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 | Sr7(H6Br)2 | data_[Sr7H12Br2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
H 2.2000 0.2500 0.0000
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-6]
_cell_length_a [10.0785]
_cell_length_b [10.0785]
_cell_length_c [4.0225]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [174]
_chemical_formula_structural [Sr7(H6Br)2]
_chemical_formula_sum '[Sr7 H12 Br2]'
_cell_volume [353.8462]
_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 3 0.0747 0.4327 0.0000 1
Sr Sr1 3 0.2750 0.2241 0.5000 1
Sr Sr2 1 0.6667 0.3333 0.0000 1
H H3 3 0.0566 0.2832 0.5000 1
H H4 3 0.0896 0.6947 0.0000 1
H H5 3 0.3921 0.1794 0.0000 1
H H6 3 0.5588 0.4380 0.5000 1
Br Br7 1 0.0000 0.0000 0.0000 1
Br Br8 1 0.3333 0.6667 0.5000 1
] | 3.703 | 0.0 | 0.5989 | 0.0 |
MP | Li3InO3 | data_[Li12In4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [5.7089]
_cell_length_b [5.7089]
_cell_length_c [10.4325]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [Li3InO3]
_chemical_formula_sum '[Li12 In4 O12]'
_cell_volume [294.4553]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 12 0.0540 0.3711 0.5706 1
In In1 2 0.0000 0.0000 0.2500 1
In In2 2 0.3333 0.6667 0.2500 1
O O3 12 0.0414 0.3381 0.3774 1
] | 2.891 | 0.01 | 0.5395 | 0.0152 |
MP | Li5LaO4 | data_[Li40La8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
La 1.1000 1.9500 1.1720
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/nmc]
_cell_length_a [13.8430]
_cell_length_b [13.8430]
_cell_length_c [4.8619]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [137]
_chemical_formula_structural [Li5LaO4]
_chemical_formula_sum '[Li40 La8 O32]'
_cell_volume [931.6719]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 16 0.1102 0.3588 0.5682 1
Li Li1 8 0.1279 0.1279 0.5000 1
Li Li2 8 0.2435 0.2435 0.0000 1
Li Li3 4 0.0000 0.5000 0.0893 1
Li Li4 2 0.0000 0.0000 0.0000 1
Li Li5 2 0.0000 0.0000 0.5000 1
La La6 8 0.0000 0.2262 0.0452 1
O O7 16 0.1377 0.2612 0.2844 1
O O8 8 0.0000 0.1119 0.7214 1
O O9 8 0.0000 0.3820 0.8335 1
] | 3.397 | 0.05 | 0.578 | 0.0544 |
MP | Cs3VS4 | data_[Cs12V4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
V 1.6300 1.3500 0.7775
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.9087]
_cell_length_b [11.7433]
_cell_length_c [9.9637]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cs3VS4]
_chemical_formula_sum '[Cs12 V4 S16]'
_cell_volume [1159.3799]
_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 0.0443 0.5430 0.2912 1
Cs Cs1 4 0.1499 0.2500 0.0876 1
V V2 4 0.2230 0.2500 0.5178 1
S S3 8 0.1725 0.5976 0.9545 1
S S4 4 0.0199 0.2500 0.4356 1
S S5 4 0.2109 0.2500 0.7355 1
] | 1.605 | 0.0 | 0.4077 | 0.0 |
MP | LiTi2P4H3O16 | data_[Li1Ti2P4H3O16]
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
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.0217]
_cell_length_b [7.4269]
_cell_length_c [8.0682]
_cell_angle_alpha [90.1877]
_cell_angle_beta [92.3519]
_cell_angle_gamma [102.2594]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiTi2P4H3O16]
