2500 0.2500 0.2500 1
Na Na1 4 0.0000 0.0000 0.5000 1
Tl Tl2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2433 1
] | 1.812 | 0.19988968560397133 |
MP | MnV2O4 | data_[Mn4V8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.2625]
_cell_length_b [3.0065]
_cell_length_c [10.7096]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [MnV2O4]
_chemical_formula_sum '[Mn4 V8 O16]'
_cell_volume [298.2438]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.2483 0.7500 0.6495 1
V V1 4 0.0663 0.7500 0.8822 1
V V2 4 0.0842 0.7500 0.3959 1
O O3 4 0.0258 0.2500 0.2835 1
O O4 4 0.0863 0.7500 0.0724 1
O O5 4 0.1230 0.2500 0.5272 1
O O6 4 0.2078 0.2500 0.8245 1
] | 0.916 | 0.10104798676227249 |
MP | Li3Ta5Cu2O15 | data_[Li18Ta30Cu12O90]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ta 1.5000 1.4500 0.8200
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [5.2249]
_cell_length_b [5.2249]
_cell_length_c [70.2907]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Li3Ta5Cu2O15]
_chemical_formula_sum '[Li18 Ta30 Cu12 O90]'
_cell_volume [1661.8194]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 3 0.0000 0.0000 0.0584 1
Li Li1 3 0.0000 0.0000 0.1568 1
Li Li2 3 0.0000 0.0000 0.2582 1
Li Li3 3 0.0000 0.0000 0.4579 1
Li Li4 3 0.0000 0.0000 0.6582 1
Li Li5 3 0.0000 0.0000 0.8573 1
Ta Ta6 3 0.0000 0.0000 0.0010 1
Ta Ta7 3 0.0000 0.0000 0.1022 1
Ta Ta8 3 0.0000 0.0000 0.2007 1
Ta Ta9 3 0.0000 0.0000 0.3018 1
Ta Ta10 3 0.0000 0.0000 0.4012 1
Ta Ta11 3 0.0000 0.0000 0.5010 1
Ta Ta12 3 0.0000 0.0000 0.6008 1
Ta Ta13 3 0.0000 0.0000 0.7020 1
Ta Ta14 3 0.0000 0.0000 0.8013 1
Ta Ta15 3 0.0000 0.0000 0.9016 1
Cu Cu16 3 0.0000 0.0000 0.3521 1
Cu Cu17 3 0.0000 0.0000 0.5518 1
Cu Cu18 3 0.0000 0.0000 0.7523 1
Cu Cu19 3 0.0000 0.0000 0.9521 1
O O20 9 0.0012 0.6227 0.4499 1
O O21 9 0.0018 0.6242 0.0497 1
O O22 9 0.0020 0.6241 0.2494 1
O O23 9 0.0021 0.6243 0.6496 1
O O24 9 0.0079 0.3877 0.1490 1
O O25 9 0.0087 0.3908 0.7492 1
O O26 9 0.0090 0.6229 0.8486 1
O O27 9 0.0091 0.3912 0.9489 1
O O28 9 0.0091 0.3911 0.3491 1
O O29 9 0.0098 0.3910 0.5487 1
] | 1.271 | 0.1402095973524545 |
MP | NaAcTe2 | data_[Na4Ac4Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ac 1.1000 1.9500 1.2600
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.0365]
_cell_length_b [8.0365]
_cell_length_c [8.0365]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [NaAcTe2]
_chemical_formula_sum '[Na4 Ac4 Te8]'
_cell_volume [519.0342]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.0000 1
Ac Ac1 4 0.0000 0.0000 0.5000 1
Te Te2 8 0.2500 0.2500 0.2500 1
] | 0.603 | 0.06651958080529509 |
MP | C13Cl3 | data_[C156Cl36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [13.0609]
_cell_length_b [13.0609]
_cell_length_c [18.7706]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [C13Cl3]
_chemical_formula_sum '[C156 Cl36]'
_cell_volume [2773.0404]
_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
[
C C0 12 0.0239 0.5417 0.6834 1
C C1 12 0.0285 0.3863 0.2127 1
C C2 12 0.0479 0.7137 0.1834 1
C C3 12 0.0520 0.5388 0.1239 1
C C4 12 0.0865 0.6619 0.1238 1
C C5 12 0.1020 0.3574 0.1743 1
C C6 12 0.1132 0.4992 0.0816 1
C C7 12 0.1279 0.3918 0.0976 1
C C8 12 0.1526 0.8247 0.2127 1
