Database
stringclasses 1
value | Reduced Formula
stringlengths 1
25
| CIF
stringlengths 762
8.74k
| Bandgap (eV)
stringlengths 3
6
| Energy Above Hull (eV)
stringlengths 3
5
| norm_Bandgap (eV)
stringlengths 3
6
| norm_Energy Above Hull (eV)
stringlengths 3
6
|
|---|---|---|---|---|---|---|
MP | CrHO2 | data_[Cr2H2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [3.0408]
_cell_length_b [4.3696]
_cell_length_c [4.9485]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [CrHO2]
_chemical_formula_sum '[Cr2 H2 O4]'
_cell_volume [65.7511]
_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
[
Cr Cr0 2 0.0000 0.7366 0.9845 1
H H1 2 0.0000 0.7909 0.4682 1
O O2 2 0.0000 0.5144 0.6286 1
O O3 2 0.0000 0.9875 0.3416 1
] | 0.995 | 0.013 | 0.314 | 0.0188 |
MP | Sr11(CdSb2)6 | data_[Sr22Cd12Sb24]
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
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [33.3627]
_cell_length_b [4.8305]
_cell_length_c [12.7622]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.9235]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sr11(CdSb2)6]
_chemical_formula_sum '[Sr22 Cd12 Sb24]'
_cell_volume [1933.6475]
_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 4 0.0190 0.0000 0.6811 1
Sr Sr1 4 0.1136 0.0000 0.5061 1
Sr Sr2 4 0.1262 0.0000 0.0155 1
Sr Sr3 4 0.2006 0.0000 0.3431 1
Sr Sr4 4 0.2219 0.5000 0.8668 1
Sr Sr5 2 0.0000 0.0000 0.0000 1
Cd Cd6 4 0.0475 0.5000 0.2448 1
Cd Cd7 4 0.1004 0.5000 0.7451 1
Cd Cd8 4 0.2191 0.0000 0.6666 1
Sb Sb9 4 0.0430 0.5000 0.5004 1
Sb Sb10 4 0.0466 0.5000 0.8844 1
Sb Sb11 4 0.0901 0.0000 0.2327 1
Sb Sb12 4 0.1500 0.0000 0.7836 1
Sb Sb13 4 0.1908 0.5000 0.5296 1
Sb Sb14 4 0.2048 0.5000 0.1348 1
] | 0.326 | 0.021 | 0.1534 | 0.0275 |
MP | LiVOF3 | data_[Li4V4O4F12]
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 [5.1444]
_cell_length_b [6.0330]
_cell_length_c [9.9032]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [LiVOF3]
_chemical_formula_sum '[Li4 V4 O4 F12]'
_cell_volume [307.3569]
_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 0.0703 0.6701 0.8686 1
V V1 4 0.1908 0.8670 0.4061 1
O O2 4 0.1290 0.3385 0.9776 1
F F3 4 0.0030 0.7690 0.2599 1
F F4 4 0.0516 0.0074 0.7879 1
F F5 4 0.2127 0.1468 0.4925 1
] | 1.886 | 0.056 | 0.4423 | 0.0594 |
MP | Rb5SiHO5 | data_[Rb20Si4H4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.4930]
_cell_length_b [11.0221]
_cell_length_c [12.1795]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8476]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Rb5SiHO5]
_chemical_formula_sum '[Rb20 Si4 H4 O20]'
_cell_volume [962.7128]
_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 0.1463 0.2394 0.8022 1
Rb Rb1 4 0.0000 0.3064 0.5000 1
Rb Rb2 4 0.2132 0.0000 0.6023 1
Rb Rb3 4 0.2330 0.5000 0.9683 1
Si Si4 4 0.1698 0.0000 0.3047 1
H H5 4 0.0000 0.2169 0.0000 1
O O6 8 0.1294 0.1234 0.3749 1
O O7 4 0.0000 0.3053 0.0000 1
O O8 4 0.0210 0.0000 0.1726 1
O O9 4 0.1097 0.5000 0.7005 1
] | 2.591 | 0.0 | 0.5138 | 0.0 |
MP | Si3PH27C9BrN2 | data_[Si6P2H54C18Br2N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.2051]
_cell_length_b [9.7487]
_cell_length_c [12.6726]
_cell_angle_alpha [76.2611]
_cell_angle_beta [81.3190]
_cell_angle_gamma [62.8768]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Si3PH27C9BrN2]
_chemical_formula_sum '[Si6 P2 H54 C18 Br2 N4]'
_cell_volume [981.9854]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 2 0.1166 0.5520 0.2054 1
Si Si1 2 0.2110 0.0169 0.7664 1
Si Si2 2 0.2302 0.7270 0.3336 1
P P3 2 0.0987 0.9189 0.0625 1
H H4 2 0.0388 0.9665 0.4108 1
H H5 2 0.0719 0.5417 0.8348 1
H H6 2 0.1163 0.6305 0.5122 1
H H7 2 0.1479 0.1346 0.5693 1
H H8 2 0.1492 0.3814 0.3929 1
H H9 2 0.1520 0.0174 0.2942 1
H H10 2 0.1578 0.3345 0.8739 1
H H11 2 0.1580 0.8132 0.7090 1
H H12 2 0.1644 0.4241 0.7342 1
H H13 2 0.2004 0.6072 0.0072 1
H H14 2 0.2141 0.2450 0.6262 1
H H15 2 0.2217 0.2739 0.2860 1
H H16 2 0.2352 0.7455 0.8410 1
H H17 2 0.2475 0.9177 0.4196 1
H H18 2 0.2557 0.4047 0.0567 1
H H19 2 0.2829 0.4691 0.4650 1
H H20 2 0.3198 0.6009 0.5196 1
H H21 2 0.3444 0.3474 0.3265 1
H H22 2 0.3578 0.0613 0.5933 1
H H23 2 0.3685 0.7529 0.7256 1
H H24 2 0.3737 0.4915 0.0877 1
H H25 2 0.3748 0.1038 0.8546 1
H H26 2 0.3777 0.9246 0.9310 1
H H27 2 0.4437 0.7418 0.1905 1
H H28 2 0.4748 0.3309 0.6783 1
H H29 2 0.4951 0.9257 0.8068 1
H H30 2 0.4965 0.5437 0.2544 1
C C31 2 0.0893 0.4336 0.8107 1
C C32 2 0.1581 0.9270 0.3662 1
C C33 2 0.2180 0.3741 0.3141 1
C C34 2 0.2323 0.1258 0.6258 1
C C35 2 0.2372 0.5929 0.4693 1
C C36 2 0.2437 0.8141 0.7600 1
C C37 2 0.2487 0.5113 0.0772 1
C C38 2 0.3779 0.9922 0.8483 1
C C39 2 0.4433 0.6643 0.2692 1
Br Br40 2 0.1336 0.1379 0.0821 1
N N41 2 0.0071 0.1268 0.8239 1
N N42 2 0.0975 0.7240 0.2454 1
] | 2.873 | 0.115 | 0.538 | 0.1033 |
MP | As2O3 | data_[As16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.3210]
_cell_length_b [4.6835]
_cell_length_c [13.8504]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.5157]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [As2O3]
_chemical_formula_sum '[As16 O24]'
_cell_volume [726.2847]
_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 0.0913 0.1911 0.2231 1
As As1 4 0.1576 0.1841 0.4556 1
As As2 4 0.3399 0.6843 0.5387 1
As As3 4 0.4044 0.7414 0.7718 1
O O4 4 0.0302 0.6689 0.7147 1
O O5 4 0.1936 0.5594 0.4796 1
O O6 4 0.2011 0.1615 0.3327 1
O O7 4 0.3018 0.6457 0.6630 1
O O8 4 0.3019 0.0596 0.5178 1
O O9 4 0.4886 0.0867 0.2982 1
] | 3.621 | 0.002 | 0.5934 | 0.0042 |
MP | CsNa2Be6(BO3)5 | data_[Cs2Na4Be12B10O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Na 0.9300 1.8000 1.1600
Be 1.5700 1.0500 0.5900
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [13.9973]
_cell_length_b [4.4501]
_cell_length_c [10.8723]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.9923]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [CsNa2Be6(BO3)5]
_chemical_formula_sum '[Cs2 Na4 Be12 B10 O30]'
_cell_volume [659.8992]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.0000 0.5404 0.0000 1
Na Na1 4 0.1879 0.0155 0.5436 1
Be Be2 4 0.0096 0.0399 0.6352 1
Be Be3 4 0.1397 0.5388 0.7031 1
Be Be4 4 0.2422 0.0529 0.0775 1
B B5 4 0.1597 0.0488 0.8363 1
B B6 4 0.1675 0.0209 0.2753 1
B B7 2 0.0000 0.5458 0.5000 1
O O8 4 0.0527 0.7043 0.6020 1
O O9 4 0.0923 0.0101 0.3358 1
O O10 4 0.1022 0.2010 0.7352 1
O O11 4 0.1543 0.0417 0.1468 1
O O12 4 0.1639 0.7403 0.8342 1
O O13 4 0.2127 0.2081 0.9380 1
O O14 4 0.2363 0.5103 0.6448 1
O O15 2 0.0000 0.2367 0.5000 1
] | 4.511 | 0.001 | 0.6475 | 0.0024 |
MP | LaI3 | data_[La4I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.4472]
_cell_length_b [15.6218]
_cell_length_c [10.1632]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [LaI3]
_chemical_formula_sum '[La4 I12]'
_cell_volume [706.0648]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0000 0.2586 0.2500 1
I I1 8 0.0000 0.3450 0.5668 1
I I2 4 0.0000 0.0946 0.7500 1
] | 2.071 | 0.0 | 0.4629 | 0.0 |
MP | VAs2H4O9 | data_[V4As8H16O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
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 [I4cm]
_cell_length_a [9.4476]
_cell_length_b [9.4476]
_cell_length_c [8.2136]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [108]
_chemical_formula_structural [VAs2H4O9]
_chemical_formula_sum '[V4 As8 H16 O36]'
_cell_volume [733.1345]
_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 0.0421 1
As As1 8 0.2021 0.2979 0.0016 1
H H2 8 0.1359 0.3641 0.2681 1
H H3 8 0.1376 0.3624 0.7340 1
O O4 16 0.1190 0.1781 0.5014 1
O O5 8 0.1121 0.3879 0.1548 1
O O6 8 0.1131 0.3869 0.8469 1
O O7 4 0.0000 0.0000 0.2436 1
] | 2.631 | 0.07 | 0.5174 | 0.0706 |
MP | Cs2AgAsCl6 | data_[Cs8Ag4As4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ag 1.9300 1.6000 1.0867
As 2.1800 1.1500 0.6600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.5763]
_cell_length_b [10.5763]
_cell_length_c [10.5763]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2AgAsCl6]
_chemical_formula_sum '[Cs8 Ag4 As4 Cl24]'
_cell_volume [1183.0370]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Ag Ag1 4 0.0000 0.0000 0.5000 1
As As2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2395 1
] | 1.589 | 0.008 | 0.4056 | 0.0128 |
MP | Li3V6N11 | data_[Li6V12N22]
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
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4bm]
_cell_length_a [10.5524]
_cell_length_b [10.5524]
_cell_length_c [5.2006]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [100]
_chemical_formula_structural [Li3V6N11]
_chemical_formula_sum '[Li6 V12 N22]'
_cell_volume [579.1014]
_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 0.1916 0.3084 0.8567 1
Li Li1 2 0.0000 0.0000 0.8741 1
V V2 8 0.0751 0.7874 0.5532 1
V V3 4 0.1189 0.6189 0.0767 1
N N4 8 0.0720 0.7663 0.2147 1
N N5 8 0.0835 0.1760 0.6519 1
N N6 4 0.1479 0.6479 0.7216 1
N N7 2 0.0000 0.5000 0.1049 1
] | 0.761 | 0.179 | 0.2677 | 0.1438 |
MP | Ca3Mn2O7 | data_[Ca12Mn8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [19.4906]
_cell_length_b [5.3217]
_cell_length_c [5.3614]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ca3Mn2O7]
_chemical_formula_sum '[Ca12 Mn8 O28]'
_cell_volume [556.1107]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.1873 0.2562 0.7118 1
Ca Ca1 4 0.0000 0.2556 0.7934 1
Mn Mn2 8 0.0982 0.2494 0.2503 1
O O3 8 0.0841 0.4561 0.5434 1
O O4 8 0.1111 0.0435 0.9588 1
O O5 8 0.1958 0.3013 0.2611 1
O O6 4 0.0000 0.1817 0.2358 1
] | 0.41 | 0.017 | 0.1796 | 0.0232 |
MP | Ti2Co3Te3O16 | data_[Ti4Co6Te6O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Co 1.8800 1.3500 0.7683
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.7487]
_cell_length_b [6.0764]
_cell_length_c [9.3066]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.7934]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ti2Co3Te3O16]
_chemical_formula_sum '[Ti4 Co6 Te6 O32]'
_cell_volume [607.5469]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.1405 0.5000 0.0382 1
Ti Ti1 2 0.3214 0.0000 0.4877 1
Co Co2 4 0.0801 0.2498 0.2990 1
Co Co3 2 0.1735 0.0000 0.7910 1
Te Te4 4 0.4223 0.2489 0.7851 1
Te Te5 2 0.3283 0.5000 0.2851 1
O O6 4 0.0786 0.2520 0.8922 1
O O7 4 0.2420 0.2910 0.1505 1
O O8 4 0.2743 0.2210 0.6671 1
O O9 4 0.4012 0.2471 0.4012 1
O O10 2 0.0179 0.5000 0.1545 1
O O11 2 0.1720 0.0000 0.4098 1
O O12 2 0.1786 0.5000 0.3953 1
O O13 2 0.3480 0.5000 0.8937 1
O O14 2 0.3536 0.0000 0.9041 1
O O15 2 0.4865 0.0000 0.6628 1
O O16 2 0.4867 0.5000 0.1966 1
O O17 2 0.4959 0.5000 0.6752 1
] | 0.345 | 0.123 | 0.1596 | 0.1087 |
MP | BaMg(CO3)2 | data_[Ba3Mg3C6O18]
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
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.0910]
_cell_length_b [5.0910]
_cell_length_c [16.9443]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [BaMg(CO3)2]
_chemical_formula_sum '[Ba3 Mg3 C6 O18]'
_cell_volume [380.3374]
_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
[
Ba Ba0 3 0.0000 0.0000 0.0000 1
Mg Mg1 3 -0.0000 -0.0000 0.5000 1
C C2 6 0.0000 0.0000 0.2400 1
O O3 18 0.0395 0.5197 0.9089 1
] | 4.085 | 0.005 | 0.6229 | 0.0088 |
MP | Y2CdPb | data_[Y4Cd2Pb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Cd 1.6900 1.5500 1.0900
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [12.3633]