_chemical_formula_sum '[Li1 Ti2 P4 H3 O16]'
_cell_volume [293.7805]
_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 0.3932 0.8507 0.1213 1
Ti Ti1 1 0.4939 0.0061 0.5052 1
Ti Ti2 1 0.9847 0.4859 0.0018 1
P P3 1 0.1007 0.2507 0.6652 1
P P4 1 0.3884 0.2365 0.1531 1
P P5 1 0.6071 0.7539 0.8440 1
P P6 1 0.8964 0.7513 0.3322 1
H H7 1 0.4072 0.4300 0.5531 1
H H8 1 0.5961 0.5735 0.4507 1
H H9 1 0.9385 0.9756 0.9803 1
O O10 1 0.0301 0.3060 0.8375 1
O O11 1 0.1461 0.8586 0.4323 1
O O12 1 0.2005 0.3775 0.1630 1
O O13 1 0.2187 0.4369 0.5714 1
O O14 1 0.2564 0.0630 0.0574 1
O O15 1 0.3263 0.1383 0.6679 1
O O16 1 0.3485 0.6673 0.9350 1
O O17 1 0.4669 0.1846 0.3341 1
O O18 1 0.5419 0.8167 0.6669 1
O O19 1 0.6568 0.3444 0.0740 1
O O20 1 0.6619 0.8566 0.3217 1
O O21 1 0.7365 0.9303 0.9533 1
O O22 1 0.7807 0.5641 0.4252 1
O O23 1 0.8042 0.6213 0.8359 1
O O24 1 0.8468 0.1479 0.5678 1
O O25 1 0.9916 0.6971 0.1644 1
] | 2.612 | 0.057 | 0.5157 | 0.0602 |
MP | SbP2SN3Cl10 | data_[Sb4P8S4N12Cl40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.0156]
_cell_length_b [16.3435]
_cell_length_c [8.9972]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SbP2SN3Cl10]
_chemical_formula_sum '[Sb4 P8 S4 N12 Cl40]'
_cell_volume [1913.8742]
_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 0.0000 0.0000 0.0000 1
P P1 4 0.0908 0.2500 0.5468 1
P P2 4 0.1207 0.7500 0.5252 1
S S3 4 0.0575 0.7500 0.2242 1
N N4 4 0.0023 0.7500 0.5661 1
N N5 4 0.0568 0.2500 0.7242 1
N N6 4 0.1437 0.7500 0.3439 1
Cl Cl7 8 0.0129 0.1397 0.0854 1
Cl Cl8 8 0.0870 0.5456 0.2258 1
Cl Cl9 8 0.1640 0.0130 0.8758 1
Cl Cl10 8 0.1812 0.1538 0.5177 1
Cl Cl11 8 0.1920 0.6537 0.6082 1
] | 1.847 | 0.072 | 0.4377 | 0.0722 |
MP | H8PtN2(ClO)2 | data_[H16Pt2N4Cl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pt 2.2800 1.3500 0.8050
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 [6.2389]
_cell_length_b [6.9711]
_cell_length_c [8.1783]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9492]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8PtN2(ClO)2]
_chemical_formula_sum '[H16 Pt2 N4 Cl4 O4]'
_cell_volume [341.9980]
_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
[
H H0 4 0.1180 0.1612 0.4203 1
H H1 4 0.1320 0.1605 0.6299 1
H H2 4 0.1812 0.6111 0.2809 1
H H3 4 0.3369 0.2362 0.0623 1
Pt Pt4 2 0.0000 0.0000 0.0000 1
N N5 4 0.1683 0.2404 0.5328 1
Cl Cl6 4 0.3359 0.6610 0.6186 1
O O7 4 0.0524 0.5250 0.2648 1
] | 1.731 | 0.066 | 0.4237 | 0.0675 |
MP | Sr3Al2O6 | data_[Sr72Al48O144]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [15.9999]
_cell_length_b [15.9999]
_cell_length_c [15.9999]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [Sr3Al2O6]
_chemical_formula_sum '[Sr72 Al48 O144]'
_cell_volume [4095.9344]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 24 0.1160 0.6247 0.3801 1
Sr Sr1 24 0.1246 0.6317 0.1347 1
Sr Sr2 8 0.1244 0.6244 0.8756 1
Sr Sr3 8 0.2477 0.7477 0.7523 1
Sr Sr4 4 0.0000 0.0000 0.0000 1
Sr Sr5 4 0.0000 0.0000 0.5000 1