C C9 12 0.1815 0.7406 0.0814 1
C C10 12 0.2110 0.5803 0.0406 1
C C11 12 0.2448 0.6999 0.0406 1
C C12 6 0.0075 0.6379 0.2500 1
C C13 6 0.0247 0.4764 0.7500 1
Cl Cl14 12 0.0335 0.2661 0.0403 1
Cl Cl15 12 0.0659 0.2550 0.6507 1
Cl Cl16 12 0.1739 0.6405 0.6505 1
] | 2.102 | 0.23188086045228903 |
MP | VF3 | data_[V4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.4024]
_cell_length_b [7.4953]
_cell_length_c [5.1457]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [VF3]
_chemical_formula_sum '[V4 F12]'
_cell_volume [208.3653]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.0000 0.0000 0.5000 1
F F1 8 0.1896 0.5597 0.8168 1
F F2 4 0.0283 0.7500 0.3790 1
] | 1.651 | 0.18212906784335356 |
MP | Y2S2O | data_[Y8S8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
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 [8.3189]
_cell_length_b [6.9245]
_cell_length_c [6.9026]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.3368]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Y2S2O]
_chemical_formula_sum '[Y8 S8 O4]'
_cell_volume [392.3472]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.1381 0.0545 0.2496 1
Y Y1 4 0.4239 0.6440 0.1786 1
S S2 4 0.0750 0.7234 0.0303 1
S S3 4 0.3196 0.1335 0.9228 1
O O4 4 0.3828 0.5874 0.8504 1
] | 2.556 | 0.28196359624931056 |
MP | Ho2SO2 | data_[Ho2S1O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.7873]
_cell_length_b [3.7873]
_cell_length_c [6.5890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ho2SO2]
_chemical_formula_sum '[Ho2 S1 O2]'
_cell_volume [81.8500]
_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
[
Ho Ho0 2 0.3333 0.6667 0.2827 1
S S1 1 0.0000 0.0000 0.0000 1
O O2 2 0.3333 0.6667 0.6294 1
] | 3.028 | 0.33403199117484833 |
MP | Na3BiBAsO7 | data_[Na6Bi2B2As2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Bi 2.0200 1.6000 1.0350
B 2.0400 0.8500 0.4100
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.4033]
_cell_length_b [7.3337]
_cell_length_c [9.4821]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0441]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na3BiBAsO7]
_chemical_formula_sum '[Na6 Bi2 B2 As2 O14]'
_cell_volume [375.6761]
_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 0.2453 0.5100 0.2356 1
Na Na1 2 0.2420 0.2500 0.9338 1
Bi Bi2 2 0.2318 0.7500 0.6619 1
B B3 2 0.2703 0.7500 0.9467 1
As As4 2 0.2967 0.2500 0.5972 1
O O5 4 0.1844 0.0671 0.6931 1
O O6 2 0.0401 0.7500 0.8710 1
O O7 2 0.2075 0.2500 0.4201 1
O O8 2 0.2875 0.7500 0.0883 1
O O9 2 0.3870 0.7500 0.3995 1
O O10 2 0.4807 0.7500 0.8595 1
] | 3.284 | 0.36227247655819084 |
MP | Mn6O5F7 | data_[Mn12O10F14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [P1]
_cell_length_a [5.1129]
_cell_length_b [5.7615]
_cell_length_c [14.5253]
_cell_angle_alpha [90.8950]
_cell_angle_beta [93.4364]
_cell_angle_gamma [90.1161]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mn6O5F7]
_chemical_formula_sum '[Mn12 O10 F14]'
_cell_volume [427.0624]
_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 0.0082 0.4209 0.8394 1
Mn Mn1 1 0.0388 0.5525 0.5043 1
Mn Mn2 1 0.0453 0.8781 0.9955 1
Mn Mn3 1 0.4758 0.9058 0.1669 1
Mn Mn4 1 0.4819 0.5599 0.6676 1
Mn Mn5 1 0.5089 0.8843 0.4975 1