_cell_length_b [12.9562]
_cell_length_c [18.3859]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Y2CdPb]
_chemical_formula_sum '[Y4 Cd2 Pb2]'
_cell_volume [2945.0529]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.2301 0.5000 0.5000 1
Cd Cd1 2 0.0000 0.0000 0.0000 1
Pb Pb2 2 0.0000 0.5000 0.5000 1
] | 0.151 | 2.314 | 0.0879 | 0.7037 |
MP | K2Mg(PSe3)2 | data_[K4Mg2P4Se12]
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
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.5810]
_cell_length_b [13.0411]
_cell_length_c [9.0904]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.7501]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2Mg(PSe3)2]
_chemical_formula_sum '[K4 Mg2 P4 Se12]'
_cell_volume [663.4203]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.3451 0.1964 0.0537 1
Mg Mg1 2 0.0000 0.0000 0.5000 1
P P2 4 0.3530 0.5244 0.8644 1
Se Se3 4 0.0875 0.1009 0.2668 1
Se Se4 4 0.1865 0.6616 0.8999 1
Se Se5 4 0.4534 0.0466 0.7704 1
] | 1.875 | 0.0 | 0.441 | 0.0 |
MP | LiMn3O4 | data_[Li2Mn6O8]
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 [Cm]
_cell_length_a [6.2998]
_cell_length_b [8.6525]
_cell_length_c [3.1442]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3395]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [LiMn3O4]
_chemical_formula_sum '[Li2 Mn6 O8]'
_cell_volume [171.3390]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0071 0.0000 0.5208 1
Mn Mn1 4 0.2511 0.7494 0.0062 1
Mn Mn2 2 0.4997 0.0000 0.4842 1
O O3 4 0.4998 0.2317 0.5013 1
O O4 2 0.2339 0.5000 0.9098 1
O O5 2 0.2576 0.0000 0.0702 1
] | 0.665 | 0.053 | 0.2463 | 0.0569 |
MP | Li2MnCoO4 | data_[Li8Mn4Co4O16]
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 [C2/c]
_cell_length_a [10.2695]
_cell_length_b [5.9835]
_cell_length_c [5.0602]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4005]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2MnCoO4]
_chemical_formula_sum '[Li8 Mn4 Co4 O16]'
_cell_volume [293.2838]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2498 0.8708 0.7577 1
Mn Mn1 4 0.0000 0.3739 0.2500 1
Co Co2 4 0.0000 0.1211 0.7500 1
O O3 8 0.1117 0.3914 0.0038 1
O O4 8 0.1138 0.1451 0.4783 1
] | 0.452 | 0.021 | 0.1918 | 0.0275 |
MP | Cs2NbAgSe4 | data_[Cs16Nb8Ag8Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Nb 1.6000 1.4500 0.8200
Ag 1.9300 1.6000 1.0867
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [6.1779]
_cell_length_b [14.9795]
_cell_length_c [25.9610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Cs2NbAgSe4]
_chemical_formula_sum '[Cs16 Nb8 Ag8 Se32]'
_cell_volume [2402.4793]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 16 0.0000 0.0000 0.3207 1
Nb Nb1 8 0.0000 0.0000 0.5000 1
Ag Ag2 8 0.0000 0.0000 0.0000 1
Se Se3 32 0.0306 0.1535 0.8051 1
] | 1.821 | 0.0 | 0.4346 | 0.0 |
MP | Na5SnAs3 | data_[Na20Sn4As12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sn 1.9600 1.4500 0.8300
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.6341]
_cell_length_b [7.6990]
_cell_length_c [16.1762]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.7743]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na5SnAs3]
_chemical_formula_sum '[Na20 Sn4 As12]'
_cell_volume [914.1419]
_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 0.0072 0.1599 0.5826 1
Na Na1 4 0.0925 0.0053 0.2585 1
Na Na2 4 0.2523 0.5244 0.5862 1
Na Na3 4 0.3137 0.6409 0.2432 1
Na Na4 4 0.4114 0.0409 0.5890 1
Sn Sn5 4 0.3395 0.1470 0.9099 1
As As6 4 0.0603 0.2307 0.4171 1
As As7 4 0.3307 0.7061 0.4287 1
As As8 4 0.3629 0.2479 0.7609 1
] | 0.405 | 0.0 | 0.1781 | 0.0 |
MP | CrSi2 | data_[Cr3Si6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [P6_222]
_cell_length_a [4.4105]
_cell_length_b [4.4105]
_cell_length_c [6.3708]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [180]
_chemical_formula_structural [CrSi2]
_chemical_formula_sum '[Cr3 Si6]'
_cell_volume [107.3237]
_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
[
Cr Cr0 3 0.0000 0.5000 0.1667 1
Si Si1 6 0.1662 0.3323 0.5000 1
] | 0.364 | 0.013 | 0.1656 | 0.0188 |
MP | Li2VOF3 | data_[Li4V2O2F6]
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 [Pc]
_cell_length_a [6.0328]
_cell_length_b [5.0664]
_cell_length_c [5.4848]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.5998]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Li2VOF3]
_chemical_formula_sum '[Li4 V2 O2 F6]'
_cell_volume [149.8978]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.4140 0.2700 0.3669 1
Li Li1 2 0.6914 0.2680 0.9240 1
V V2 2 0.9909 0.2753 0.5121 1
O O3 2 0.8677 0.4578 0.7282 1
F F4 2 0.1108 0.0574 0.2624 1
F F5 2 0.3571 0.3975 0.6818 1
F F6 2 0.6524 0.0903 0.2918 1
] | 1.68 | 0.069 | 0.4174 | 0.0698 |
MP | CaSiO3 | data_[Ca6Si6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7405]
_cell_length_b [6.7860]
_cell_length_c [9.4121]
_cell_angle_alpha [69.2739]
_cell_angle_beta [83.6622]
_cell_angle_gamma [75.8108]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaSiO3]
_chemical_formula_sum '[Ca6 Si6 O18]'
_cell_volume [390.2426]
_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
[
Ca Ca0 2 0.0778 0.4160 0.3371 1
Ca Ca1 2 0.2365 0.2569 0.9996 1
Ca Ca2 2 0.4115 0.7617 0.3492 1
Si Si3 2 0.0386 0.0240 0.7004 1
Si Si4 2 0.2700 0.7721 0.9840 1
Si Si5 2 0.3871 0.6651 0.7055 1
O O6 2 0.0470 0.7268 0.4017 1
O O7 2 0.1289 0.5983 0.0612 1
O O8 2 0.1342 0.0043 0.8635 1
O O9 2 0.1441 0.1074 0.2627 1
O O10 2 0.2379 0.9055 0.6139 1
O O11 2 0.2640 0.4741 0.7423 1
O O12 2 0.3879 0.8406 0.0927 1
O O13 2 0.4187 0.3778 0.4062 1
O O14 2 0.4502 0.6901 0.8638 1
] | 4.734 | 0.023 | 0.6595 | 0.0295 |
MP | SbTeIr | data_[Sb4Te4Ir4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Te 2.1000 1.4000 1.2933
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [6.4900]
_cell_length_b [6.4900]
_cell_length_c [6.4900]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [SbTeIr]
_chemical_formula_sum '[Sb4 Te4 Ir4]'
_cell_volume [273.3544]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.1264 0.8736 0.3736 1
Te Te1 4 0.1271 0.6271 0.8729 1
Ir Ir2 4 0.0026 0.0026 0.0026 1
] | 0.695 | 0.0 | 0.2531 | 0.0 |
MP | Li2Cr3SnO8 | data_[Li4Cr6Sn2O16]
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
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.2665]
_cell_length_b [6.0122]
_cell_length_c [6.1163]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.0958]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li2Cr3SnO8]
_chemical_formula_sum '[Li4 Cr6 Sn2 O16]'
_cell_volume [312.6292]
_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 0.1232 0.0000 0.3625 1
Cr Cr1 4 0.2500 0.2500 0.0000 1
Cr Cr2 2 0.0000 0.5000 0.0000 1
Sn Sn3 2 0.0000 0.5000 0.5000 1
O O4 8 0.0109 0.2734 0.7729 1
O O5 4 0.2260 0.5000 0.2006 1
O O6 4 0.2419 0.5000 0.7693 1
] | 0.786 | 0.02 | 0.273 | 0.0264 |
MP | UH12(NO4)2 | data_[U1H12N2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
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 [P-1]
_cell_length_a [5.6535]
_cell_length_b [5.9969]
_cell_length_c [6.3142]
_cell_angle_alpha [105.0119]
_cell_angle_beta [90.8053]
_cell_angle_gamma [96.0548]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [UH12(NO4)2]
_chemical_formula_sum '[U1 H12 N2 O8]'
_cell_volume [205.4228]
_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
[
U U0 1 0.5000 0.5000 0.5000 1
H H1 2 0.0535 0.6386 0.3075 1
H H2 2 0.2052 0.7931 0.8271 1
H H3 2 0.2062 0.1453 0.0500 1
H H4 2 0.2250 0.8978 0.3928 1
H H5 2 0.2831 0.6107 0.9512 1
H H6 2 0.3534 0.1691 0.8472 1
N N7 2 0.2209 0.7203 0.3645 1
O O8 2 0.2081 0.0858 0.8899 1
O O9 2 0.2257 0.6238 0.8037 1
O O10 2 0.2958 0.2305 0.3897 1
O O11 2 0.3883 0.6379 0.2062 1
] | 2.337 | 0.145 | 0.4901 | 0.123 |
MP | BaNaLi3(BO2)6 | data_[Ba6Na6Li18B36O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [9.5609]
_cell_length_b [9.5609]
_cell_length_c [18.9914]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [BaNaLi3(BO2)6]
_chemical_formula_sum '[Ba6 Na6 Li18 B36 O72]'
_cell_volume [1503.4275]
_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
[
Ba Ba0 6 0.0000 0.0000 0.1476 1
Na Na1 6 0.0000 0.0000 0.3314 1
Li Li2 18 0.0448 0.7710 0.5537 1
B B3 18 0.0143 0.4030 0.9184 1
B B4 18 0.0243 0.5292 0.6617 1
O O5 18 0.0163 0.4989 0.8657 1
O O6 18 0.0202 0.2233 0.0369 1
O O7 18 0.0381 0.2415 0.6196 1
O O8 18 0.0759 0.5849 0.3948 1
] | 5.31 | 0.0 | 0.6882 | 0.0 |
MP | Ba8Eu(BN2)6 | data_[Ba8Eu1B6N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Eu 1.2000 1.8500 1.1985
B 2.0400 0.8500 0.4100
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [8.0308]
_cell_length_b [8.0308]
_cell_length_c [8.0308]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Ba8Eu(BN2)6]
_chemical_formula_sum '[Ba8 Eu1 B6 N12]'
_cell_volume [517.9294]
_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 8 0.2618 0.2618 0.2618 1
Eu Eu1 1 0.0000 0.0000 0.0000 1
B B2 3 0.0000 0.0000 0.5000 1
B B3 3 0.0000 0.5000 0.5000 1
N N4 6 0.0000 0.0000 0.3302 1
N N5 6 0.1678 0.5000 0.5000 1
] | 0.367 | 0.0 | 0.1665 | 0.0 |
MP | Nb2OF8 | data_[Nb8O4F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [9.3901]
_cell_length_b [5.4574]
_cell_length_c [15.6964]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3565]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Nb2OF8]
_chemical_formula_sum '[Nb8 O4 F32]'
_cell_volume [779.2467]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 4 0.0934 0.1987 0.8771 1
Nb Nb1 4 0.4639 0.0664 0.3447 1
O O2 4 0.2950 0.0555 0.8604 1
F F3 4 0.0675 0.1241 0.4158 1
F F4 4 0.0948 0.3047 0.6179 1
F F5 4 0.1394 0.4584 0.8077 1
F F6 4 0.1968 0.3271 0.9858 1
F F7 4 0.3651 0.1975 0.2204 1
F F8 4 0.3956 0.1039 0.5685 1
F F9 4 0.4731 0.3763 0.3982 1
F F10 2 0.0000 0.0502 0.7500 1
F F11 2 0.5000 0.1918 0.7500 1
] | 4.212 | 0.013 | 0.6305 | 0.0188 |
MP | NaZn4H18SClO16 | data_[Na2Zn8H36S2Cl2O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
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 [P-3]
_cell_length_a [8.4712]
_cell_length_b [8.4712]
_cell_length_c [13.1898]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [NaZn4H18SClO16]
_chemical_formula_sum '[Na2 Zn8 H36 S2 Cl2 O32]'
_cell_volume [819.7144]
_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 0.3333 0.6667 0.0919 1
Zn Zn1 6 0.1275 0.7136 0.4926 1
Zn Zn2 2 0.0000 0.0000 0.3625 1
H H3 6 0.0088 0.4597 0.2159 1
H H4 6 0.0483 0.3208 0.9982 1
H H5 6 0.0760 0.3174 0.2048 1
H H6 6 0.0910 0.3250 0.6548 1
H H7 6 0.1194 0.4785 0.3548 1
H H8 6 0.1776 0.4195 0.9075 1
S S9 2 0.3333 0.6667 0.7232 1
Cl Cl10 2 0.0000 0.0000 0.1889 1
O O11 6 0.0631 0.2494 0.5930 1
O O12 6 0.1055 0.4790 0.4293 1
O O13 6 0.1192 0.4475 0.2155 1
O O14 6 0.1735 0.4939 0.7613 1
O O15 6 0.1785 0.3999 0.9808 1
O O16 2 0.3333 0.6667 0.6098 1
] | 3.284 | 0.013 | 0.5698 | 0.0188 |
MP | RbZn4(BO3)3 | data_[Rb2Zn8B6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Zn 1.6500 1.3500 0.8800
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [6.9799]
_cell_length_b [5.0623]
_cell_length_c [12.9196]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.0828]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [RbZn4(BO3)3]
_chemical_formula_sum '[Rb2 Zn8 B6 O18]'
_cell_volume [455.8475]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.0000 0.2763 0.2500 1