Al Al6 24 0.0041 0.2386 0.2340 1
Al Al7 24 0.0159 0.0201 0.2516 1
O O8 24 0.0028 0.2369 0.6252 1
O O9 24 0.0076 0.6294 0.2443 1
O O10 24 0.0169 0.0176 0.8460 1
O O11 24 0.0199 0.6534 0.0261 1
O O12 24 0.0941 0.7204 0.7344 1
O O13 24 0.1003 0.2302 0.7771 1
] | 4.229 | 0.0 | 0.6315 | 0.0 |
MP | TeC8(OF3)4 | data_[Te4C32O16F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.2003]
_cell_length_b [11.2158]
_cell_length_c [14.9058]
_cell_angle_alpha [69.3248]
_cell_angle_beta [87.7005]
_cell_angle_gamma [69.0900]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TeC8(OF3)4]
_chemical_formula_sum '[Te4 C32 O16 F48]'
_cell_volume [1483.1837]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 2 0.4083 0.3755 0.6581 1
Te Te1 2 0.4446 0.3839 0.1654 1
C C2 2 0.0940 0.6676 0.9397 1
C C3 2 0.1076 0.6639 0.4018 1
C C4 2 0.1770 0.8674 0.6263 1
C C5 2 0.2225 0.3037 0.3015 1
C C6 2 0.2270 0.2310 0.7976 1
C C7 2 0.2378 0.5983 0.0033 1
C C8 2 0.2401 0.3497 0.7436 1
C C9 2 0.2420 0.8723 0.1065 1
C C10 2 0.2444 0.5840 0.4735 1
C C11 2 0.3033 0.7474 0.6965 1
C C12 2 0.3330 0.3440 0.2896 1
C C13 2 0.3579 0.7491 0.1835 1
C C14 2 0.4052 0.2318 0.0382 1
C C15 2 0.4260 0.2223 0.1289 1
C C16 2 0.4316 0.2089 0.6131 1
C C17 2 0.4461 0.8893 0.3881 1
O O18 2 0.2288 0.4865 0.5476 1
O O19 2 0.2353 0.5027 0.0836 1
O O20 2 0.3241 0.6271 0.7086 1
O O21 2 0.3390 0.6312 0.9733 1
O O22 2 0.3495 0.6148 0.4570 1
O O23 2 0.3601 0.6318 0.2046 1
O O24 2 0.3793 0.7911 0.7356 1
O O25 2 0.4446 0.7881 0.2172 1
F F26 2 0.0062 0.2896 0.5528 1
F F27 2 0.0180 0.3036 0.0090 1
F F28 2 0.0831 0.5796 0.8990 1
F F29 2 0.0836 0.5804 0.3619 1
F F30 2 0.0871 0.7850 0.8680 1
F F31 2 0.0926 0.8194 0.5931 1
F F32 2 0.0978 0.9531 0.6695 1
F F33 2 0.1171 0.2235 0.8465 1
F F34 2 0.1194 0.7726 0.3293 1
F F35 2 0.1340 0.8372 0.0901 1
F F36 2 0.1357 0.4684 0.7377 1
F F37 2 0.1617 0.2843 0.2339 1
F F38 2 0.1632 0.2771 0.3831 1
F F39 2 0.1892 0.9822 0.1335 1
F F40 2 0.2272 0.9415 0.5490 1
F F41 2 0.2989 0.9109 0.0212 1
F F42 2 0.3108 0.2047 0.5827 1
F F43 2 0.3201 0.9003 0.3595 1
F F44 2 0.3210 0.1084 0.8081 1
F F45 2 0.3891 0.3564 0.3655 1
F F46 2 0.3926 0.1337 0.0136 1
F F47 2 0.3936 0.3430 0.9615 1
F F48 2 0.4361 0.1050 0.2018 1
F F49 2 0.4400 0.9898 0.4174 1
] | 3.563 | 0.332 | 0.5895 | 0.2241 |
MP | Li2MnCo3O8 | data_[Li2Mn1Co3O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.7741]
_cell_length_b [5.7787]
_cell_length_c [5.9455]
_cell_angle_alpha [91.1121]
_cell_angle_beta [118.7035]
_cell_angle_gamma [118.5733]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2MnCo3O8]
_chemical_formula_sum '[Li2 Mn1 Co3 O8]'
_cell_volume [144.5995]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0000 0.0000 0.5000 1
Li Li1 1 0.5000 0.0000 0.5000 1
Mn Mn2 1 0.0000 0.0000 0.0000 1
Co Co3 1 0.0000 0.5000 0.0000 1
Co Co4 1 0.5000 0.0000 0.0000 1
Co Co5 1 0.5000 0.5000 0.0000 1
O O6 2 0.0099 0.2476 0.7869 1
O O7 2 0.0463 0.7844 0.7939 1
O O8 2 0.4591 0.2155 0.2060 1
O O9 2 0.4918 0.7591 0.2097 1