Mn Mn6 1 0.5144 0.1337 0.8337 1
Mn Mn7 1 0.5189 0.4594 0.3374 1
Mn Mn8 1 0.5422 0.5716 0.9948 1
Mn Mn9 1 0.9456 0.5850 0.1613 1
Mn Mn10 1 0.9671 0.9389 0.6579 1
Mn Mn11 1 0.9916 0.1162 0.3381 1
O O12 1 0.2317 0.6523 0.0720 1
O O13 1 0.2633 0.7813 0.5867 1
O O14 1 0.3344 0.6444 0.4253 1
O O15 1 0.3475 0.3703 0.9069 1
O O16 1 0.6600 0.6645 0.2380 1
O O17 1 0.6809 0.3698 0.7645 1
O O18 1 0.7346 0.8047 0.0799 1
O O19 1 0.7643 0.6469 0.5898 1
O O20 1 0.8401 0.3836 0.4073 1
O O21 1 0.8564 0.6323 0.9242 1
F F22 1 0.1429 0.1448 0.7629 1
F F23 1 0.1592 0.8976 0.2438 1
F F24 1 0.1687 0.4035 0.2539 1
F F25 1 0.1826 0.6329 0.7473 1
F F26 1 0.2168 0.3166 0.5953 1
F F27 1 0.2486 0.0963 0.0795 1
F F28 1 0.3414 0.1508 0.4094 1
F F29 1 0.3712 0.8862 0.9121 1
F F30 1 0.6480 0.1679 0.2567 1
F F31 1 0.6521 0.8959 0.7501 1
F F32 1 0.6899 0.1155 0.5748 1
F F33 1 0.7364 0.3429 0.0827 1
F F34 1 0.8215 0.8741 0.4224 1
F F35 1 0.8686 0.1184 0.9200 1
] | 0.29 | 0.031991174848317705 |
MP | KFe4(PO4)3 | data_[K4Fe16P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [9.9367]
_cell_length_b [16.7208]
_cell_length_c [6.3511]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [KFe4(PO4)3]
_chemical_formula_sum '[K4 Fe16 P12 O48]'
_cell_volume [1055.2386]
_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 0.2089 0.9683 0.5000 1
Fe Fe1 8 0.2496 0.7041 0.2491 1
Fe Fe2 4 0.0172 0.8624 0.0000 1
Fe Fe3 4 0.0383 0.4056 0.5000 1
P P4 4 0.0410 0.7847 0.5000 1
P P5 4 0.0424 0.3339 0.0000 1
P P6 4 0.2130 0.0374 0.0000 1
O O7 8 0.0871 0.3792 0.1978 1
O O8 8 0.0955 0.8244 0.2980 1
O O9 8 0.1692 0.0887 0.1957 1
O O10 4 0.1037 0.6973 0.5000 1
O O11 4 0.1131 0.6801 0.0000 1
O O12 4 0.1141 0.2477 0.0000 1
O O13 4 0.1149 0.2226 0.5000 1
O O14 4 0.1327 0.5218 0.5000 1
O O15 4 0.1437 0.9561 0.0000 1
] | 3.372 | 0.3719801434087148 |
MP | KTb2Cu(MoO4)4 | data_[K4Tb8Cu4Mo16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Tb 1.1000 1.7500 0.9815
Cu 1.9000 1.3500 0.8200
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 [5.3169]
_cell_length_b [12.7479]
_cell_length_c [19.7427]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.0878]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KTb2Cu(MoO4)4]
_chemical_formula_sum '[K4 Tb8 Cu4 Mo16 O64]'
_cell_volume [1336.2110]
_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 0.0287 0.2500 1
Tb Tb1 8 0.0014 0.1472 0.4677 1
Cu Cu2 4 0.0000 0.3090 0.2500 1
Mo Mo3 8 0.0081 0.2589 0.6470 1
Mo Mo4 8 0.0133 0.4387 0.0912 1
O O5 8 0.1070 0.5906 0.8283 1
O O6 8 0.1269 0.1398 0.8274 1
O O7 8 0.1611 0.3311 0.0424 1
O O8 8 0.1764 0.2384 0.5666 1
O O9 8 0.2234 0.4522 0.6009 1
O O10 8 0.2323 0.2974 0.7131 1
O O11 8 0.2359 0.0194 0.5370 1
O O12 8 0.2476 0.8497 0.6317 1
] | 1.182 | 0.13039161610590183 |
MP | KLu3F10 | data_[K8Lu24F80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Lu 1.2700 1.7500 1.0010
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.3890]
_cell_length_b [11.3890]
_cell_length_c [11.3890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [KLu3F10]
_chemical_formula_sum '[K8 Lu24 F80]'
_cell_volume [1477.2610]
_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 0.2500 0.2500 0.2500 1
Lu Lu1 24 0.0000 0.0000 0.2408 1
F F2 48 0.0000 0.1648 0.3352 1