Zn Zn1 4 0.2085 0.1671 0.5608 1
Zn Zn2 4 0.4885 0.3501 0.1246 1
B B3 4 0.1901 0.3452 0.9540 1
B B4 2 0.5000 0.1549 0.7500 1
O O5 4 0.0433 0.2479 0.8926 1
O O6 4 0.2633 0.3974 0.4382 1
O O7 4 0.2750 0.2025 0.0372 1
O O8 4 0.4063 0.2922 0.6696 1
O O9 2 0.5000 0.1206 0.2500 1
] | 2.781 | 0.001 | 0.5303 | 0.0024 |
MP | H3SNO4 | data_[H12S4N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.1166]
_cell_length_b [10.9460]
_cell_length_c [8.2618]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.0973]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H3SNO4]
_chemical_formula_sum '[H12 S4 N4 O16]'
_cell_volume [364.1424]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.1727 0.6278 0.1298 1
H H1 4 0.4574 0.0913 0.3229 1
H H2 4 0.4623 0.7395 0.2013 1
S S3 4 0.0737 0.0901 0.7659 1
N N4 4 0.3580 0.6575 0.1211 1
O O5 4 0.0819 0.0305 0.3010 1
O O6 4 0.1250 0.1437 0.9431 1
O O7 4 0.2265 0.6886 0.9153 1
O O8 4 0.3434 0.1038 0.7524 1
] | 5.09 | 0.17 | 0.6776 | 0.1384 |
MP | CuSb2ClO3 | data_[Cu16Sb32Cl16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Sb 2.0500 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [7.8431]
_cell_length_b [13.6082]
_cell_length_c [18.8597]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [CuSb2ClO3]
_chemical_formula_sum '[Cu16 Sb32 Cl16 O48]'
_cell_volume [2012.9084]
_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
[
Cu Cu0 8 0.2389 0.4965 0.7683 1
Cu Cu1 4 0.0000 0.2457 0.2234 1
Cu Cu2 4 0.0000 0.2536 0.7780 1
Sb Sb3 8 0.2373 0.1610 0.0810 1
Sb Sb4 8 0.2378 0.6599 0.4178 1
Sb Sb5 4 0.0000 0.0708 0.5807 1
Sb Sb6 4 0.0000 0.0834 0.9198 1
Sb Sb7 4 0.0000 0.4209 0.0782 1
Sb Sb8 4 0.0000 0.4250 0.4164 1
Cl Cl9 8 0.2480 0.3329 0.2527 1
Cl Cl10 4 0.0000 0.0856 0.2717 1
Cl Cl11 4 0.0000 0.4127 0.7279 1
O O12 8 0.1871 0.0216 0.1057 1
O O13 8 0.1875 0.3552 0.0213 1
O O14 8 0.1884 0.5191 0.3881 1
O O15 8 0.1885 0.1489 0.9761 1
O O16 4 0.0000 0.0447 0.4748 1
O O17 4 0.0000 0.2098 0.1119 1
O O18 4 0.0000 0.2938 0.8876 1
O O19 4 0.0000 0.4526 0.5210 1
] | 0.616 | 0.037 | 0.2347 | 0.0429 |
MP | Mg11(Fe15O28)2 | data_[Mg11Fe30O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.0195]
_cell_length_b [6.0241]
_cell_length_c [34.5863]
_cell_angle_alpha [85.0834]
_cell_angle_beta [85.0170]
_cell_angle_gamma [60.0319]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mg11(Fe15O28)2]
_chemical_formula_sum '[Mg11 Fe30 O56]'
_cell_volume [1081.0827]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 1 0.0002 0.0003 0.5000 1
Mg Mg1 1 0.0713 0.5707 0.7862 1
Mg Mg2 1 0.1406 0.1451 0.0701 1
Mg Mg3 1 0.2142 0.7145 0.3570 1
Mg Mg4 1 0.2854 0.2859 0.6429 1
Mg Mg5 1 0.4286 0.4285 0.2143 1
Mg Mg6 1 0.4995 0.0003 0.5000 1
Mg Mg7 1 0.5717 0.5708 0.7862 1
Mg Mg8 1 0.7143 0.7145 0.3570 1
Mg Mg9 1 0.7857 0.2859 0.6429 1
Mg Mg10 1 0.9284 0.4284 0.2142 1
Fe Fe11 1 0.0237 0.5069 0.4455 1
Fe Fe12 1 0.0707 0.0728 0.7858 1
Fe Fe13 1 0.0713 0.5715 0.2856 1
Fe Fe14 1 0.1149 0.6313 0.1264 1
Fe Fe15 1 0.1698 0.6565 0.0173 1
Fe Fe16 1 0.2141 0.2150 0.3569 1
Fe Fe17 1 0.2146 0.7138 0.8574 1
Fe Fe18 1 0.2620 0.7786 0.6974 1
Fe Fe19 1 0.3094 0.7928 0.5886 1
Fe Fe20 1 0.3571 0.8572 0.4285 1
Fe Fe21 1 0.3614 0.3480 0.9304 1
Fe Fe22 1 0.3617 0.8587 0.9304 1
Fe Fe23 1 0.4052 0.9215 0.2687 1
Fe Fe24 1 0.4524 0.9369 0.1594 1
Fe Fe25 1 0.5000 0.4998 0.5002 1
Fe Fe26 1 0.5017 0.0005 0.9973 1
Fe Fe27 1 0.5495 0.0623 0.8386 1
Fe Fe28 1 0.5947 0.0791 0.7312 1
Fe Fe29 1 0.6433 0.1421 0.5714 1
Fe Fe30 1 0.6451 0.1484 0.0697 1
Fe Fe31 1 0.6452 0.6378 0.0699 1
Fe Fe32 1 0.6905 0.2076 0.4115 1
Fe Fe33 1 0.7380 0.2215 0.3025 1
Fe Fe34 1 0.7856 0.2862 0.1428 1
Fe Fe35 1 0.7859 0.7852 0.6429 1
Fe Fe36 1 0.8505 0.8587 0.9304 1
Fe Fe37 1 0.8760 0.3722 0.8760 1
Fe Fe38 1 0.9277 0.4301 0.7146 1
Fe Fe39 1 0.9290 0.9277 0.2143 1
Fe Fe40 1 0.9762 0.4931 0.5545 1
O O41 1 0.0405 0.5290 0.3899 1
O O42 1 0.0456 0.5464 0.8932 1
O O43 1 0.0469 0.0135 0.8936 1
O O44 1 0.0530 0.0320 0.3923 1
O O45 1 0.0902 0.1097 0.1789 1
O O46 1 0.0943 0.6043 0.6782 1
O O47 1 0.0952 0.1310 0.6786 1
O O48 1 0.1016 0.6132 0.1819 1
O O49 1 0.1814 0.6783 0.9606 1
O O50 1 0.1896 0.1564 0.4644 1
O O51 1 0.1917 0.6822 0.4648 1
O O52 1 0.2155 0.1614 0.9611 1
O O53 1 0.2326 0.2544 0.7508 1
O O54 1 0.2375 0.7456 0.2496 1
O O55 1 0.2389 0.2721 0.2499 1
O O56 1 0.2450 0.7570 0.7529 1
O O57 1 0.3262 0.8144 0.5332 1
O O58 1 0.3340 0.3025 0.0360 1
O O59 1 0.3341 0.8278 0.0361 1
O O60 1 0.3387 0.3171 0.5355 1
O O61 1 0.3755 0.3970 0.3219 1
O O62 1 0.3787 0.8899 0.8210 1
O O63 1 0.3815 0.4155 0.8217 1
O O64 1 0.3879 0.9000 0.3242 1
O O65 1 0.4697 0.9630 0.1036 1
O O66 1 0.4758 0.4408 0.6075 1
O O67 1 0.4767 0.9672 0.6078 1
O O68 1 0.4768 0.4569 0.1073 1
O O69 1 0.5150 0.5467 0.8932 1
O O70 1 0.5227 0.0320 0.3923 1
O O71 1 0.5246 0.5582 0.3927 1
O O72 1 0.5351 0.0356 0.8940 1
O O73 1 0.6115 0.1011 0.6759 1
O O74 1 0.6169 0.5860 0.1784 1
O O75 1 0.6201 0.1101 0.1792 1
O O76 1 0.6233 0.6042 0.6782 1
O O77 1 0.6612 0.6823 0.4649 1
O O78 1 0.6642 0.1614 0.9608 1
O O79 1 0.6645 0.7123 0.9610 1
O O80 1 0.6736 0.1857 0.4672 1
O O81 1 0.7553 0.2431 0.2471 1
O O82 1 0.7608 0.7278 0.7506 1
O O83 1 0.7621 0.2543 0.7508 1
O O84 1 0.7676 0.7455 0.2496 1
O O85 1 0.8068 0.3255 0.0438 1
O O86 1 0.8076 0.8279 0.0367 1
O O87 1 0.8087 0.3172 0.5355 1
O O88 1 0.8103 0.8439 0.5357 1
O O89 1 0.8972 0.3856 0.8198 1
O O90 1 0.9038 0.8708 0.3214 1
O O91 1 0.9056 0.3969 0.3219 1
O O92 1 0.9106 0.8899 0.8210 1
O O93 1 0.9481 0.9674 0.6078 1
O O94 1 0.9499 0.9835 0.1072 1
O O95 1 0.9514 0.4583 0.1076 1
O O96 1 0.9598 0.4703 0.6101 1
] | 1.121 | 0.119 | 0.336 | 0.106 |
MP | SrAlSi5N7O2 | data_[Sr1Al1Si5N7O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.9374]
_cell_length_b [6.8045]
_cell_length_c [6.8630]
_cell_angle_alpha [75.3217]
_cell_angle_beta [69.4952]
_cell_angle_gamma [69.0792]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [SrAlSi5N7O2]
_chemical_formula_sum '[Sr1 Al1 Si5 N7 O2]'
_cell_volume [199.5458]
_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 0.2799 0.0104 0.9956 1
Al Al1 1 0.8251 0.5272 0.1471 1
Si Si2 1 0.3255 0.3328 0.3322 1
Si Si3 1 0.4851 0.8594 0.4797 1
Si Si4 1 0.5017 0.4685 0.8547 1
Si Si5 1 0.8163 0.1442 0.5318 1
Si Si6 1 0.9895 0.6608 0.6608 1
N N7 1 0.2154 0.1009 0.4437 1
N N8 1 0.2398 0.4438 0.0989 1
N N9 1 0.3098 0.6903 0.6880 1
N N10 1 0.6297 0.2284 0.7693 1
N N11 1 0.6929 0.2971 0.3155 1
N N12 1 0.7601 0.5675 0.8895 1
N N13 1 0.7679 0.8951 0.5515 1
O O14 1 0.0773 0.4998 0.4932 1
O O15 1 0.6151 0.7739 0.2483 1
] | 3.577 | 0.018 | 0.5905 | 0.0243 |
MP | Li6Cr(BO3)3 | data_[Li24Cr4B12O36]
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
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 [6.9874]
_cell_length_b [16.6081]
_cell_length_c [6.4990]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.7398]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li6Cr(BO3)3]
_chemical_formula_sum '[Li24 Cr4 B12 O36]'
_cell_volume [732.6068]
_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 0.0698 0.0068 0.6754 1
Li Li1 4 0.1382 0.0544 0.0998 1
Li Li2 4 0.2744 0.2020 0.1223 1
Li Li3 4 0.3126 0.5387 0.9500 1
Li Li4 4 0.4008 0.7093 0.9492 1
Li Li5 4 0.4574 0.0438 0.8358 1
Cr Cr6 4 0.0554 0.6937 0.1678 1
B B7 4 0.0812 0.6374 0.6495 1
B B8 4 0.2780 0.1280 0.4940 1
B B9 4 0.4248 0.6114 0.3086 1
O O10 4 0.0058 0.6644 0.4442 1
O O11 4 0.1051 0.0826 0.4494 1
O O12 4 0.1075 0.5566 0.6859 1
O O13 4 0.1092 0.6950 0.8098 1
O O14 4 0.2456 0.2084 0.4314 1
O O15 4 0.2992 0.5486 0.2420 1
O O16 4 0.3590 0.6905 0.2553 1
O O17 4 0.3869 0.0970 0.0721 1
O O18 4 0.4619 0.0996 0.5822 1
] | 2.361 | 0.084 | 0.4924 | 0.0813 |
MP | TbCO4 | data_[Tb18C18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-6]
_cell_length_a [12.1471]
_cell_length_b [12.1471]
_cell_length_c [9.7130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [174]
_chemical_formula_structural [TbCO4]
_chemical_formula_sum '[Tb18 C18 O72]'
_cell_volume [1241.1568]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 6 0.1026 0.5545 0.2602 1
Tb Tb1 6 0.1118 0.8820 0.2432 1
Tb Tb2 6 0.4360 0.2124 0.2439 1
C C3 3 0.1533 0.6872 0.0000 1
C C4 3 0.1951 0.0188 0.5000 1
C C5 3 0.2049 0.0905 0.0000 1
C C6 3 0.2218 0.7590 0.5000 1
C C7 3 0.4965 0.1358 0.5000 1
C C8 3 0.5592 0.1283 0.0000 1
O O9 6 0.0102 0.3414 0.1902 1
O O10 6 0.1530 0.7376 0.1166 1
O O11 6 0.1817 0.4327 0.3832 1
O O12 6 0.2381 0.1509 0.1161 1
O O13 6 0.2444 0.0685 0.3824 1
O O14 6 0.3345 0.3258 0.3083 1
O O15 6 0.4964 0.0854 0.3831 1
O O16 6 0.5094 0.4088 0.1165 1
O O17 3 0.0322 0.1706 0.0000 1
O O18 3 0.0902 0.9095 0.5000 1
O O19 3 0.1507 0.5792 0.0000 1
O O20 3 0.1614 0.6357 0.5000 1
O O21 3 0.4917 0.2399 0.5000 1
O O22 3 0.4935 0.1859 0.0000 1
O O23 2 0.0000 0.0000 0.2529 1
O O24 2 0.3333 0.6667 0.7577 1
O O25 2 0.6667 0.3333 0.7446 1
] | 0.0 | 0.013 | 0.0 | 0.0188 |
MP | Sn3(HO2)2 | data_[Sn12H8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-42_1c]
_cell_length_a [8.0080]
_cell_length_b [8.0080]
_cell_length_c [9.1495]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [114]
_chemical_formula_structural [Sn3(HO2)2]
_chemical_formula_sum '[Sn12 H8 O16]'
_cell_volume [586.7467]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 8 0.1178 0.2965 0.0014 1
Sn Sn1 4 0.0000 0.0000 0.2785 1
H H2 8 0.1595 0.6770 0.7586 1
O O3 8 0.0824 0.8118 0.1246 1
O O4 8 0.1070 0.7541 0.8307 1
] | 2.308 | 0.014 | 0.4873 | 0.0199 |
MP | CeSe2 | data_[Ce72Se144]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [23.0966]
_cell_length_b [23.0966]
_cell_length_c [32.3094]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [CeSe2]
_chemical_formula_sum '[Ce72 Se144]'
_cell_volume [14926.3609]
_cell_formula_units_Z [72]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 18 0.0046 0.5364 0.1096 1
Ce Ce1 18 0.0144 0.5990 0.6929 1
Ce Ce2 18 0.0399 0.7697 0.5967 1
Ce Ce3 18 0.0482 0.9071 0.1365 1
Se Se4 18 0.0090 0.3706 0.9350 1
Se Se5 18 0.0093 0.7212 0.9501 1
Se Se6 18 0.0429 0.9176 0.8630 1
Se Se7 18 0.0613 0.8492 0.0663 1
Se Se8 18 0.0630 0.5965 0.1821 1
Se Se9 18 0.0775 0.5344 0.3085 1
Se Se10 18 0.0823 0.5027 0.0636 1
Se Se11 18 0.0892 0.8682 0.2049 1
] | 0.944 | 0.529 | 0.3045 | 0.3069 |
MP | La3Si2ClO8 | data_[La12Si8Cl4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Si 1.9000 1.1000 0.5400
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.6561]
_cell_length_b [6.5661]
_cell_length_c [8.9067]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.1505]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [La3Si2ClO8]
_chemical_formula_sum '[La12 Si8 Cl4 O32]'
_cell_volume [848.4630]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 8 0.1844 0.3960 0.6707 1
La La1 4 0.0000 0.0690 0.2500 1
Si Si2 8 0.1582 0.0563 0.0264 1
Cl Cl3 4 0.0000 0.4754 0.7500 1
O O4 8 0.0788 0.1216 0.5326 1
O O5 8 0.1443 0.2372 0.1468 1
O O6 8 0.1540 0.1180 0.8476 1
O O7 8 0.2408 0.4443 0.4190 1
] | 4.412 | 0.0 | 0.642 | 0.0 |
MP | LiFePO4 | data_[Li4Fe4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.7006]
_cell_length_b [5.8589]
_cell_length_c [8.0679]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [LiFePO4]
_chemical_formula_sum '[Li4 Fe4 P4 O16]'
_cell_volume [269.4614]
_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 0.2500 0.2500 0.2500 1