] | 0.329 | 0.12 | 0.1544 | 0.1067 |
MP | SiGeN2O | data_[Si4Ge4N8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Ge 2.0100 1.2500 0.7700
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [5.6832]
_cell_length_b [9.1326]
_cell_length_c [5.0340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4714]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [SiGeN2O]
_chemical_formula_sum '[Si4 Ge4 N8 O4]'
_cell_volume [261.2656]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 4 0.3424 0.3259 0.4083 1
Ge Ge1 4 0.1459 0.1787 0.9133 1
N N2 4 0.1099 0.2273 0.2677 1
N N3 4 0.3592 0.2985 0.7476 1
O O4 2 0.2598 0.0000 0.8606 1
O O5 2 0.3060 0.5000 0.3335 1
] | 3.464 | 0.046 | 0.5827 | 0.0509 |
MP | YFe(WO4)2 | data_[Y2Fe2W4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Fe 1.8300 1.4000 0.8525
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2318]
_cell_length_b [5.8531]
_cell_length_c [10.0477]
_cell_angle_alpha [89.6795]
_cell_angle_beta [86.2764]
_cell_angle_gamma [88.8907]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [YFe(WO4)2]
_chemical_formula_sum '[Y2 Fe2 W4 O16]'
_cell_volume [306.9738]
_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 1 0.2515 0.3275 0.7405 1
Y Y1 1 0.7469 0.6790 0.2595 1
Fe Fe2 1 0.2502 0.3108 0.2628 1
Fe Fe3 1 0.7445 0.6874 0.7364 1
W W4 1 0.2485 0.8321 0.9946 1
W W5 1 0.2599 0.8350 0.5042 1
W W6 1 0.7459 0.1689 0.0052 1
W W7 1 0.7467 0.1633 0.4956 1
O O8 1 0.0433 0.0978 0.1059 1
O O9 1 0.0784 0.1138 0.5948 1
O O10 1 0.1011 0.6368 0.6430 1
O O11 1 0.1120 0.6272 0.1169 1
O O12 1 0.3805 0.6127 0.3794 1
O O13 1 0.4047 0.6372 0.8712 1
O O14 1 0.4408 0.1126 0.9028 1
O O15 1 0.4561 0.0857 0.3838 1
O O16 1 0.5534 0.8890 0.0972 1
O O17 1 0.5575 0.9075 0.6146 1
O O18 1 0.5891 0.3607 0.1314 1
O O19 1 0.6252 0.3827 0.6227 1
O O20 1 0.8800 0.3756 0.8825 1
O O21 1 0.9041 0.3672 0.3565 1
O O22 1 0.9304 0.8863 0.4045 1
O O23 1 0.9492 0.9032 0.8940 1
] | 0.045 | 0.029 | 0.0347 | 0.0354 |
MP | LiFe2OF3 | data_[Li6Fe12O6F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.1804]
_cell_length_b [6.1804]
_cell_length_c [15.3798]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [LiFe2OF3]
_chemical_formula_sum '[Li6 Fe12 O6 F18]'
_cell_volume [508.7575]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 6 0.0000 0.0000 0.3549 1
Fe Fe1 9 0.0000 0.5000 0.5000 1
Fe Fe2 3 -0.0000 -0.0000 0.0000 1
O O3 6 0.0000 0.0000 0.2239 1
F F4 18 0.0044 0.5022 0.7418 1
] | 2.882 | 0.045 | 0.5387 | 0.0501 |
MP | LiFeSiO4 | data_[Li18Fe18Si18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [13.9347]
_cell_length_b [13.9347]
_cell_length_c [9.3198]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [LiFeSiO4]
_chemical_formula_sum '[Li18 Fe18 Si18 O72]'
_cell_volume [1567.2348]
_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
[
Li Li0 9 0.0163 0.8100 0.4173 1
Li Li1 9 0.1430 0.4548 0.5814 1
Fe Fe2 9 0.0191 0.8041 0.7493 1
Fe Fe3 9 0.1388 0.4574 0.9157 1
Si Si4 9 0.0133 0.8030 0.0835 1
Si Si5 9 0.1373 0.4546 0.2503 1