F F3 32 0.1119 0.1119 0.1119 1
] | 7.123 | 0.7857694429123001 |
MP | Rb3LiZn2(MoO4)4 | data_[Rb12Li4Zn8Mo16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Li 0.9800 1.4500 0.9000
Zn 1.6500 1.3500 0.8800
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [12.1444]
_cell_length_b [12.1444]
_cell_length_c [12.0706]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Rb3LiZn2(MoO4)4]
_chemical_formula_sum '[Rb12 Li4 Zn8 Mo16 O64]'
_cell_volume [1780.2464]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.1233 0.2500 0.1250 1
Rb Rb1 4 0.0000 0.0000 0.5000 1
Li Li2 4 0.0000 0.0000 0.0000 1
Zn Zn3 8 0.1246 0.7500 0.6250 1
Mo Mo4 16 0.1076 0.1422 0.7683 1
O O5 16 0.0300 0.6469 0.5446 1
O O6 16 0.0584 0.6907 0.9342 1
O O7 16 0.0809 0.6026 0.1522 1
O O8 16 0.1701 0.2205 0.4775 1
] | 4.027 | 0.44423607280750144 |
MP | Al6C3N2 | data_[Al6C3N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.1648]
_cell_length_b [3.4794]
_cell_length_c [9.2316]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7829]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Al6C3N2]
_chemical_formula_sum '[Al6 C3 N2]'
_cell_volume [130.9573]
_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
[
Al Al0 1 0.0721 0.5000 0.6077 1
Al Al1 1 0.1622 0.0000 0.9362 1
Al Al2 1 0.2769 0.5000 0.2500 1
Al Al3 1 0.5124 0.0000 0.4874 1
Al Al4 1 0.6284 0.5000 0.8565 1
Al Al5 1 0.7577 0.0000 0.1648 1
C C6 1 0.1052 0.5000 0.8186 1
C C7 1 0.2617 0.0000 0.1619 1
C C8 1 0.7033 0.5000 0.4213 1
N N9 1 0.6655 0.0000 0.9474 1
N N10 1 0.8278 0.5000 0.2834 1
] | 0.036 | 0.0039713182570325425 |
MP | Sr(CdAs)2 | data_[Sr1Cd2As2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cd 1.6900 1.5500 1.0900
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.5259]
_cell_length_b [4.5259]
_cell_length_c [7.4966]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Sr(CdAs)2]
_chemical_formula_sum '[Sr1 Cd2 As2]'
_cell_volume [132.9859]
_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 1 0.0000 0.0000 0.0000 1
Cd Cd1 2 0.3333 0.6667 0.6325 1
As As2 2 0.3333 0.6667 0.2496 1
] | 0.135 | 0.014892443463872036 |
MP | K2Sr3Mn2(P2O7)3 | data_[K4Sr6Mn4P12O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sr 0.9500 2.0000 1.3200
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [13.4399]
_cell_length_b [5.4135]
_cell_length_c [14.0181]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.6714]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [K2Sr3Mn2(P2O7)3]
_chemical_formula_sum '[K4 Sr6 Mn4 P12 O42]'
_cell_volume [1005.4273]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.4337 0.1270 0.6015 1
K K1 2 0.4408 0.6680 0.0854 1
Sr Sr2 2 0.0090 0.1391 0.2512 1
Sr Sr3 2 0.2226 0.1179 0.8363 1
Sr Sr4 2 0.2459 0.6731 0.3531 1
Mn Mn5 2 0.2124 0.6596 0.6251 1
Mn Mn6 2 0.2266 0.1230 0.1174 1
P P7 2 0.0589 0.1610 0.6242 1
P P8 2 0.0761 0.6204 0.1310 1
P P9 2 0.1887 0.6184 0.9722 1
P P10 2 0.1896 0.1655 0.4802 1
P P11 2 0.4057 0.6147 0.7925 1
P P12 2 0.4075 0.1234 0.3085 1
O O13 2 0.0337 0.0935 0.8589 1
O O14 2 0.0521 0.6910 0.3728 1
O O15 2 0.0773 0.1742 0.5127 1
O O16 2 0.0832 0.6146 0.0165 1
O O17 2 0.1030 0.9131 0.6669 1
O O18 2 0.1233 0.3720 0.6784 1
O O19 2 0.1237 0.8665 0.1716 1