Fe Fe1 4 0.0000 0.0000 0.0000 1
P P2 4 0.0000 0.2500 0.6289 1
O O3 8 0.0000 0.0295 0.7368 1
O O4 8 0.2230 0.2500 0.5127 1
] | 3.371 | 0.092 | 0.5761 | 0.0871 |
MP | LiMn2F5 | data_[Li4Mn8F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.1205]
_cell_length_b [10.5355]
_cell_length_c [10.4918]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [LiMn2F5]
_chemical_formula_sum '[Li4 Mn8 F20]'
_cell_volume [455.4656]
_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 0.1766 0.7500 1
Mn Mn1 8 0.0000 0.1394 0.0695 1
F F2 8 0.0000 0.0534 0.6159 1
F F3 8 0.0000 0.3099 0.5673 1
F F4 4 0.0000 0.2357 0.2500 1
] | 3.19 | 0.037 | 0.5629 | 0.0429 |
MP | KCuSb3F18 | data_[K4Cu4Sb12F72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cu 1.9000 1.3500 0.8200
Sb 2.0500 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.1939]
_cell_length_b [14.7214]
_cell_length_c [9.9044]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KCuSb3F18]
_chemical_formula_sum '[K4 Cu4 Sb12 F72]'
_cell_volume [1632.1320]
_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 0.0782 0.2500 0.4668 1
Cu Cu1 4 0.0000 0.0000 0.0000 1
Sb Sb2 8 0.2019 0.5473 0.6953 1
Sb Sb3 4 0.0250 0.7500 0.0963 1
F F4 8 0.0290 0.6156 0.0968 1
F F5 8 0.0719 0.5482 0.8347 1
F F6 8 0.1099 0.6346 0.5982 1
F F7 8 0.1229 0.0481 0.6012 1
F F8 8 0.1723 0.0517 0.0614 1
F F9 8 0.2118 0.5389 0.2986 1
F F10 8 0.2217 0.1437 0.2918 1
F F11 4 0.0073 0.7500 0.9058 1
F F12 4 0.0439 0.7500 0.2875 1
F F13 4 0.1425 0.2500 0.8790 1
F F14 4 0.1946 0.7500 0.0775 1
] | 0.282 | 0.0 | 0.1386 | 0.0 |
MP | Li2Fe3P9O28 | data_[Li2Fe3P9O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.1013]
_cell_length_b [9.0371]
_cell_length_c [9.2510]
_cell_angle_alpha [111.4396]
_cell_angle_beta [109.3038]
_cell_angle_gamma [98.4386]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2Fe3P9O28]
_chemical_formula_sum '[Li2 Fe3 P9 O28]'
_cell_volume [496.7496]
_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 0.2994 0.0771 0.7657 1
Fe Fe1 2 0.2307 0.9776 0.2376 1
Fe Fe2 1 0.5000 0.5000 0.0000 1
P P3 2 0.1406 0.6673 0.8891 1
P P4 2 0.2150 0.2411 0.0666 1
P P5 2 0.3103 0.2944 0.5768 1
P P6 2 0.3141 0.7593 0.4616 1
P P7 1 0.0000 0.5000 0.5000 1
O O8 2 0.0857 0.1080 0.8797 1
O O9 2 0.0894 0.3730 0.1156 1
O O10 2 0.1092 0.6548 0.7068 1
O O11 2 0.1214 0.6358 0.4455 1
O O12 2 0.1842 0.1159 0.4432 1
O O13 2 0.2164 0.4316 0.5464 1
O O14 2 0.2246 0.5371 0.9290 1
O O15 2 0.2419 0.7967 0.3090 1
O O16 2 0.2504 0.1717 0.1954 1
O O17 2 0.2629 0.8488 0.0196 1
O O18 2 0.3641 0.3017 0.7537 1
O O19 2 0.4183 0.3403 0.0825 1
O O20 2 0.4227 0.9148 0.6343 1
O O21 2 0.4733 0.6513 0.4405 1
] | 2.656 | 0.052 | 0.5196 | 0.056 |
MP | SrLaBr5 | data_[Sr2La2Br10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
La 1.1000 1.9500 1.1720
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.9644]
_cell_length_b [4.4117]
_cell_length_c [13.9659]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.3091]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [SrLaBr5]
_chemical_formula_sum '[Sr2 La2 Br10]'
_cell_volume [489.8997]
_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 0.4570 0.2500 0.6469 1
La La1 2 0.0496 0.7500 0.8398 1
Br Br2 2 0.0466 0.2500 0.6854 1
Br Br3 2 0.1487 0.7500 0.0646 1
Br Br4 2 0.3031 0.7500 0.5218 1
Br Br5 2 0.3169 0.2500 0.2608 1
Br Br6 2 0.3259 0.2500 0.8784 1
] | 2.764 | 0.054 | 0.5289 | 0.0577 |
MP | Li2VOF3 | data_[Li16V8O8F24]
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 [P1]
_cell_length_a [7.8437]
_cell_length_b [7.8457]
_cell_length_c [10.9684]
_cell_angle_alpha [69.1429]
_cell_angle_beta [69.4527]
_cell_angle_gamma [79.8616]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2VOF3]
_chemical_formula_sum '[Li16 V8 O8 F24]'
_cell_volume [589.6291]
_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 0.0785 0.6047 0.0381 1
Li Li1 1 0.0865 0.6037 0.5360 1
Li Li2 1 0.2184 0.2022 0.5623 1
Li Li3 1 0.2186 0.2037 0.0629 1
Li Li4 1 0.3523 0.3399 0.2856 1
Li Li5 1 0.3527 0.3390 0.7881 1
Li Li6 1 0.4491 0.9672 0.3176 1
Li Li7 1 0.4531 0.9761 0.8086 1
Li Li8 1 0.5845 0.1127 0.0421 1
Li Li9 1 0.5882 0.1041 0.5351 1
Li Li10 1 0.7165 0.7300 0.0420 1
Li Li11 1 0.7174 0.7007 0.5644 1
Li Li12 1 0.8499 0.8388 0.2854 1
Li Li13 1 0.8536 0.8408 0.7771 1
Li Li14 1 0.9470 0.4737 0.3136 1
Li Li15 1 0.9506 0.4706 0.8130 1
V V16 1 0.0075 0.9854 0.9948 1
V V17 1 0.0080 0.9839 0.4933 1
V V18 1 0.2307 0.7594 0.7460 1
V V19 1 0.2322 0.7603 0.2444 1
V V20 1 0.5056 0.4818 0.4974 1
V V21 1 0.5058 0.4885 0.9935 1
V V22 1 0.7314 0.2643 0.2443 1
V V23 1 0.7318 0.2562 0.7473 1
O O24 1 0.0311 0.8331 0.8867 1
O O25 1 0.0331 0.8319 0.3863 1
O O26 1 0.0781 0.7871 0.1374 1
O O27 1 0.0823 0.7852 0.6351 1
O O28 1 0.5326 0.3320 0.3882 1
O O29 1 0.5343 0.3310 0.8884 1
O O30 1 0.5780 0.2812 0.6401 1
O O31 1 0.5787 0.2929 0.1366 1
F F32 1 0.1542 0.4941 0.8608 1
F F33 1 0.1549 0.4947 0.3585 1
F F34 1 0.2407 0.4052 0.6108 1
F F35 1 0.2411 0.4103 0.1082 1
F F36 1 0.2527 0.1057 0.4067 1
F F37 1 0.2545 0.1036 0.9078 1
F F38 1 0.3523 0.0070 0.1597 1
F F39 1 0.3533 0.0044 0.6555 1
F F40 1 0.3979 0.7110 0.3721 1
F F41 1 0.4007 0.7162 0.8675 1
F F42 1 0.4593 0.6487 0.6227 1
F F43 1 0.4596 0.6600 0.1154 1
F F44 1 0.6559 0.9970 0.3590 1
F F45 1 0.6574 0.9881 0.8624 1
F F46 1 0.7417 0.9141 0.1097 1
F F47 1 0.7434 0.9056 0.6103 1
F F48 1 0.7504 0.6044 0.4100 1
F F49 1 0.7524 0.6077 0.9017 1
F F50 1 0.8444 0.5137 0.1565 1
F F51 1 0.8525 0.5026 0.6572 1
F F52 1 0.8984 0.2150 0.3711 1
F F53 1 0.9012 0.2138 0.8698 1
F F54 1 0.9597 0.1482 0.6219 1
F F55 1 0.9604 0.1567 0.1188 1
] | 1.077 | 0.159 | 0.3285 | 0.1317 |
MP | TiTe3O8 | data_[Ti8Te24O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3]
_cell_length_a [11.2261]
_cell_length_b [11.2261]
_cell_length_c [11.2261]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [206]
_chemical_formula_structural [TiTe3O8]
_chemical_formula_sum '[Ti8 Te24 O64]'
_cell_volume [1414.7698]
_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
[
Ti Ti0 8 0.2500 0.2500 0.2500 1
Te Te1 24 0.0000 0.2500 0.0460 1
O O2 48 0.1160 0.1883 0.6538 1
O O3 16 0.0782 0.0782 0.0782 1
] | 2.748 | 0.001 | 0.5275 | 0.0024 |
MP | Ca3Bi3N5 | data_[Ca6Bi6N10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Bi 2.0200 1.6000 1.0350
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.5493]
_cell_length_b [7.2259]
_cell_length_c [9.3530]
_cell_angle_alpha [102.5976]
_cell_angle_beta [106.8129]
_cell_angle_gamma [99.8544]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca3Bi3N5]
_chemical_formula_sum '[Ca6 Bi6 N10]'
_cell_volume [400.3002]
_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 0.1670 0.8393 0.7615 1
Ca Ca1 2 0.1808 0.6984 0.0892 1
Ca Ca2 2 0.2445 0.0178 0.4553 1
Bi Bi3 2 0.2419 0.5542 0.4429 1
Bi Bi4 2 0.3087 0.3458 0.7785 1
Bi Bi5 2 0.3181 0.1756 0.1277 1
N N6 2 0.0368 0.1401 0.7909 1
N N7 2 0.0614 0.3125 0.5210 1
N N8 2 0.1182 0.3906 0.1769 1
N N9 2 0.3894 0.6670 0.9151 1
N N10 2 0.4774 0.8993 0.6567 1
] | 0.659 | 0.367 | 0.2449 | 0.2402 |
MP | Li10V3Cr5O16 | data_[Li10V3Cr5O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.9390]
_cell_length_b [6.0128]
_cell_length_c [9.8511]
_cell_angle_alpha [89.8259]
_cell_angle_beta [89.8237]
_cell_angle_gamma [60.8403]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li10V3Cr5O16]
_chemical_formula_sum '[Li10 V3 Cr5 O16]'
_cell_volume [307.1981]
_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 0.0156 0.9748 0.5141 1
Li Li1 1 0.0210 0.9880 0.0123 1
Li Li2 1 0.1966 0.1918 0.4395 1
Li Li3 1 0.2153 0.5940 0.4456 1
Li Li4 1 0.3554 0.3235 0.2258 1
Li Li5 1 0.4131 0.7814 0.9477 1
Li Li6 1 0.6255 0.1976 0.4413 1
Li Li7 1 0.6801 0.6368 0.7248 1
Li Li8 1 0.8100 0.3755 0.9421 1
Li Li9 1 0.8160 0.7974 0.9419 1
V V10 1 0.1881 0.1481 0.7116 1
V V11 1 0.6639 0.1486 0.7110 1
V V12 1 0.8495 0.3264 0.2111 1
Cr Cr13 1 0.1777 0.6459 0.7139 1
Cr Cr14 1 0.3483 0.3145 0.9729 1
Cr Cr15 1 0.3560 0.8211 0.2142 1
Cr Cr16 1 0.6829 0.6499 0.4713 1
Cr Cr17 1 0.8496 0.8209 0.2134 1
O O18 1 0.0097 0.9756 0.8223 1
O O19 1 0.0236 0.9786 0.3242 1
O O20 1 0.0317 0.4769 0.8402 1
O O21 1 0.1839 0.6602 0.0944 1
O O22 1 0.1952 0.1434 0.0921 1
O O23 1 0.3377 0.3293 0.5922 1
O O24 1 0.3475 0.8054 0.5913 1
O O25 1 0.4937 0.4795 0.8378 1
O O26 1 0.4964 0.0074 0.8449 1
O O27 1 0.5175 0.5103 0.3375 1
O O28 1 0.5301 0.9665 0.3381 1
O O29 1 0.6781 0.6681 0.0971 1
O O30 1 0.6869 0.1452 0.0868 1
O O31 1 0.8466 0.3087 0.5836 1
O O32 1 0.8508 0.8058 0.5938 1
O O33 1 0.9918 0.5130 0.3389 1
] | 0.475 | 0.1 | 0.1982 | 0.0929 |
MP | CdSnO3 | data_[Cd6Sn6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.5532]
_cell_length_b [5.5532]
_cell_length_c [15.2938]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [CdSnO3]
_chemical_formula_sum '[Cd6 Sn6 O18]'
_cell_volume [408.4520]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 6 0.0000 0.0000 0.3657 1
Sn Sn1 6 0.0000 0.0000 0.1544 1
O O2 18 0.0202 0.6357 0.4236 1
] | 0.976 | 0.0 | 0.3105 | 0.0 |
MP | UH5(SeO5)2 | data_[U4H20Se8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.6081]
_cell_length_b [11.8973]
_cell_length_c [8.1903]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [UH5(SeO5)2]
_chemical_formula_sum '[U4 H20 Se8 O40]'
_cell_volume [1228.5627]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 4 0.2469 0.7500 0.8066 1
H H1 8 0.0203 0.0272 0.6586 1
H H2 4 0.0296 0.2500 0.6258 1
H H3 4 0.0696 0.2500 0.9797 1
H H4 4 0.1898 0.7500 0.2631 1
Se Se5 8 0.1769 0.5120 0.5243 1
O O6 8 0.0981 0.0188 0.6929 1
O O7 8 0.1046 0.5421 0.3632 1
O O8 8 0.2418 0.5971 0.9914 1
O O9 8 0.2465 0.1166 0.0918 1
O O10 4 0.1051 0.7500 0.8005 1
O O11 4 0.1119 0.2500 0.3263 1
] | 1.189 | 0.684 | 0.3473 | 0.3615 |
MP | Sr2LiReO6 | data_[Sr8Li4Re4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Li 0.9800 1.4500 0.9000
Re 1.9000 1.3500 0.7125
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.9558]
_cell_length_b [7.9558]
_cell_length_c [7.9558]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Sr2LiReO6]
_chemical_formula_sum '[Sr8 Li4 Re4 O24]'
_cell_volume [503.5695]
_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 8 0.2500 0.2500 0.2500 1
Li Li1 4 0.0000 0.0000 0.5000 1
Re Re2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2385 1
] | 1.655 | 0.011 | 0.4142 | 0.0164 |
MP | V3(PO4)4 | data_[V9P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.6417]
_cell_length_b [9.0241]
_cell_length_c [13.2911]
_cell_angle_alpha [84.2751]
_cell_angle_beta [89.0073]
_cell_angle_gamma [89.6323]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [V3(PO4)4]
_chemical_formula_sum '[V9 P12 O48]'
_cell_volume [911.8284]
_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
[
V V0 1 0.0123 0.5160 0.5073 1
V V1 1 0.1471 0.5741 0.8416 1
V V2 1 0.3603 0.7412 0.1745 1
V V3 1 0.4623 0.9905 0.5022 1
V V4 1 0.5190 0.3183 0.1578 1
V V5 1 0.5398 0.6751 0.8303 1
V V6 1 0.8536 0.0926 0.4922 1
V V7 1 0.9667 0.8442 0.1694 1
V V8 1 0.9887 0.1504 0.8278 1
P P9 1 0.1686 0.5196 0.2795 1
P P10 1 0.1876 0.2013 0.6157 1
P P11 1 0.2164 0.8548 0.9442 1
P P12 1 0.2895 0.0238 0.2790 1
P P13 1 0.3164 0.6743 0.6124 1
P P14 1 0.3350 0.3543 0.9475 1
P P15 1 0.6644 0.3126 0.3859 1
P P16 1 0.6871 0.9911 0.7217 1
P P17 1 0.7008 0.6345 0.0520 1