O O6 9 0.0035 0.6799 0.0839 1
O O7 9 0.0137 0.3422 0.2511 1
O O8 9 0.0739 0.8696 0.9339 1
O O9 9 0.0801 0.8743 0.2263 1
O O10 9 0.1042 0.8897 0.5921 1
O O11 9 0.2023 0.4633 0.0986 1
O O12 9 0.2094 0.4543 0.3905 1
O O13 9 0.2177 0.1035 0.0902 1
] | 2.982 | 0.012 | 0.5468 | 0.0176 |
MP | V(PbN)3 | data_[V2Pb6N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Pb 2.3300 1.8000 1.1225
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [9.2775]
_cell_length_b [9.2775]
_cell_length_c [4.5812]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [V(PbN)3]
_chemical_formula_sum '[V2 Pb6 N6]'
_cell_volume [341.4842]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.3333 0.6667 0.2500 1
Pb Pb1 6 0.0946 0.4046 0.7500 1
N N2 6 0.1132 0.5301 0.2500 1
] | 0.275 | 0.389 | 0.1361 | 0.25 |
MP | Gd3InS6 | data_[Gd12In4S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
In 1.7800 1.5500 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_12_12]
_cell_length_a [13.5988]
_cell_length_b [16.7137]
_cell_length_c [3.9287]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [Gd3InS6]
_chemical_formula_sum '[Gd12 In4 S24]'
_cell_volume [892.9319]
_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
[
Gd Gd0 4 0.0363 0.7771 0.2532 1
Gd Gd1 4 0.1906 0.3568 0.2500 1
Gd Gd2 4 0.2471 0.6104 0.2625 1
In In3 2 0.0000 0.0000 0.6077 1
In In4 2 0.0000 0.5000 0.7529 1
S S5 4 0.0207 0.6050 0.2529 1
S S6 4 0.1028 0.0920 0.2310 1
S S7 4 0.1077 0.8857 0.7520 1
S S8 4 0.1145 0.2565 0.7492 1
S S9 4 0.1785 0.7171 0.7590 1
S S10 4 0.1921 0.4809 0.7508 1
] | 0.961 | 0.002 | 0.3077 | 0.0042 |
MP | Na7UH4S4ClO20 | data_[Na56U8H32S32Cl8O160]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
U 1.3800 1.7500 0.9913
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 [C2/c]
_cell_length_a [21.4791]
_cell_length_b [5.4452]
_cell_length_c [35.1504]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.6830]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na7UH4S4ClO20]
_chemical_formula_sum '[Na56 U8 H32 S32 Cl8 O160]'
_cell_volume [3976.9035]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0662 0.0781 0.9217 1
Na Na1 8 0.1213 0.4881 0.4957 1
Na Na2 8 0.1522 0.1176 0.8422 1
Na Na3 8 0.1815 0.0855 0.7445 1
Na Na4 8 0.1938 0.2428 0.0809 1
Na Na5 8 0.2443 0.1274 0.6610 1
Na Na6 4 0.0000 0.0000 0.0000 1
Na Na7 4 0.0000 0.1312 0.7500 1
U U8 8 0.0193 0.3888 0.1667 1
H H9 8 0.1153 0.0105 0.6202 1
H H10 8 0.1309 0.2222 0.5937 1
H H11 8 0.2290 0.0377 0.9694 1
H H12 8 0.2385 0.3161 0.5453 1
S S13 8 0.0279 0.4802 0.0654 1
S S14 8 0.1008 0.3289 0.2747 1
S S15 8 0.1427 0.4336 0.3944 1
S S16 8 0.1940 0.3910 0.1800 1
Cl Cl17 8 0.1435 0.0078 0.0039 1
O O18 8 0.0020 0.0990 0.1413 1
O O19 8 0.0033 0.2279 0.0573 1
O O20 8 0.0141 0.3433 0.9617 1
O O21 8 0.0263 0.4429 0.6069 1
O O22 8 0.0329 0.3190 0.6926 1
O O23 8 0.0487 0.2332 0.2929 1
O O24 8 0.0847 0.2350 0.2331 1
O O25 8 0.0854 0.4584 0.8632 1
O O26 8 0.0957 0.4984 0.5626 1
O O27 8 0.1041 0.4006 0.7768 1
O O28 8 0.1257 0.3038 0.1634 1