O O20 2 0.1410 0.4039 0.1792 1
O O21 2 0.1565 0.6048 0.8633 1
O O22 2 0.1701 0.1684 0.3703 1
O O23 2 0.2407 0.9260 0.5212 1
O O24 2 0.2433 0.8627 0.0034 1
O O25 2 0.2477 0.3982 0.5212 1
O O26 2 0.2507 0.3903 0.0114 1
O O27 2 0.3163 0.7812 0.7452 1
O O28 2 0.3447 0.9965 0.2188 1
O O29 2 0.3732 0.3455 0.8017 1
O O30 2 0.3845 0.3982 0.3161 1
O O31 2 0.4035 0.9688 0.3990 1
O O32 2 0.4659 0.7242 0.8837 1
O O33 2 0.4736 0.6059 0.7043 1
] | 0.407 | 0.044897959183673466 |
MP | Sm2ZnTe2(SO7)2 | data_[Sm2Zn1Te2S2O14]
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
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 [5.3716]
_cell_length_b [8.0254]
_cell_length_c [8.2730]
_cell_angle_alpha [63.9768]
_cell_angle_beta [73.2307]
_cell_angle_gamma [85.8215]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sm2ZnTe2(SO7)2]
_chemical_formula_sum '[Sm2 Zn1 Te2 S2 O14]'
_cell_volume [306.2564]
_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 2 0.0875 0.2523 0.0144 1
Zn Zn1 1 0.0000 0.0000 0.5000 1
Te Te2 2 0.4809 0.7332 0.6583 1
S S3 2 0.2304 0.7526 0.2533 1
O O4 2 0.0971 0.5942 0.2580 1
O O5 2 0.1246 0.7722 0.4297 1
O O6 2 0.1781 0.9211 0.0904 1
O O7 2 0.2494 0.9261 0.6626 1
O O8 2 0.2510 0.5663 0.8914 1
O O9 2 0.2803 0.1916 0.2526 1
O O10 2 0.4857 0.2720 0.7786 1
] | 4.007 | 0.44202978488692773 |
MP | SrLuCuS3 | data_[Sr4Lu4Cu4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Lu 1.2700 1.7500 1.0010
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.8997]
_cell_length_b [13.0241]
_cell_length_c [10.0361]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [SrLuCuS3]
_chemical_formula_sum '[Sr4 Lu4 Cu4 S12]'
_cell_volume [509.7358]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.2511 0.2500 1
Lu Lu1 4 0.0000 0.0000 0.0000 1
Cu Cu2 4 0.0000 0.4720 0.7500 1
S S3 8 0.0000 0.3652 0.5644 1
S S4 4 0.0000 0.0753 0.7500 1
] | 1.344 | 0.14826254826254828 |
MP | Mg5Sn(BO5)2 | data_[Mg40Sn8B16O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Sn 1.9600 1.4500 0.8300
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.9340]
_cell_length_b [6.2090]
_cell_length_c [15.6833]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.0640]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mg5Sn(BO5)2]
_chemical_formula_sum '[Mg40 Sn8 B16 O80]'
_cell_volume [1471.2344]
_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
[
Mg Mg0 8 0.1395 0.2529 0.7816 1
Mg Mg1 8 0.1424 0.2452 0.2820 1
Mg Mg2 4 0.0000 0.2401 0.0000 1
Mg Mg3 4 0.0000 0.2421 0.5000 1
Mg Mg4 4 0.0582 0.0000 0.3793 1
Mg Mg5 4 0.1768 0.0000 0.1184 1
Mg Mg6 4 0.2432 0.0000 0.9978 1
Mg Mg7 4 0.2454 0.0000 0.5003 1
Sn Sn8 4 0.0635 0.5000 0.3862 1
Sn Sn9 4 0.1774 0.5000 0.1155 1
B B10 4 0.0401 0.0000 0.8587 1
B B11 4 0.0460 0.5000 0.8611 1
B B12 4 0.1812 0.0000 0.6380 1
B B13 4 0.1848 0.5000 0.6421 1
O O14 8 0.0202 0.2549 0.6425 1
O O15 8 0.1226 0.2555 0.1429 1
O O16 8 0.1546 0.2585 0.4224 1
O O17 8 0.2320 0.2578 0.0773 1
O O18 4 0.0417 0.5000 0.2346 1
O O19 4 0.0467 0.0000 0.2368 1
O O20 4 0.0531 0.0000 0.9565 1
O O21 4 0.0533 0.5000 0.9555 1
O O22 4 0.0965 0.0000 0.5431 1
O O23 4 0.0977 0.5000 0.5448 1
O O24 4 0.1122 0.0000 0.8550 1
O O25 4 0.1179 0.5000 0.8592 1
O O26 4 0.1909 0.0000 0.7351 1