P P18 1 0.7857 0.8087 0.3907 1
P P19 1 0.8138 0.4636 0.7190 1
P P20 1 0.8314 0.1613 0.0532 1
O O21 1 0.0427 0.1022 0.5759 1
O O22 1 0.0558 0.4088 0.2412 1
O O23 1 0.0882 0.7279 0.9134 1
O O24 1 0.1076 0.9913 0.2409 1
O O25 1 0.1259 0.6660 0.5721 1
O O26 1 0.1278 0.6945 0.2402 1
O O27 1 0.1363 0.0057 0.9148 1
O O28 1 0.1391 0.3699 0.9010 1
O O29 1 0.1494 0.3660 0.5845 1
O O30 1 0.1703 0.5158 0.3970 1
O O31 1 0.1786 0.1760 0.7333 1
O O32 1 0.2102 0.8283 0.0657 1
O O33 1 0.2936 0.0126 0.3965 1
O O34 1 0.3016 0.6605 0.7357 1
O O35 1 0.3333 0.3555 0.0648 1
O O36 1 0.3600 0.8478 0.5880 1
O O37 1 0.3634 0.1515 0.5726 1
O O38 1 0.3665 0.5343 0.2322 1
O O39 1 0.3666 0.1717 0.2370 1
O O40 1 0.3775 0.5290 0.9072 1
O O41 1 0.3979 0.8269 0.9009 1
O O42 1 0.4163 0.8916 0.2462 1
O O43 1 0.4455 0.2409 0.9064 1
O O44 1 0.4532 0.5750 0.5786 1
O O45 1 0.5476 0.4247 0.4238 1
O O46 1 0.5497 0.7357 0.0870 1
O O47 1 0.5508 0.0899 0.7564 1
O O48 1 0.6024 0.8392 0.4321 1
O O49 1 0.6239 0.1380 0.4261 1
O O50 1 0.6359 0.1718 0.0902 1
O O51 1 0.6377 0.5117 0.7627 1
O O52 1 0.6416 0.8177 0.7446 1
O O53 1 0.6591 0.4711 0.0829 1
O O54 1 0.6709 0.3144 0.2684 1
O O55 1 0.7002 0.0058 0.5981 1
O O56 1 0.7104 0.6573 0.9341 1
O O57 1 0.7904 0.8225 0.2732 1
O O58 1 0.8233 0.4900 0.6016 1
O O59 1 0.8338 0.1621 0.9346 1
O O60 1 0.8534 0.2990 0.7480 1
O O61 1 0.8594 0.2998 0.4333 1
O O62 1 0.8622 0.6580 0.4276 1
O O63 1 0.8709 0.9878 0.0882 1
O O64 1 0.8721 0.6840 0.0965 1
O O65 1 0.8773 0.9986 0.7626 1
O O66 1 0.9122 0.9367 0.4235 1
O O67 1 0.9573 0.5645 0.7587 1
O O68 1 0.9613 0.2605 0.0907 1
] | 1.194 | 0.117 | 0.3481 | 0.1046 |
MP | SrV6O15 | data_[Sr4V24O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.4481]
_cell_length_b [7.3812]
_cell_length_c [15.5459]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1905]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SrV6O15]
_chemical_formula_sum '[Sr4 V24 O60]'
_cell_volume [1132.2700]
_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 0.4084 0.1232 0.7553 1
V V1 4 0.1037 0.6246 0.0831 1
V V2 4 0.1063 0.1264 0.0850 1
V V3 4 0.1078 0.1243 0.8665 1
V V4 4 0.1127 0.6255 0.8699 1
V V5 4 0.4095 0.1254 0.0315 1
V V6 4 0.4131 0.6193 0.0354 1
O O7 4 0.0039 0.1249 0.7500 1
O O8 4 0.0496 0.1258 0.5623 1
O O9 4 0.0539 0.6244 0.5703 1
O O10 4 0.0693 0.6255 0.3837 1
O O11 4 0.0708 0.1247 0.3838 1
O O12 4 0.2115 0.1230 0.0132 1
O O13 4 0.2132 0.6258 0.0123 1
O O14 4 0.2173 0.6086 0.1845 1
O O15 4 0.2194 0.1413 0.1865 1
O O16 4 0.2631 0.6283 0.8599 1
O O17 4 0.2668 0.1207 0.8638 1
O O18 4 0.4179 0.1244 0.4964 1
O O19 4 0.4274 0.6279 0.5078 1
O O20 4 0.4653 0.6130 0.1499 1
O O21 4 0.4656 0.1395 0.1460 1
] | 0.016 | 0.021 | 0.0153 | 0.0275 |
MP | LiYF4 | data_[Li4Y4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Y 1.2200 1.8000 1.0400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.3712]
_cell_length_b [10.8652]
_cell_length_c [5.2297]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.3688]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiYF4]
_chemical_formula_sum '[Li4 Y4 F16]'
_cell_volume [299.4134]
_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 0.3796 0.2500 1
Y Y1 4 0.0000 0.1258 0.7500 1
F F2 8 0.1639 0.2937 0.1329 1
F F3 8 0.2185 0.0426 0.2976 1
] | 7.815 | 0.0 | 0.7865 | 0.0 |
MP | GeWO4 | data_[Ge4W4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [7.4071]
_cell_length_b [7.4071]
_cell_length_c [7.4071]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [GeWO4]
_chemical_formula_sum '[Ge4 W4 O16]'
_cell_volume [406.3950]
_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
[
Ge Ge0 4 0.1813 0.3187 0.6813 1
W W1 4 0.1643 0.1643 0.1643 1
O O2 12 0.0560 0.6386 0.2266 1
O O3 4 0.1976 0.6976 0.8024 1
] | 3.95 | 0.23 | 0.6147 | 0.1727 |
MP | Li3FeF6 | data_[Li6Fe2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.1605]
_cell_length_b [5.2302]
_cell_length_c [9.2614]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.6008]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li3FeF6]
_chemical_formula_sum '[Li6 Fe2 F12]'
_cell_volume [208.2032]
_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 0.2590 0.0328 0.7643 1
Li Li1 2 0.5000 0.0000 0.5000 1
Fe Fe2 2 0.0000 0.0000 0.0000 1
F F3 4 0.1039 0.0888 0.2338 1
F F4 4 0.2441 0.6852 0.0840 1
F F5 4 0.3804 0.1732 0.0560 1
] | 3.993 | 0.028 | 0.6173 | 0.0345 |
MP | LiCr2CoO6 | data_[Li2Cr4Co2O12]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.8511]
_cell_length_b [2.9057]
_cell_length_c [5.9399]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.1860]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [LiCr2CoO6]
_chemical_formula_sum '[Li2 Cr4 Co2 O12]'
_cell_volume [215.0415]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.1709 0.5000 0.8388 1
Cr Cr1 2 0.1691 0.5000 0.3348 1
Cr Cr2 2 0.4928 0.5000 0.0083 1
Co Co3 2 0.3365 0.0000 0.6583 1
O O4 2 0.0080 0.5000 0.2203 1
O O5 2 0.1519 0.0000 0.0919 1
O O6 2 0.1848 0.0000 0.5749 1
O O7 2 0.3288 0.5000 0.4520 1
O O8 2 0.3368 0.5000 0.8729 1
O O9 2 0.4884 0.0000 0.7808 1
] | 0.497 | 0.093 | 0.2042 | 0.0879 |
MP | Cd2Fe(CN)6 | data_[Cd2Fe1C6N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Fe 1.8300 1.4000 0.8525
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-31m]
_cell_length_a [6.3820]
_cell_length_b [6.3820]
_cell_length_c [6.3775]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [162]
_chemical_formula_structural [Cd2Fe(CN)6]
_chemical_formula_sum '[Cd2 Fe1 C6 N6]'
_cell_volume [224.9560]
_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
[
Cd Cd0 2 0.3333 0.6667 0.5000 1
Fe Fe1 1 0.0000 0.0000 0.0000 1
C C2 6 0.0000 0.2333 0.1766 1
N N3 6 0.0000 0.3734 0.2987 1
] | 2.609 | 0.147 | 0.5154 | 0.1243 |
MP | HgF2 | data_[Hg4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.6528]
_cell_length_b [5.6528]
_cell_length_c [5.6528]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [HgF2]
_chemical_formula_sum '[Hg4 F8]'
_cell_volume [180.6312]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 4 0.0000 0.0000 0.0000 1
F F1 8 0.2500 0.2500 0.2500 1
] | 0.969 | 0.0 | 0.3092 | 0.0 |
MP | SrV10O15 | data_[Sr4V40O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [11.7694]
_cell_length_b [10.5150]
_cell_length_c [9.5782]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [SrV10O15]
_chemical_formula_sum '[Sr4 V40 O60]'
_cell_volume [1185.3591]
_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 0.0000 0.5000 1
V V1 16 0.1256 0.0838 0.8539 1
V V2 16 0.2440 0.1630 0.3812 1
V V3 8 0.0000 0.1809 0.1303 1
O O4 16 0.1234 0.0890 0.2434 1
O O5 16 0.1245 0.2341 0.9930 1
O O6 8 0.0000 0.1473 0.7337 1
O O7 8 0.2407 0.5000 0.5000 1
O O8 8 0.2500 0.1777 0.7500 1
O O9 4 0.0000 0.0000 0.0000 1
] | 0.905 | 0.003 | 0.2971 | 0.0058 |
MP | Tb2HfS5 | data_[Tb8Hf4S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Hf 1.3000 1.5500 0.8500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.5735]
_cell_length_b [7.7694]
_cell_length_c [7.2711]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Tb2HfS5]
_chemical_formula_sum '[Tb8 Hf4 S20]'
_cell_volume [653.8123]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 8 0.1781 0.0024 0.9756 1
Hf Hf1 4 0.0061 0.7500 0.4246 1
S S2 8 0.0929 0.0361 0.3392 1
S S3 4 0.0035 0.7500 0.0539 1
S S4 4 0.1811 0.7500 0.6664 1
S S5 4 0.2070 0.2500 0.6877 1
] | 1.146 | 0.0 | 0.3402 | 0.0 |
MP | Pr8Sb2S15 | data_[Pr64Sb16S120]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I4_1cd]
_cell_length_a [15.8246]
_cell_length_b [15.8246]
_cell_length_c [20.0094]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [110]
_chemical_formula_structural [Pr8Sb2S15]
_chemical_formula_sum '[Pr64 Sb16 S120]'
_cell_volume [5010.7227]
_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
[
Pr Pr0 16 0.0196 0.3465 0.0642 1
Pr Pr1 16 0.0199 0.1502 0.1809 1
Pr Pr2 16 0.1373 0.2076 0.4296 1
Pr Pr3 16 0.1430 0.3501 0.2493 1
Sb Sb4 16 0.1035 0.2834 0.8474 1
S S5 16 0.0232 0.1727 0.5434 1
S S6 16 0.0270 0.6738 0.1991 1
S S7 16 0.0374 0.1464 0.8791 1
S S8 16 0.0393 0.3473 0.3717 1
S S9 16 0.1565 0.1664 0.2825 1
S S10 16 0.1597 0.6723 0.4609 1
S S11 16 0.1601 0.2473 0.1230 1
S S12 8 0.0000 0.0000 0.2495 1
] | 1.814 | 0.0 | 0.4338 | 0.0 |
MP | Ba2NaSr2(SbO4)3 | data_[Ba4Na2Sr4Sb6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
Sr 0.9500 2.0000 1.3200
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-4n2]
_cell_length_a [8.3171]
_cell_length_b [8.3171]
_cell_length_c [8.3441]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [118]
_chemical_formula_structural [Ba2NaSr2(SbO4)3]
_chemical_formula_sum '[Ba4 Na2 Sr4 Sb6 O24]'
_cell_volume [577.1947]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.2493 0.2507 0.2500 1
Na Na1 2 0.0000 0.0000 0.0000 1
Sr Sr2 4 0.2486 0.7486 0.2500 1
Sb Sb3 4 0.0000 0.5000 0.5004 1
Sb Sb4 2 0.0000 0.0000 0.5000 1
O O5 8 0.0125 0.2699 0.9980 1
O O6 8 0.0144 0.7500 0.4956 1
O O7 4 0.0000 0.0000 0.2706 1
O O8 2 0.0000 0.5000 0.2500 1
O O9 2 0.0000 0.5000 0.7500 1
] | 1.681 | 0.041 | 0.4175 | 0.0465 |
MP | RbSnF3 | data_[Rb1Sn1F3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sn 1.9600 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.6099]
_cell_length_b [4.6393]
_cell_length_c [5.3003]
_cell_angle_alpha [83.3182]
_cell_angle_beta [85.5606]
_cell_angle_gamma [89.5628]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [RbSnF3]
_chemical_formula_sum '[Rb1 Sn1 F3]'
_cell_volume [112.2503]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 1 0.9764 0.9662 0.9203 1
Sn Sn1 1 0.5074 0.5147 0.4906 1
F F2 1 0.0245 0.5030 0.5688 1
F F3 1 0.4881 0.4866 0.8890 1
F F4 1 0.5036 0.0396 0.5713 1
] | 3.405 | 0.042 | 0.5785 | 0.0474 |
MP | BaV2(NiO4)2 | data_[Ba3V6Ni6O24]
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
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.0878]
_cell_length_b [5.0878]
_cell_length_c [23.1321]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [BaV2(NiO4)2]
_chemical_formula_sum '[Ba3 V6 Ni6 O24]'
_cell_volume [518.5595]
_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
[
Ba Ba0 3 0.0000 -0.0000 0.0000 1
V V1 6 0.0000 0.0000 0.4258 1
Ni Ni2 6 0.0000 0.0000 0.1694 1
O O3 18 0.0042 0.3448 0.7815 1
O O4 6 0.0000 0.0000 0.3525 1
] | 0.016 | 0.0 | 0.0153 | 0.0 |
MP | Li4Mn5Cr(PO4)6 | data_[Li4Mn5Cr1P6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.5074]
_cell_length_b [8.6220]
_cell_length_c [8.6835]
_cell_angle_alpha [62.3869]
_cell_angle_beta [63.2069]
_cell_angle_gamma [63.2608]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Mn5Cr(PO4)6]
_chemical_formula_sum '[Li4 Mn5 Cr1 P6 O24]'
_cell_volume [479.8459]
_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 0.2693 0.8489 0.6512 1
Li Li1 1 0.6479 0.2628 0.8571 1
Li Li2 1 0.7420 0.1493 0.3620 1
Li Li3 1 0.8515 0.6517 0.2697 1
Mn Mn4 1 0.0157 0.0014 0.9924 1
Mn Mn5 1 0.1449 0.1508 0.1482 1
Mn Mn6 1 0.3501 0.3524 0.3510 1
Mn Mn7 1 0.4908 0.5019 0.5013 1
Mn Mn8 1 0.6564 0.6506 0.6582 1
Cr Cr9 1 0.8523 0.8500 0.8522 1
P P10 1 0.0560 0.7524 0.4457 1
P P11 1 0.2463 0.5486 0.9512 1
P P12 1 0.4459 0.0490 0.7488 1
P P13 1 0.5581 0.9536 0.2462 1
P P14 1 0.7528 0.4440 0.0542 1
P P15 1 0.9360 0.2450 0.5514 1
O O16 1 0.0059 0.8104 0.6102 1
O O17 1 0.0617 0.9226 0.2614 1
O O18 1 0.0902 0.7447 0.9233 1
O O19 1 0.1019 0.2985 0.5071 1
O O20 1 0.1798 0.3905 0.9948 1
O O21 1 0.2468 0.6062 0.4284 1
O O22 1 0.2568 0.0740 0.8993 1
O O23 1 0.3085 0.5243 0.1006 1
O O24 1 0.3880 0.0162 0.1887 1
O O25 1 0.3947 0.5702 0.7578 1
O O26 1 0.4558 0.2326 0.5881 1
O O27 1 0.4641 0.9007 0.6841 1
O O28 1 0.5589 0.0969 0.3023 1
O O29 1 0.5704 0.7589 0.3956 1
O O30 1 0.6069 0.9956 0.8198 1
O O31 1 0.6102 0.4235 0.2479 1
O O32 1 0.6880 0.4568 0.9090 1
O O33 1 0.7458 0.3996 0.5836 1
O O34 1 0.7496 0.9210 0.0871 1
O O35 1 0.8157 0.6068 0.0044 1
O O36 1 0.9055 0.6893 0.4594 1
O O37 1 0.9110 0.2513 0.0769 1
O O38 1 0.9204 0.0879 0.7475 1
O O39 1 0.9473 0.1863 0.4050 1
] | 0.317 | 0.073 | 0.1505 | 0.0729 |
MP | MgFeSiO4 | data_[Mg4Fe4Si4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.5163]
_cell_length_b [6.1453]
_cell_length_c [4.8182]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [MgFeSiO4]
_chemical_formula_sum '[Mg4 Fe4 Si4 O16]'
_cell_volume [311.3798]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.0000 0.5000 1
Fe Fe1 4 0.2217 0.7500 0.0121 1
Si Si2 4 0.0935 0.2500 0.0731 1
O O3 8 0.1620 0.0348 0.2175 1
O O4 4 0.0491 0.7500 0.7724 1
O O5 4 0.0871 0.2500 0.7345 1
] | 4.019 | 0.0 | 0.6189 | 0.0 |
MP | K3Cr4PO16 | data_[K12Cr16P4O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [9.7018]
_cell_length_b [12.0259]
_cell_length_c [15.0908]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9252]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [K3Cr4PO16]
_chemical_formula_sum '[K12 Cr16 P4 O64]'
_cell_volume [1693.1158]
_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 0.2869 0.0355 0.8277 1
K K1 4 0.3126 0.4899 0.8379 1
K K2 4 0.3565 0.2246 0.1098 1
Cr Cr3 4 0.0512 0.2284 0.2372 1
Cr Cr4 4 0.0558 0.2631 0.8577 1
Cr Cr5 4 0.1626 0.4394 0.5676 1
Cr Cr6 4 0.1701 0.0624 0.5412 1
P P7 4 0.3796 0.2681 0.5169 1
O O8 4 0.0009 0.4357 0.4990 1
O O9 4 0.0066 0.3842 0.8121 1
O O10 4 0.0246 0.1680 0.7778 1
O O11 4 0.0268 0.1265 0.5494 1
O O12 4 0.0309 0.1057 0.2781 1
O O13 4 0.1273 0.0300 0.9600 1
O O14 4 0.1707 0.3720 0.6623 1
O O15 4 0.2159 0.4334 0.0902 1
O O16 4 0.2195 0.2625 0.2640 1
O O17 4 0.2267 0.2671 0.9096 1
O O18 4 0.2525 0.0034 0.6381 1
O O19 4 0.2841 0.3735 0.5057 1
O O20 4 0.2897 0.1611 0.5039 1
O O21 4 0.4535 0.2745 0.4395 1
O O22 4 0.4613 0.1802 0.7767 1
O O23 4 0.4952 0.2697 0.6097 1
] | 2.724 | 0.027 | 0.5255 | 0.0335 |
MP | K2AlSO4F3 | data_[K8Al4S4O16F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Al 1.6100 1.2500 0.6750
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [11.1212]
_cell_length_b [8.4748]
_cell_length_c [6.9619]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [K2AlSO4F3]
_chemical_formula_sum '[K8 Al4 S4 O16 F12]'
_cell_volume [656.1625]
_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 0.1965 0.1758 0.7999 1
Al Al1 4 0.0000 0.5000 0.0000 1
S S2 4 0.0000 0.1920 0.2500 1
O O3 8 0.0520 0.2976 0.4058 1
O O4 8 0.0990 0.0981 0.1723 1
F F5 8 0.1548 0.4478 0.0216 1
F F6 4 0.0000 0.4163 0.7500 1
] | 5.785 | 0.0 | 0.7098 | 0.0 |
MP | LiCr3O8 | data_[Li2Cr6O16]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [6.4558]
_cell_length_b [8.3980]
_cell_length_c [5.5349]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [LiCr3O8]
_chemical_formula_sum '[Li2 Cr6 O16]'
_cell_volume [300.0744]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.5000 1
Cr Cr1 4 0.2310 0.6486 0.5000 1
Cr Cr2 2 0.0000 0.5000 0.0000 1
O O3 8 0.2264 0.5326 0.2472 1
O O4 4 0.0294 0.7598 0.5000 1
O O5 4 0.0586 0.2645 0.0000 1
] | 1.928 | 0.0 | 0.4471 | 0.0 |
MP | Tl2S2O15 | data_[Tl8S8O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.2623]
_cell_length_b [7.3810]
_cell_length_c [11.5469]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Tl2S2O15]
_chemical_formula_sum '[Tl8 S8 O60]'
_cell_volume [1215.5415]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 8 0.0773 0.5066 0.2072 1
S S1 4 0.1271 0.2500 0.8882 1
S S2 4 0.2372 0.2500 0.3701 1
O O3 8 0.0513 0.6005 0.5976 1
O O4 8 0.0696 0.0831 0.8948 1
O O5 8 0.1772 0.0850 0.3721 1
O O6 8 0.2204 0.5313 0.1014 1
O O7 4 0.0606 0.2500 0.1340 1
O O8 4 0.0680 0.7500 0.2935 1
O O9 4 0.0808 0.7500 0.5542 1
O O10 4 0.1902 0.2500 0.7874 1
O O11 4 0.1926 0.2500 0.9939 1
O O12 4 0.2001 0.7500 0.9775 1
O O13 4 0.2013 0.7500 0.7673 1
] | 0.033 | 0.802 | 0.0272 | 0.3986 |
MP | Be2TlF5 | data_[Be8Tl4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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/c]
_cell_length_a [8.1817]
_cell_length_b [4.7084]
_cell_length_c [12.8300]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8739]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Be2TlF5]
_chemical_formula_sum '[Be8 Tl4 F20]'
_cell_volume [494.1886]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Be Be0 4 0.1694 0.4745 0.2074 1
Be Be1 4 0.3327 0.0243 0.7978 1
Tl Tl2 2 0.0000 0.0000 0.0000 1
Tl Tl3 2 0.5000 0.5000 0.0000 1
F F4 4 0.1767 0.4976 0.5898 1
F F5 4 0.1927 0.1542 0.2424 1
F F6 4 0.3061 0.3463 0.7662 1
F F7 4 0.3303 0.0097 0.4154 1
F F8 2 0.0000 0.4210 0.7500 1
F F9 2 0.5000 0.0749 0.2500 1
] | 4.886 | 0.0 | 0.6674 | 0.0 |
MP | Ba9In4(SF)10 | data_[Ba36In16S40F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
In 1.7800 1.5500 0.9400
S 2.5800 1.0000 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.6772]
_cell_length_b [19.5661]
_cell_length_c [12.6842]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba9In4(SF)10]
_chemical_formula_sum '[Ba36 In16 S40 F40]'
_cell_volume [3146.2423]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.1189 0.5757 0.2498 1
Ba Ba1 8 0.1216 0.0771 0.0030 1
Ba Ba2 8 0.1285 0.0758 0.5062 1
Ba Ba3 8 0.1308 0.5758 0.7566 1
Ba Ba4 4 0.1239 0.7500 0.0027 1
In In5 4 0.0203 0.7500 0.6039 1
In In6 4 0.0808 0.2500 0.7057 1
In In7 4 0.1748 0.2500 0.1980 1
In In8 4 0.2042 0.7500 0.4181 1
S S9 8 0.1060 0.1424 0.2668 1
S S10 8 0.1197 0.6476 0.5070 1
S S11 8 0.1372 0.1368 0.7613 1
S S12 4 0.1143 0.7500 0.2463 1
S S13 4 0.1220 0.2500 0.0067 1
S S14 4 0.1349 0.2500 0.5138 1
S S15 4 0.1382 0.7500 0.7599 1
F F16 8 0.0029 0.5016 0.6243 1
F F17 8 0.0030 0.5005 0.8765 1
F F18 8 0.1235 0.6193 0.0003 1
F F19 8 0.2454 0.0025 0.1287 1
F F20 8 0.2465 0.5020 0.3805 1
] | 2.244 | 0.028 | 0.4809 | 0.0345 |
MP | CaH2(CO2)2 | data_[Ca4H8C8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_12_12]
_cell_length_a [6.8717]
_cell_length_b [6.8717]
_cell_length_c [9.6985]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [92]
_chemical_formula_structural [CaH2(CO2)2]
_chemical_formula_sum '[Ca4 H8 C8 O16]'
_cell_volume [457.9609]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.2168 0.2168 0.0000 1
H H1 8 0.1429 0.6703 0.8295 1
C C2 8 0.1953 0.7058 0.9346 1
O O3 8 0.0649 0.2752 0.7675 1
O O4 8 0.1182 0.7797 0.5338 1
] | 4.697 | 0.134 | 0.6575 | 0.1159 |
MP | MoPNCl6O | data_[Mo8P8N8Cl48O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.0752]
_cell_length_b [15.1385]
_cell_length_c [13.9367]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.1154]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MoPNCl6O]
_chemical_formula_sum '[Mo8 P8 N8 Cl48 O8]'
_cell_volume [2225.7198]
_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
[
Mo Mo0 4 0.0157 0.1755 0.9820 1
Mo Mo1 4 0.2487 0.5163 0.5569 1
P P2 4 0.2200 0.1185 0.5320 1
P P3 4 0.4246 0.7363 0.5765 1
N N4 4 0.1009 0.6037 0.5347 1
N N5 4 0.1618 0.0783 0.0264 1
Cl Cl6 4 0.0052 0.1594 0.8111 1
Cl Cl7 4 0.1011 0.6943 0.0637 1
Cl Cl8 4 0.1102 0.1922 0.1714 1
Cl Cl9 4 0.1323 0.0416 0.3993 1
Cl Cl10 4 0.1828 0.0639 0.6442 1
Cl Cl11 4 0.1932 0.5567 0.3769 1
Cl Cl12 4 0.2955 0.5274 0.7413 1
Cl Cl13 4 0.3270 0.7129 0.9253 1
Cl Cl14 4 0.4050 0.0960 0.5896 1
Cl Cl15 4 0.4063 0.2046 0.9069 1
Cl Cl16 4 0.4503 0.0332 0.1023 1
Cl Cl17 4 0.4595 0.6627 0.1794 1
O O18 4 0.1881 0.2135 0.5112 1
O O19 4 0.3604 0.6620 0.5988 1
] | 2.164 | 0.179 | 0.4727 | 0.1438 |
MP | Li3Cr(PO4)2 | data_[Li12Cr4P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.6866]
_cell_length_b [8.7293]
_cell_length_c [9.1189]
_cell_angle_alpha [87.4376]
_cell_angle_beta [87.7337]
_cell_angle_gamma [67.0653]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3Cr(PO4)2]
_chemical_formula_sum '[Li12 Cr4 P8 O32]'
_cell_volume [635.9829]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.1098 0.8941 0.7702 1
Li Li1 1 0.1344 0.3591 0.2067 1
Li Li2 1 0.1571 0.9668 0.4567 1
Li Li3 1 0.3753 0.1300 0.7009 1
Li Li4 1 0.4164 0.5673 0.2416 1
Li Li5 1 0.5646 0.4358 0.7493 1
Li Li6 1 0.6035 0.8712 0.3259 1
Li Li7 1 0.8449 0.0407 0.5503 1
Li Li8 1 0.8632 0.6225 0.7763 1
Li Li9 1 0.8946 0.0846 0.2365 1
Li Li10 1 0.8972 0.7337 0.1009 1
Li Li11 1 0.9631 0.1472 0.9636 1
Cr Cr12 1 0.2330 0.5099 0.5885 1
Cr Cr13 1 0.4893 0.7692 0.9118 1
Cr Cr14 1 0.5137 0.2307 0.0880 1
Cr Cr15 1 0.7691 0.4918 0.4077 1
P P16 1 0.0146 0.2897 0.5715 1
P P17 1 0.2379 0.5725 0.9287 1
P P18 1 0.2874 0.0136 0.0749 1
P P19 1 0.4312 0.7631 0.5704 1
P P20 1 0.5715 0.2410 0.4301 1
P P21 1 0.7157 0.9899 0.9180 1
P P22 1 0.7596 0.4325 0.0711 1
P P23 1 0.9908 0.7149 0.4222 1
O O24 1 0.0118 0.3202 0.3993 1
O O25 1 0.0219 0.1150 0.6150 1
O O26 1 0.0489 0.6258 0.9408 1
O O27 1 0.1125 0.0309 0.1265 1
O O28 1 0.1607 0.5756 0.3731 1
O O29 1 0.1648 0.3151 0.6348 1
O O30 1 0.2683 0.7271 0.5777 1
O O31 1 0.2747 0.7332 0.9167 1
O O32 1 0.3094 0.0107 0.9017 1
O O33 1 0.3160 0.4695 0.7912 1
O O34 1 0.3242 0.1591 0.1357 1
O O35 1 0.3347 0.4654 0.0628 1
O O36 1 0.3724 0.9511 0.5507 1
O O37 1 0.4300 0.8443 0.1236 1
O O38 1 0.4656 0.3363 0.5632 1
O O39 1 0.4730 0.3167 0.2900 1
O O40 1 0.5333 0.6869 0.7085 1
O O41 1 0.5406 0.6737 0.4364 1
O O42 1 0.5625 0.1535 0.8779 1
O O43 1 0.6282 0.0529 0.4484 1
O O44 1 0.6629 0.5350 0.9361 1
O O45 1 0.6748 0.5309 0.2086 1
O O46 1 0.6906 0.8342 0.8670 1
O O47 1 0.7077 0.9832 0.0928 1
O O48 1 0.7351 0.2637 0.0754 1
O O49 1 0.7364 0.2736 0.4241 1
O O50 1 0.8459 0.6890 0.3437 1
O O51 1 0.8461 0.4324 0.6213 1
O O52 1 0.8798 0.9948 0.8564 1
O O53 1 0.9467 0.3876 0.0609 1
O O54 1 0.9814 0.8921 0.3864 1
O O55 1 0.9856 0.6813 0.5926 1
] | 2.817 | 0.078 | 0.5334 | 0.0768 |
MP | Li2Mn(PO4)2 | data_[Li16Mn8P16O64]
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 [Pbca]
_cell_length_a [8.9560]
_cell_length_b [13.4365]
_cell_length_c [9.0832]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Li2Mn(PO4)2]
_chemical_formula_sum '[Li16 Mn8 P16 O64]'
_cell_volume [1093.0451]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0456 0.6266 0.7737 1
Li Li1 8 0.2156 0.1270 0.5413 1
Mn Mn2 8 0.1046 0.1239 0.1397 1
P P3 8 0.0655 0.7196 0.0735 1
P P4 8 0.1864 0.0103 0.8401 1
O O5 8 0.0006 0.1410 0.5238 1
O O6 8 0.0032 0.7186 0.2347 1
O O7 8 0.0209 0.5134 0.2983 1
O O8 8 0.0318 0.6695 0.5211 1
O O9 8 0.2020 0.0258 0.0097 1
O O10 8 0.2236 0.0872 0.3105 1
O O11 8 0.2351 0.1000 0.7528 1
O O12 8 0.2411 0.7206 0.0784 1
] | 0.402 | 0.011 | 0.1772 | 0.0164 |
MP | CsScP2(HO4)2 | data_[Cs4Sc4P8H8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sc 1.3600 1.6000 0.8850
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_1/c]
_cell_length_a [5.4267]
_cell_length_b [9.3245]
_cell_length_c [14.9399]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.4064]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsScP2(HO4)2]
_chemical_formula_sum '[Cs4 Sc4 P8 H8 O32]'