O O27 4 0.1938 0.5000 0.7365 1
O O28 4 0.2420 0.0000 0.3584 1
O O29 4 0.2430 0.5000 0.3566 1
] | 3.83 | 0.4225041367898511 |
MP | Fe4P2O9 | data_[Fe16P8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6662]
_cell_length_b [11.4251]
_cell_length_c [9.5257]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3379]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Fe4P2O9]
_chemical_formula_sum '[Fe16 P8 O36]'
_cell_volume [702.8995]
_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 0.0452 0.0946 0.3826 1
Fe Fe1 4 0.1805 0.1036 0.0348 1
Fe Fe2 4 0.2287 0.6189 0.7516 1
Fe Fe3 4 0.4698 0.6341 0.1822 1
P P4 4 0.2403 0.1301 0.6848 1
P P5 4 0.2967 0.6711 0.4256 1
O O6 4 0.1086 0.1193 0.7978 1
O O7 4 0.1377 0.2141 0.5571 1
O O8 4 0.1640 0.5952 0.5069 1
O O9 4 0.1780 0.6927 0.2616 1
O O10 4 0.2305 0.0079 0.6041 1
O O11 4 0.2480 0.0590 0.2674 1
O O12 4 0.3278 0.7023 0.9843 1
O O13 4 0.4615 0.1692 0.7574 1
O O14 4 0.4954 0.6073 0.4182 1
] | 3.171 | 0.3498069498069498 |
MP | CuClO2 | data_[Cu4Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [6.9561]
_cell_length_b [10.6793]
_cell_length_c [3.7869]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [CuClO2]
_chemical_formula_sum '[Cu4 Cl4 O8]'
_cell_volume [281.3133]
_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 0.2274 0.5000 0.5000 1
Cl Cl1 4 0.0000 0.3726 0.2500 1
O O2 8 0.0926 0.0908 0.7154 1
] | 0.661 | 0.07291781577495864 |
MP | Li5Mn2CoO8 | data_[Li5Mn2Co1O8]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.9801]
_cell_length_b [5.1268]
_cell_length_c [5.8515]
_cell_angle_alpha [72.2024]
_cell_angle_beta [89.2560]
_cell_angle_gamma [80.0381]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li5Mn2CoO8]
_chemical_formula_sum '[Li5 Mn2 Co1 O8]'
_cell_volume [139.9791]
_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 0.0003 0.0024 0.4977 1
Li Li1 1 0.2413 0.5006 0.8726 1
Li Li2 1 0.2426 0.4956 0.3787 1
Li Li3 1 0.7551 0.4935 0.1363 1
Li Li4 1 0.7585 0.5056 0.6127 1
Mn Mn5 1 0.0010 0.9966 0.0001 1
Mn Mn6 1 0.5001 0.0025 0.7423 1
Co Co7 1 0.5074 0.0029 0.2570 1
O O8 1 0.1372 0.2129 0.1768 1
O O9 1 0.1372 0.2282 0.7068 1
O O10 1 0.3562 0.7683 0.0405 1
O O11 1 0.3998 0.7814 0.5621 1
O O12 1 0.6087 0.2434 0.4553 1
O O13 1 0.6325 0.2155 0.9461 1
O O14 1 0.8595 0.7792 0.8221 1
O O15 1 0.8626 0.7713 0.2929 1
] | 1.579 | 0.1741864313292885 |
MP | NaLiO | data_[Na2Li2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.3527]
_cell_length_b [3.3527]
_cell_length_c [6.7348]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [NaLiO]
_chemical_formula_sum '[Na2 Li2 O2]'
_cell_volume [65.5608]
_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 0.0000 1
Li Li1 2 0.3333 0.6667 0.7500 1
O O2 2 0.3333 0.6667 0.2500 1
] | 2.882 | 0.3179260893546608 |
MP | K4Na4Mo5(WO8)3 | data_[K4Na4Mo5W3O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [7.9956]
_cell_length_b [8.0473]
_cell_length_c [7.9928]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [K4Na4Mo5(WO8)3]
_chemical_formula_sum '[K4 Na4 Mo5 W3 O24]'
_cell_volume [514.2807]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.2521 0.2531 0.2522 1
Na Na1 4 0.2525 0.2531 0.7475 1
Mo Mo2 1 0.0000 0.5000 0.5019 1