_cell_volume [753.7382]
_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 0.2685 0.5037 0.1116 1
Sc Sc1 4 0.2517 0.5360 0.6506 1
P P2 4 0.2268 0.2455 0.3069 1
P P3 4 0.2782 0.6514 0.4388 1
H H4 4 0.1661 0.6978 0.8297 1
H H5 4 0.2540 0.2104 0.9521 1
O O6 4 0.0318 0.6917 0.7209 1
O O7 4 0.0886 0.5450 0.3972 1
O O8 4 0.2170 0.6923 0.8957 1
O O9 4 0.2372 0.2049 0.4129 1
O O10 4 0.2567 0.6743 0.5395 1
O O11 4 0.2616 0.0988 0.2638 1
O O12 4 0.4351 0.1487 0.7915 1
O O13 4 0.4547 0.1140 0.0811 1
] | 4.867 | 0.0 | 0.6664 | 0.0 |
MP | Li3V2(O2F)2 | data_[Li12V8O16F8]
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/m]
_cell_length_a [5.1969]
_cell_length_b [5.9243]
_cell_length_c [14.9225]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3160]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Li3V2(O2F)2]
_chemical_formula_sum '[Li12 V8 O16 F8]'
_cell_volume [459.4181]
_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 0.1539 0.2528 0.1278 1
Li Li1 2 0.3065 0.5000 0.8705 1
Li Li2 2 0.5000 0.2287 0.0000 1
Li Li3 2 0.5000 0.2421 0.5000 1
Li Li4 1 0.0000 0.0000 0.0000 1
Li Li5 1 0.0000 0.5000 0.5000 1
V V6 4 0.1654 0.2397 0.6658 1
V V7 2 0.3271 0.0000 0.3357 1
V V8 2 0.3319 0.5000 0.3304 1
O O9 4 0.1700 0.2641 0.4065 1
O O10 4 0.4985 0.2576 0.2706 1
O O11 2 0.0020 0.0000 0.7339 1
O O12 2 0.0021 0.5000 0.2662 1
O O13 2 0.3269 0.5000 0.5921 1
O O14 2 0.3456 0.0000 0.5903 1
F F15 4 0.1719 0.2454 0.9199 1
F F16 2 0.3107 0.0000 0.0765 1
F F17 2 0.3538 0.5000 0.0915 1
] | 0.588 | 0.105 | 0.2278 | 0.0964 |
MP | WOF4 | data_[W8O8F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7518]
_cell_length_b [10.6467]
_cell_length_c [10.4284]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.6209]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [WOF4]
_chemical_formula_sum '[W8 O8 F32]'
_cell_volume [800.1173]
_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
[
W W0 4 0.0529 0.6425 0.4243 1
W W1 4 0.3711 0.0911 0.6603 1
O O2 4 0.0139 0.7077 0.2664 1
O O3 4 0.4938 0.5406 0.2355 1
F F4 4 0.0768 0.5203 0.6263 1
F F5 4 0.1255 0.0509 0.6458 1
F F6 4 0.1679 0.2002 0.0498 1
F F7 4 0.1873 0.7345 0.0490 1
F F8 4 0.2732 0.5534 0.4532 1
F F9 4 0.2914 0.0562 0.4690 1
F F10 4 0.3854 0.1895 0.8148 1
F F11 4 0.4430 0.6950 0.8604 1
] | 4.509 | 0.059 | 0.6473 | 0.0618 |
MP | YTmO3 | data_[Y16Tm16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Tm 1.2500 1.7500 1.0950
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [14.9680]
_cell_length_b [10.5846]
_cell_length_c [10.5828]
_cell_angle_alpha [90.0000]
_cell_angle_beta [135.0007]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [YTmO3]
_chemical_formula_sum '[Y16 Tm16 O48]'
_cell_volume [1185.5448]
_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
[
Y Y0 4 0.2485 0.7503 0.7500 1
Y Y1 4 0.2492 0.2501 0.7500 1
Y Y2 4 0.2498 0.0003 0.5320 1
Y Y3 2 0.0000 0.4672 0.0000 1
Y Y4 2 0.0000 0.9677 0.0000 1
Tm Tm5 4 0.0320 0.7502 0.2830 1
Tm Tm6 4 0.0341 0.2502 0.7831 1
Tm Tm7 4 0.2498 0.5002 0.9671 1
Tm Tm8 2 0.0000 0.0334 0.5000 1
Tm Tm9 2 0.0000 0.5329 0.5000 1
O O10 4 0.1059 0.8803 0.5074 1
O O11 4 0.1076 0.3814 0.7070 1
O O12 4 0.1077 0.6217 0.2080 1
O O13 4 0.1094 0.1206 0.0083 1
O O14 4 0.1169 0.1523 0.4765 1
O O15 4 0.1187 0.6496 0.7615 1
O O16 4 0.1189 0.3460 0.2611 1
O O17 4 0.1206 0.8488 0.9760 1
O O18 4 0.1490 0.6092 0.5201 1
O O19 4 0.1508 0.1072 0.7815 1
O O20 4 0.1509 0.8895 0.2815 1
O O21 4 0.1526 0.3914 0.0201 1
] | 4.156 | 0.003 | 0.6272 | 0.0058 |
MP | Ba7Ca2Mn5O20 | data_[Ba21Ca6Mn15O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.9058]
_cell_length_b [5.9058]
_cell_length_c [52.2746]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba7Ca2Mn5O20]
_chemical_formula_sum '[Ba21 Ca6 Mn15 O60]'
_cell_volume [1578.9813]
_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
[
Ba Ba0 6 0.0000 0.0000 0.1457 1
Ba Ba1 6 0.0000 0.0000 0.2268 1
Ba Ba2 6 0.0000 0.0000 0.3879 1
Ba Ba3 3 0.0000 0.0000 0.0000 1
Ca Ca4 6 0.0000 0.0000 0.0746 1
Mn Mn5 6 0.0000 0.0000 0.3030 1
Mn Mn6 6 0.0000 0.0000 0.4506 1
Mn Mn7 3 -0.0000 -0.0000 0.5000 1
O O8 18 0.0166 0.5083 0.3755 1
O O9 18 0.0262 0.5131 0.2360 1
O O10 18 0.0401 0.5201 0.1433 1
O O11 6 0.0000 0.0000 0.3352 1
] | 0.796 | 0.0 | 0.2751 | 0.0 |
MP | K2H2C2O5 | data_[K8H8C8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.3389]
_cell_length_b [6.3077]
_cell_length_c [10.7987]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.0260]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K2H2C2O5]
_chemical_formula_sum '[K8 H8 C8 O20]'
_cell_volume [597.6567]
_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 0.1313 0.1684 0.6313 1
H H1 8 0.0365 0.4025 0.1933 1
C C2 8 0.2342 0.3242 0.0525 1
O O3 8 0.1253 0.2686 0.0914 1
O O4 8 0.1811 0.0150 0.9085 1
O O5 4 0.0000 0.4971 0.2500 1
] | 3.398 | 0.045 | 0.578 | 0.0501 |
MP | NaRuN | data_[Na2Ru2N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ru 2.2000 1.3000 0.6610
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [3.2297]
_cell_length_b [3.2297]
_cell_length_c [10.0158]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [NaRuN]
_chemical_formula_sum '[Na2 Ru2 N2]'
_cell_volume [90.4762]
_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 0.3333 0.6667 0.2635 1
Ru Ru1 2 0.0000 0.0000 0.0170 1
N N2 2 0.3333 0.6667 0.5642 1
] | 0.409 | 0.0 | 0.1793 | 0.0 |
MP | Ba4Ta2O9 | data_[Ba8Ta4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3c1]
_cell_length_a [6.2648]
_cell_length_b [6.2648]
_cell_length_c [15.9312]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [165]
_chemical_formula_structural [Ba4Ta2O9]
_chemical_formula_sum '[Ba8 Ta4 O18]'
_cell_volume [541.4985]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.3333 0.6667 0.5322 1
Ba Ba1 4 0.3333 0.6667 0.7947 1
Ta Ta2 4 0.0000 0.0000 0.1525 1
O O3 12 0.0363 0.2940 0.4025 1
O O4 6 0.0000 0.2351 0.7500 1
] | 3.6 | 0.081 | 0.592 | 0.079 |
MP | Ca8Mn7CrO24 | data_[Ca32Mn28Cr4O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [10.6704]
_cell_length_b [15.1386]
_cell_length_c [10.8149]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0155]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Ca8Mn7CrO24]
_chemical_formula_sum '[Ca32 Mn28 Cr4 O96]'
_cell_volume [1746.9677]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0041 0.2497 0.9775 1
Ca Ca1 2 0.0042 0.2498 0.4782 1
Ca Ca2 2 0.2457 0.2500 0.7273 1
Ca Ca3 2 0.2460 0.2496 0.2282 1
Ca Ca4 2 0.5046 0.2498 0.9777 1
Ca Ca5 2 0.5046 0.2501 0.4778 1
Ca Ca6 2 0.7453 0.2498 0.2280 1
Ca Ca7 2 0.7455 0.2502 0.7276 1
Ca Ca8 1 0.2542 0.0000 0.2721 1
Ca Ca9 1 0.2543 0.0000 0.7725 1
Ca Ca10 1 0.2546 0.5000 0.7714 1
Ca Ca11 1 0.2549 0.5000 0.2726 1
Ca Ca12 1 0.4955 0.0000 0.0223 1
Ca Ca13 1 0.4957 0.0000 0.5223 1
Ca Ca14 1 0.4959 0.5000 0.5225 1
Ca Ca15 1 0.4960 0.5000 0.0219 1
Ca Ca16 1 0.7538 0.5000 0.2724 1
Ca Ca17 1 0.7543 0.5000 0.7720 1
Ca Ca18 1 0.7544 0.0000 0.7723 1
Ca Ca19 1 0.7545 0.0000 0.2724 1
Ca Ca20 1 0.9952 0.5000 0.5229 1
Ca Ca21 1 0.9955 0.5000 0.0213 1
Ca Ca22 1 0.9956 0.0000 0.5222 1
Ca Ca23 1 0.9959 0.0000 0.0224 1
Mn Mn24 2 0.0001 0.3749 0.7497 1
Mn Mn25 2 0.2501 0.1250 0.5001 1
Mn Mn26 2 0.2501 0.1248 0.0001 1
Mn Mn27 2 0.2503 0.3750 0.4998 1
Mn Mn28 2 0.4997 0.3752 0.2501 1
Mn Mn29 2 0.4999 0.1250 0.2501 1
Mn Mn30 2 0.5001 0.1250 0.7500 1
Mn Mn31 2 0.5002 0.3751 0.7501 1
Mn Mn32 2 0.7497 0.3751 0.0001 1
Mn Mn33 2 0.7500 0.1250 0.0000 1
Mn Mn34 2 0.7500 0.1251 0.5000 1
Mn Mn35 2 0.7502 0.3752 0.5001 1
Mn Mn36 2 0.9998 0.1249 0.2501 1
Mn Mn37 2 1.0000 0.1250 0.7500 1
Cr Cr38 2 0.2494 0.3746 0.9993 1
Cr Cr39 2 0.9999 0.3747 0.2497 1
O O40 2 0.1030 0.1455 0.1039 1
O O41 2 0.1030 0.1452 0.6039 1
O O42 2 0.1030 0.3547 0.6036 1
O O43 2 0.1040 0.3554 0.1041 1
O O44 2 0.1464 0.3547 0.3542 1
O O45 2 0.1468 0.3553 0.8534 1
O O46 2 0.1469 0.1454 0.3538 1
O O47 2 0.1471 0.1454 0.8540 1
O O48 2 0.2887 0.2501 0.0097 1
O O49 2 0.2891 0.2499 0.5096 1
O O50 2 0.3528 0.3953 0.6463 1
O O51 2 0.3529 0.3947 0.1465 1
O O52 2 0.3529 0.1048 0.6460 1
O O53 2 0.3531 0.1048 0.1463 1
O O54 2 0.3963 0.3954 0.8954 1
O O55 2 0.3970 0.1048 0.3961 1
O O56 2 0.3970 0.3953 0.3962 1
O O57 2 0.3970 0.1049 0.8961 1
O O58 2 0.4607 0.2501 0.2594 1
O O59 2 0.4608 0.2500 0.7597 1
O O60 2 0.6029 0.3548 0.1039 1
O O61 2 0.6029 0.3547 0.6039 1
O O62 2 0.6030 0.1452 0.6039 1
O O63 2 0.6030 0.1452 0.1039 1
O O64 2 0.6470 0.1452 0.3539 1
O O65 2 0.6470 0.1452 0.8540 1
O O66 2 0.6471 0.3547 0.8541 1
O O67 2 0.6472 0.3548 0.3537 1
O O68 2 0.7892 0.2501 0.0097 1
O O69 2 0.7893 0.2500 0.5095 1
O O70 2 0.8529 0.1049 0.1460 1
O O71 2 0.8531 0.1048 0.6461 1
O O72 2 0.8531 0.3952 0.6464 1
O O73 2 0.8539 0.3954 0.1453 1
O O74 2 0.8970 0.1047 0.3962 1
O O75 2 0.8970 0.1048 0.8961 1
O O76 2 0.8970 0.3949 0.3965 1
O O77 2 0.8973 0.3952 0.8964 1
O O78 2 0.9610 0.2499 0.7597 1
O O79 2 0.9613 0.2501 0.2596 1
O O80 1 0.0375 0.5000 0.2403 1
O O81 1 0.0391 0.0000 0.2405 1
O O82 1 0.0391 0.0000 0.7404 1
O O83 1 0.0395 0.5000 0.7408 1
O O84 1 0.2108 0.5000 0.4902 1
O O85 1 0.2109 0.0000 0.4904 1
O O86 1 0.2109 0.0000 0.9905 1
O O87 1 0.2121 0.5000 0.9910 1
O O88 1 0.5391 0.5000 0.2403 1
O O89 1 0.5391 0.0000 0.7405 1
O O90 1 0.5391 0.0000 0.2404 1
O O91 1 0.5393 0.5000 0.7402 1
O O92 1 0.7108 0.5000 0.4902 1
O O93 1 0.7108 0.5000 0.9903 1
O O94 1 0.7109 0.0000 0.9904 1
O O95 1 0.7109 0.0000 0.4904 1
] | 0.288 | 0.051 | 0.1406 | 0.0552 |
MP | Ba2MgH6 | data_[Ba2Mg1H6]
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
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.7358]
_cell_length_b [5.7358]
_cell_length_c [4.5429]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ba2MgH6]
_chemical_formula_sum '[Ba2 Mg1 H6]'
_cell_volume [129.4357]
_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 0.7339 1
Mg Mg1 1 0.0000 0.0000 0.0000 1
H H2 6 0.1713 0.3426 0.2241 1
] | 2.886 | 0.0 | 0.5391 | 0.0 |
MP | TlGaTe2 | data_[Tl4Ga4Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Ga 1.8100 1.3000 0.7600
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [8.6616]
_cell_length_b [8.6616]
_cell_length_c [6.9346]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [TlGaTe2]
_chemical_formula_sum '[Tl4 Ga4 Te8]'
_cell_volume [520.2594]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.0000 0.0000 0.2500 1
Ga Ga1 4 0.0000 0.5000 0.2500 1
Te Te2 8 0.1675 0.3325 0.5000 1
] | 0.556 | 0.0 | 0.2197 | 0.0 |
MP | Sr4LaCl11 | data_[Sr8La2Cl22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
La 1.1000 1.9500 1.1720
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.9228]
_cell_length_b [4.9228]
_cell_length_c [36.0907]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Sr4LaCl11]
_chemical_formula_sum '[Sr8 La2 Cl22]'
_cell_volume [874.6293]
_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 4 0.0000 0.0000 0.1023 1
Sr Sr1 4 0.0000 0.0000 0.2995 1
La La2 2 0.0000 0.0000 0.5000 1
Cl Cl3 8 0.0000 0.5000 0.0550 1
Cl Cl4 8 0.0000 0.5000 0.1513 1
Cl Cl5 4 0.0000 0.5000 0.2500 1
Cl Cl6 2 0.0000 0.0000 0.0000 1
] | 1.868 | 0.1 | 0.4402 | 0.0929 |
MP | TbTlTe2 | data_[Tb3Tl3Te6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Tl 1.6200 1.9000 1.3325
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.4626]
_cell_length_b [4.4626]