Mo Mo3 1 0.0000 0.5000 0.9982 1
Mo Mo4 1 0.5000 0.0000 0.5012 1
Mo Mo5 1 0.5000 0.5000 0.5027 1
Mo Mo6 1 0.5000 0.5000 0.9979 1
W W7 1 0.0000 0.0000 0.5022 1
W W8 1 0.0000 0.0000 0.9981 1
W W9 1 0.5000 0.0000 0.9975 1
O O10 2 0.0000 0.2376 0.9953 1
O O11 2 0.0000 0.2417 0.5044 1
O O12 2 0.2452 0.0000 0.5040 1
O O13 2 0.2557 0.5000 0.5044 1
O O14 2 0.2565 0.0000 0.9958 1
O O15 2 0.2620 0.5000 0.9955 1
O O16 2 0.5000 0.2417 0.9954 1
O O17 2 0.5000 0.2606 0.5047 1
O O18 1 0.0000 0.0000 0.2573 1
O O19 1 0.0000 0.0000 0.7442 1
O O20 1 0.0000 0.5000 0.2632 1
O O21 1 0.0000 0.5000 0.7390 1
O O22 1 0.5000 0.0000 0.2437 1
O O23 1 0.5000 0.0000 0.7535 1
O O24 1 0.5000 0.5000 0.2566 1
O O25 1 0.5000 0.5000 0.7451 1
] | 0.593 | 0.06541643684500828 |
MP | Li2VOF4 | data_[Li8V4O4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.4481]
_cell_length_b [7.2034]
_cell_length_c [9.6073]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Li2VOF4]
_chemical_formula_sum '[Li8 V4 O4 F16]'
_cell_volume [377.0391]
_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 0.0005 0.2985 0.7804 1
Li Li1 4 0.0342 0.8748 0.4282 1
V V2 4 0.0272 0.4484 0.4477 1
O O3 4 0.2466 0.3999 0.9211 1
F F4 4 0.0062 0.8519 0.2355 1
F F5 4 0.0143 0.0113 0.8518 1
F F6 4 0.2272 0.2342 0.5022 1
F F7 4 0.2495 0.8897 0.5893 1
] | 2.637 | 0.2908990623276338 |
MP | Sm2MnSb3 | data_[Sm2Mn1Sb3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Mn 1.5500 1.4000 0.6483
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [9.2428]
_cell_length_b [9.2428]
_cell_length_c [40.1791]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Sm2MnSb3]
_chemical_formula_sum '[Sm2 Mn1 Sb3]'
_cell_volume [3432.4761]
_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 2 0.5000 0.5000 0.2427 1
Mn Mn1 1 0.5000 0.5000 0.5000 1
Sb Sb2 2 0.5000 0.5000 0.3093 1
Sb Sb3 1 0.5000 0.5000 0.0000 1
] | 0.082 | 0.009045780474351903 |
MP | NbNi3(PO4)4 | data_[Nb1Ni3P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.9116]
_cell_length_b [5.8961]
_cell_length_c [10.0058]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7483]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [NbNi3(PO4)4]
_chemical_formula_sum '[Nb1 Ni3 P4 O16]'
_cell_volume [289.7343]
_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
[
Nb Nb0 1 0.0268 0.5000 0.7237 1
Ni Ni1 1 0.4573 0.5000 0.2306 1
Ni Ni2 1 0.5420 0.0000 0.7778 1
Ni Ni3 1 0.9689 0.0000 0.2694 1
P P4 1 0.0696 0.0000 0.5906 1
P P5 1 0.4063 0.0000 0.0978 1
P P6 1 0.6043 0.5000 0.9124 1
P P7 1 0.9161 0.5000 0.3926 1
O O8 2 0.2120 0.2064 0.6735 1
O O9 2 0.2636 0.2047 0.1687 1
O O10 2 0.7500 0.3012 0.8314 1
O O11 2 0.7652 0.2939 0.3308 1
O O12 1 0.1635 0.0000 0.4489 1
O O13 1 0.2219 0.5000 0.3902 1
O O14 1 0.2991 0.5000 0.8725 1
O O15 1 0.3433 0.0000 0.9466 1
O O16 1 0.6629 0.5000 0.0577 1
O O17 1 0.7176 0.0000 0.1123 1
O O18 1 0.7671 0.0000 0.6152 1
O O19 1 0.8519 0.5000 0.5528 1
] | 0.001 | 0.00011031439602868175 |
MP | Ca2MgFe(SiO3)4 | data_[Ca4Mg2Fe2Si8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [9.9302]
_cell_length_b [9.0945]
_cell_length_c [5.3311]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8291]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Ca2MgFe(SiO3)4]