_cell_length_c [24.7217]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [TbTlTe2]
_chemical_formula_sum '[Tb3 Tl3 Te6]'
_cell_volume [426.3649]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 3 0.0000 0.0000 0.0000 1
Tl Tl1 3 -0.0000 -0.0000 0.5000 1
Te Te2 6 0.0000 0.0000 0.2622 1
] | 0.724 | 0.0 | 0.2596 | 0.0 |
MP | Li2FeP2O7 | data_[Li8Fe4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [6.9334]
_cell_length_b [13.1057]
_cell_length_c [7.0084]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Li2FeP2O7]
_chemical_formula_sum '[Li8 Fe4 P8 O28]'
_cell_volume [636.8295]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2500 0.0183 0.7500 1
Fe Fe1 4 0.2500 0.2500 0.7500 1
P P2 8 0.0000 0.1394 0.0618 1
O O3 16 0.1833 0.3626 0.9350 1
O O4 8 0.0000 0.0580 0.2142 1
O O5 4 0.0000 0.2500 0.1688 1
] | 4.113 | 0.042 | 0.6246 | 0.0474 |
MP | Tb8Se15 | data_[Tb48Se90]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [11.6506]
_cell_length_b [11.7692]
_cell_length_c [25.1048]
_cell_angle_alpha [85.7563]
_cell_angle_beta [87.3976]
_cell_angle_gamma [89.5659]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Tb8Se15]
_chemical_formula_sum '[Tb48 Se90]'
_cell_volume [3429.3226]
_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
[
Tb Tb0 1 0.0001 0.7531 0.7498 1
Tb Tb1 1 0.0144 0.7490 0.2479 1
Tb Tb2 1 0.0945 0.3719 0.4916 1
Tb Tb3 1 0.0958 0.3785 0.9909 1
Tb Tb4 1 0.1016 0.3974 0.8313 1
Tb Tb5 1 0.1033 0.3847 0.3315 1
Tb Tb6 1 0.1311 0.3881 0.6642 1
Tb Tb7 1 0.1326 0.3852 0.1648 1
Tb Tb8 1 0.2303 0.9724 0.9078 1
Tb Tb9 1 0.2455 0.9657 0.4084 1
Tb Tb10 1 0.2625 0.0271 0.2573 1
Tb Tb11 1 0.2662 0.0132 0.7531 1
Tb Tb12 1 0.2794 0.0046 0.0986 1
Tb Tb13 1 0.2850 0.0053 0.5941 1
Tb Tb14 1 0.3415 0.6514 0.8376 1
Tb Tb15 1 0.3416 0.6525 0.3361 1
Tb Tb16 1 0.3508 0.6015 0.4839 1
Tb Tb17 1 0.3548 0.6068 0.9886 1
Tb Tb18 1 0.3824 0.6663 0.6785 1
Tb Tb19 1 0.3825 0.6661 0.1807 1
Tb Tb20 1 0.4934 0.2323 0.4149 1
Tb Tb21 1 0.4973 0.2283 0.9236 1
Tb Tb22 1 0.5088 0.2798 0.5967 1
Tb Tb23 1 0.5092 0.2771 0.0952 1
Tb Tb24 1 0.5201 0.2365 0.7530 1
Tb Tb25 1 0.5214 0.2388 0.2484 1
Tb Tb26 1 0.5852 0.8709 0.4907 1
Tb Tb27 1 0.5852 0.8666 0.9923 1
Tb Tb28 1 0.6075 0.8940 0.8333 1
Tb Tb29 1 0.6154 0.8945 0.3302 1
Tb Tb30 1 0.6320 0.8930 0.1609 1
Tb Tb31 1 0.6322 0.8992 0.6739 1
Tb Tb32 1 0.7351 0.4914 0.9159 1
Tb Tb33 1 0.7373 0.4885 0.4188 1
Tb Tb34 1 0.7521 0.5074 0.0811 1
Tb Tb35 1 0.7654 0.5022 0.5842 1
Tb Tb36 1 0.7822 0.4891 0.2457 1
Tb Tb37 1 0.7823 0.4850 0.7467 1
Tb Tb38 1 0.8433 0.1473 0.5115 1
Tb Tb39 1 0.8470 0.1487 0.3328 1
Tb Tb40 1 0.8518 0.1416 0.0021 1
Tb Tb41 1 0.8603 0.1351 0.8398 1
Tb Tb42 1 0.8769 0.1491 0.1701 1
Tb Tb43 1 0.8864 0.1449 0.6738 1
Tb Tb44 1 0.9862 0.7305 0.0672 1
Tb Tb45 1 0.9892 0.7241 0.4128 1
Tb Tb46 1 0.9912 0.7809 0.5793 1
Tb Tb47 1 0.9964 0.7393 0.9115 1
Se Se48 1 0.0069 0.0181 0.7615 1
Se Se49 1 0.0075 0.9738 0.0723 1
Se Se50 1 0.0412 0.0289 0.5546 1
Se Se51 1 0.1047 0.1236 0.3464 1
Se Se52 1 0.1270 0.1444 0.8333 1
Se Se53 1 0.1278 0.1382 0.1703 1
Se Se54 1 0.1384 0.1408 0.6633 1
Se Se55 1 0.1532 0.7992 0.4837 1
Se Se56 1 0.1672 0.7895 0.9859 1
Se Se57 1 0.1673 0.8232 0.3322 1
Se Se58 1 0.1684 0.8241 0.8304 1
Se Se59 1 0.1719 0.5466 0.4097 1
Se Se60 1 0.1732 0.5536 0.9111 1
Se Se61 1 0.1783 0.5295 0.0673 1
Se Se62 1 0.1869 0.6990 0.1217 1
Se Se63 1 0.1903 0.5156 0.5645 1
Se Se64 1 0.1961 0.5702 0.2565 1
Se Se65 1 0.1965 0.8499 0.6806 1
Se Se66 1 0.1975 0.5747 0.7560 1
Se Se67 1 0.1991 0.6860 0.6115 1
Se Se68 1 0.2064 0.8534 0.1878 1
Se Se69 1 0.2180 0.2319 0.4116 1
Se Se70 1 0.2283 0.2475 0.9076 1
Se Se71 1 0.2485 0.2502 0.0771 1
Se Se72 1 0.2555 0.2486 0.5768 1
Se Se73 1 0.2661 0.2806 0.7592 1
Se Se74 1 0.2788 0.2855 0.2617 1
Se Se75 1 0.3553 0.0456 0.9880 1
Se Se76 1 0.3606 0.3565 0.9996 1
Se Se77 1 0.3648 0.3540 0.4944 1
Se Se78 1 0.3824 0.0425 0.4843 1
Se Se79 1 0.3873 0.4101 0.1792 1
Se Se80 1 0.3878 0.4067 0.6841 1
Se Se81 1 0.4268 0.8014 0.9115 1
Se Se82 1 0.4300 0.7997 0.4097 1
Se Se83 1 0.4302 0.0732 0.8366 1
Se Se84 1 0.4334 0.0733 0.3342 1
Se Se85 1 0.4441 0.0812 0.1744 1
Se Se86 1 0.4455 0.8182 0.7581 1
Se Se87 1 0.4461 0.0838 0.6758 1
Se Se88 1 0.4515 0.8255 0.0934 1
Se Se89 1 0.4522 0.8173 0.2582 1
Se Se90 1 0.4612 0.8327 0.5969 1
Se Se91 1 0.4770 0.4848 0.8979 1
Se Se92 1 0.4822 0.4896 0.3927 1
Se Se93 1 0.4945 0.5258 0.0970 1
Se Se94 1 0.5051 0.5315 0.5891 1
Se Se95 1 0.5260 0.0830 0.0357 1
Se Se96 1 0.5476 0.0833 0.5386 1
Se Se97 1 0.5947 0.6216 0.5012 1
Se Se98 1 0.6051 0.6216 0.9953 1
Se Se99 1 0.6325 0.6347 0.1826 1
Se Se100 1 0.6363 0.6426 0.6797 1
Se Se101 1 0.6673 0.3302 0.3277 1
Se Se102 1 0.6700 0.3257 0.8318 1
Se Se103 1 0.6769 0.3301 0.0034 1
Se Se104 1 0.6790 0.3369 0.5080 1
Se Se105 1 0.6806 0.0617 0.4124 1
Se Se106 1 0.6815 0.0556 0.9198 1
Se Se107 1 0.6913 0.3330 0.6732 1
Se Se108 1 0.6916 0.3332 0.1698 1
Se Se109 1 0.6981 0.0649 0.2491 1
Se Se110 1 0.6989 0.0660 0.7549 1
Se Se111 1 0.7060 0.0912 0.0954 1
Se Se112 1 0.7064 0.0919 0.6041 1
Se Se113 1 0.7235 0.7366 0.4067 1
Se Se114 1 0.7268 0.7233 0.7575 1
Se Se115 1 0.7352 0.7484 0.9104 1
Se Se116 1 0.7449 0.7455 0.2462 1
Se Se117 1 0.7463 0.7802 0.5768 1
Se Se118 1 0.7504 0.7828 0.0665 1
Se Se119 1 0.8399 0.8899 0.4997 1
Se Se120 1 0.8570 0.8687 0.8338 1
Se Se121 1 0.8743 0.8837 0.3326 1
Se Se122 1 0.8889 0.8955 0.6688 1
Se Se123 1 0.9035 0.8966 0.1560 1
Se Se124 1 0.9168 0.5644 0.9926 1
Se Se125 1 0.9172 0.5624 0.4948 1
Se Se126 1 0.9200 0.3026 0.4172 1
Se Se127 1 0.9202 0.5683 0.8320 1
Se Se128 1 0.9213 0.5643 0.3305 1
Se Se129 1 0.9234 0.3109 0.9160 1
Se Se130 1 0.9354 0.5592 0.1585 1
Se Se131 1 0.9380 0.3062 0.0777 1
Se Se132 1 0.9395 0.3135 0.5833 1
Se Se133 1 0.9414 0.5712 0.6612 1
Se Se134 1 0.9501 0.3126 0.2495 1
Se Se135 1 0.9519 0.3128 0.7504 1
Se Se136 1 0.9857 0.9996 0.9325 1
Se Se137 1 0.9965 0.0111 0.2627 1
] | 0.093 | 0.103 | 0.0609 | 0.095 |
MP | Ca3AlSb3 | data_[Ca12Al4Sb12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.9692]
_cell_length_b [4.5239]
_cell_length_c [14.3480]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ca3AlSb3]
_chemical_formula_sum '[Ca12 Al4 Sb12]'
_cell_volume [841.8208]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0581 0.2500 0.1121 1
Ca Ca1 4 0.1500 0.7500 0.4967 1
Ca Ca2 4 0.2276 0.7500 0.7793 1
Al Al3 4 0.0679 0.2500 0.7034 1
Sb Sb4 4 0.0401 0.2500 0.3504 1
Sb Sb5 4 0.1142 0.2500 0.8907 1
Sb Sb6 4 0.2434 0.7500 0.1185 1
] | 0.252 | 0.0 | 0.1279 | 0.0 |
MP | Li2TiFe(PO4)3 | data_[Li8Ti4Fe4P12O48]
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
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 [8.7419]
_cell_length_b [8.6610]
_cell_length_c [12.1202]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Li2TiFe(PO4)3]
_chemical_formula_sum '[Li8 Ti4 Fe4 P12 O48]'
_cell_volume [917.6700]
_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 0.2180 0.5348 0.8167 1
Li Li1 4 0.2226 0.0331 0.6814 1
Ti Ti2 4 0.0370 0.0033 0.8893 1
Fe Fe3 4 0.0368 0.5018 0.6117 1
P P4 4 0.1074 0.3537 0.3541 1
P P5 4 0.1089 0.8546 0.1479 1
P P6 4 0.2484 0.7889 0.5011 1
O O7 4 0.0083 0.5766 0.7722 1
O O8 4 0.0124 0.0754 0.7277 1
O O9 4 0.0636 0.9102 0.0291 1
O O10 4 0.0650 0.4019 0.4706 1
O O11 4 0.1054 0.1743 0.3446 1
O O12 4 0.1080 0.6780 0.1544 1
O O13 4 0.1387 0.6914 0.5679 1
O O14 4 0.1413 0.1874 0.9312 1
O O15 4 0.1607 0.8951 0.4177 1
O O16 4 0.1656 0.3982 0.0788 1
O O17 4 0.2267 0.9106 0.8249 1
O O18 4 0.2316 0.4148 0.6787 1
] | 2.373 | 0.0 | 0.4936 | 0.0 |
MP | V4O5F7 | data_[V8O10F14]
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 [C2]
_cell_length_a [9.4022]
_cell_length_b [5.1812]
_cell_length_c [8.9899]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9660]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [V4O5F7]
_chemical_formula_sum '[V8 O10 F14]'
_cell_volume [414.1646]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.1062 0.1011 0.8783 1
V V1 4 0.1374 0.6501 0.3789 1
O O2 4 0.0048 0.8377 0.8000 1
O O3 4 0.2479 0.9040 0.4588 1
O O4 2 0.0000 0.2180 0.0000 1
F F5 4 0.0028 0.3344 0.7074 1
F F6 4 0.2477 0.4246 0.9514 1
F F7 4 0.2488 0.5343 0.2428 1
F F8 2 0.0000 0.7095 0.5000 1
] | 0.557 | 0.019 | 0.22 | 0.0254 |
MP | La3NbO7 | data_[La12Nb4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [11.2069]
_cell_length_b [7.6395]
_cell_length_c [7.8549]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [La3NbO7]
_chemical_formula_sum '[La12 Nb4 O28]'
_cell_volume [672.4975]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 8 0.2271 0.2951 0.2500 1
La La1 4 0.0000 0.0000 0.0000 1
Nb Nb2 4 0.0000 0.5000 0.0000 1
O O3 16 0.1255 0.3125 0.5321 1
O O4 8 0.1304 0.0230 0.2500 1
O O5 4 0.0000 0.4367 0.2500 1
] | 2.726 | 0.003 | 0.5257 | 0.0058 |
MP | CdH9C2(N2O5)2 | data_[Cd4H36C8N16O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.5790]
_cell_length_b [8.3473]
_cell_length_c [17.8881]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [CdH9C2(N2O5)2]
_chemical_formula_sum '[Cd4 H36 C8 N16 O40]'
_cell_volume [1131.6702]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.2499 0.7559 0.7545 1
H H1 4 0.0208 0.0146 0.4933 1
H H2 4 0.0254 0.5251 0.5077 1
H H3 4 0.0313 0.1673 0.9239 1
H H4 4 0.0588 0.6673 0.0664 1
H H5 4 0.0881 0.8158 0.9234 1
H H6 4 0.0988 0.1446 0.7925 1
H H7 4 0.1011 0.3364 0.7974 1
H H8 4 0.1100 0.6461 0.2125 1
H H9 4 0.1105 0.8355 0.2088 1
C C10 4 0.0927 0.9364 0.8989 1
C C11 4 0.1015 0.4384 0.1009 1
N N12 4 0.0286 0.0512 0.9414 1
N N13 4 0.0481 0.5477 0.0536 1
N N14 4 0.2154 0.5001 0.3882 1
N N15 4 0.2163 0.0053 0.6118 1
O O16 4 0.0444 0.2435 0.7721 1
O O17 4 0.0513 0.7420 0.2328 1
O O18 4 0.1376 0.8896 0.5819 1
O O19 4 0.1425 0.3813 0.4184 1
O O20 4 0.1566 0.9606 0.8342 1
O O21 4 0.1684 0.4518 0.1636 1
O O22 4 0.1944 0.5226 0.8266 1
O O23 4 0.2046 0.0148 0.1758 1
O O24 4 0.2070 0.6378 0.4148 1
O O25 4 0.2214 0.1411 0.5820 1
] | 1.803 | 0.371 | 0.4325 | 0.242 |
MP | Zn2GeSe4 | data_[Zn4Ge2Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ge 2.0100 1.2500 0.7700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [5.7748]
_cell_length_b [5.7748]
_cell_length_c [10.7422]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Zn2GeSe4]
_chemical_formula_sum '[Zn4 Ge2 Se8]'
_cell_volume [358.2302]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0000 0.5000 0.2500 1
Ge Ge1 2 0.0000 0.0000 0.5000 1
Se Se2 8 0.2481 0.7519 0.1167 1
] | 1.387 | 0.013 | 0.3777 | 0.0188 |
MP | BAs5(Pb3O10)2 | data_[B1As5Pb6O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
As 2.1800 1.1500 0.6600
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-4]
_cell_length_a [7.3373]
_cell_length_b [7.3373]
_cell_length_c [10.2895]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [81]
_chemical_formula_structural [BAs5(Pb3O10)2]
_chemical_formula_sum '[B1 As5 Pb6 O20]'
_cell_volume [553.9457]
_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
[
B B0 1 0.5000 0.5000 0.0000 1
As As1 4 0.2928 0.6833 0.7854 1
As As2 1 0.0000 0.0000 0.5000 1
Pb Pb3 4 0.2020 0.7968 0.1914 1
Pb Pb4 2 0.0000 0.5000 0.5032 1
O O5 4 0.1315 0.1565 0.5839 1
O O6 4 0.1368 0.8450 0.8326 1
O O7 4 0.2017 0.5174 0.6874 1
O O8 4 0.2102 0.4787 0.2782 1
O O9 4 0.3345 0.5456 0.9240 1
] | 2.941 | 0.0 | 0.5435 | 0.0 |
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