_chemical_formula_sum '[Ca4 Mg2 Fe2 Si8 O24]'
_cell_volume [463.1967]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.2999 0.0000 1
Ca Ca1 2 0.0000 0.7034 0.5000 1
Mg Mg2 2 0.0000 0.0927 0.5000 1
Fe Fe3 2 0.0000 0.9071 0.0000 1
Si Si4 4 0.2120 0.4069 0.5151 1
Si Si5 4 0.2134 0.5916 0.0175 1
O O6 4 0.1166 0.0901 0.8919 1
O O7 4 0.1184 0.9127 0.4044 1
O O8 4 0.1354 0.2521 0.4276 1
O O9 4 0.1374 0.7464 0.9276 1
O O10 4 0.1487 0.5168 0.2493 1
O O11 4 0.1518 0.4820 0.7525 1
] | 3.545 | 0.3910645339216768 |
MP | KMg30FeO32 | data_[K1Mg30Fe1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mg 1.3100 1.5000 0.8600
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.5949]
_cell_length_b [8.5949]
_cell_length_c [8.5909]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [KMg30FeO32]
_chemical_formula_sum '[K1 Mg30 Fe1 O32]'
_cell_volume [634.6229]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.0000 0.0000 0.5000 1
Mg Mg1 8 0.0000 0.2546 0.2515 1
Mg Mg2 8 0.2504 0.5000 0.2509 1
Mg Mg3 4 0.2515 0.2515 0.0000 1
Mg Mg4 4 0.2517 0.2517 0.5000 1
Mg Mg5 2 0.0000 0.5000 0.0000 1
Mg Mg6 2 0.0000 0.5000 0.5000 1
Mg Mg7 1 0.5000 0.5000 0.0000 1
Mg Mg8 1 0.5000 0.5000 0.5000 1
Fe Fe9 1 0.0000 0.0000 0.0000 1
O O10 8 0.2492 0.2492 0.2493 1
O O11 4 0.0000 0.2481 0.0000 1
O O12 4 0.0000 0.2735 0.5000 1
O O13 4 0.0000 0.5000 0.2438 1
O O14 4 0.2500 0.5000 0.0000 1
O O15 4 0.2543 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2242 1
O O17 2 0.5000 0.5000 0.2478 1
] | 2.642 | 0.2914506343077772 |
MP | Na5P3H2O11 | data_[Na10P6H4O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0256]
_cell_length_b [7.0821]
_cell_length_c [10.9379]
_cell_angle_alpha [82.9368]
_cell_angle_beta [81.6273]
_cell_angle_gamma [76.6496]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na5P3H2O11]
_chemical_formula_sum '[Na10 P6 H4 O22]'
_cell_volume [521.6148]
_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 0.0414 0.4212 0.2549 1
Na Na1 2 0.0718 0.0024 0.7572 1
Na Na2 2 0.2978 0.1946 0.9993 1
Na Na3 2 0.3196 0.2172 0.4990 1
Na Na4 2 0.4508 0.5655 0.7506 1
P P5 2 0.1948 0.6807 0.0253 1
P P6 2 0.2038 0.6901 0.4652 1
P P7 2 0.4276 0.9440 0.2833 1
H H8 2 0.0517 0.0056 0.9895 1
H H9 1 0.0000 0.0000 0.5000 1
H H10 1 0.5000 0.5000 0.0000 1
O O11 2 0.0051 0.8474 0.4546 1
O O12 2 0.0149 0.7056 0.1235 1
O O13 2 0.1424 0.6822 0.8921 1
O O14 2 0.2301 0.5300 0.3796 1
O O15 2 0.2307 0.6171 0.5993 1
O O16 2 0.2397 0.0834 0.2480 1
O O17 2 0.3194 0.8428 0.0086 1
O O18 2 0.3440 0.4848 0.0614 1
O O19 2 0.3729 0.8162 0.4183 1
O O20 2 0.4225 0.9563 0.6771 1
O O21 2 0.4799 0.2096 0.8077 1
] | 0.345 | 0.0380584666298952 |
MP | LiSbO3 | data_[Li4Sb4O12]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.3674]
_cell_length_b [9.1622]
_cell_length_c [5.3772]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.1609]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiSbO3]
_chemical_formula_sum '[Li4 Sb4 O12]'
_cell_volume [243.1228]
_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 0.1531 0.0000 0.3516 1
Sb Sb1 4 0.0000 0.3310 0.0000 1
O O2 8 0.2337 0.3220 0.7837 1
O O3 4 0.2178 0.5000 0.2341 1
] | 2.826 | 0.3117484831770546 |
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