O O29 8 0.1388 0.4714 0.9329 1
O O30 8 0.1401 0.1625 0.3925 1
O O31 8 0.1495 0.0780 0.6095 1
O O32 8 0.1620 0.2097 0.2958 1
O O33 8 0.1940 0.3735 0.7007 1
O O34 8 0.2010 0.4705 0.8837 1
O O35 8 0.2252 0.4202 0.1470 1
O O36 8 0.2291 0.1989 0.2075 1
O O37 8 0.2327 0.4911 0.5396 1
] | 1.863 | 0.008 | 0.4396 | 0.0128 |
MP | Cd4As2I3 | data_[Cd32As16I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
As 2.1800 1.1500 0.6600
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [13.3086]
_cell_length_b [13.3086]
_cell_length_c [13.3086]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [Cd4As2I3]
_chemical_formula_sum '[Cd32 As16 I24]'
_cell_volume [2357.1782]
_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
[
Cd Cd0 24 0.0009 0.2439 0.5340 1
Cd Cd1 8 0.2214 0.2214 0.2214 1
As As2 8 0.0534 0.5534 0.9466 1
As As3 8 0.1083 0.1083 0.1083 1
I I4 24 0.0618 0.7379 0.6861 1
] | 1.174 | 0.006 | 0.3448 | 0.0101 |
MP | BaReH9 | data_[Ba4Re4H36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Re 1.9000 1.3500 0.7125
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.2075]
_cell_length_b [9.4072]
_cell_length_c [9.3657]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [BaReH9]
_chemical_formula_sum '[Ba4 Re4 H36]'
_cell_volume [458.8025]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0000 0.0000 1
Re Re1 4 0.0000 0.3159 0.7500 1
H H2 16 0.2432 0.2500 0.6484 1
H H3 8 0.0000 0.3894 0.5853 1
H H4 8 0.2136 0.4549 0.7500 1
H H5 4 0.0000 0.1376 0.7500 1
] | 3.895 | 0.006 | 0.6112 | 0.0101 |
MP | SnHg6(As2Br3)2 | data_[Sn4Hg24As16Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Hg 2.0000 1.5000 1.2450
As 2.1800 1.1500 0.6600
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [12.7470]
_cell_length_b [12.7470]
_cell_length_c [12.7470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [SnHg6(As2Br3)2]
_chemical_formula_sum '[Sn4 Hg24 As16 Br24]'
_cell_volume [2071.2121]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.2266 0.2266 0.2266 1
Hg Hg1 12 0.0178 0.2381 0.5265 1
Hg Hg2 12 0.0283 0.7345 0.4619 1
As As3 4 0.0433 0.0433 0.0433 1
As As4 4 0.0441 0.5441 0.9559 1
As As5 4 0.0673 0.9327 0.4327 1
As As6 4 0.0683 0.4317 0.5683 1
Br Br7 12 0.0263 0.7325 0.2029 1
Br Br8 12 0.0556 0.7415 0.7069 1
] | 1.371 | 0.0 | 0.3753 | 0.0 |
MP | CeAg(WO4)2 | data_[Ce4Ag4W8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Ag 1.9300 1.6000 1.0867
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.3685]
_cell_length_b [11.1041]
_cell_length_c [7.4227]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.8682]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CeAg(WO4)2]
_chemical_formula_sum '[Ce4 Ag4 W8 O32]'
_cell_volume [674.6306]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.0000 0.2979 0.0000 1
Ag Ag1 4 0.1898 0.5000 0.5198 1
W W2 4 0.0000 0.1598 0.5000 1
W W3 4 0.2146 0.0000 0.9723 1
O O4 8 0.0507 0.2603 0.3593 1
O O5 8 0.1760 0.1256 0.0930 1
O O6 8 0.2242 0.1233 0.7602 1
O O7 4 0.0193 0.0000 0.3404 1
O O8 4 0.0567 0.5000 0.8568 1
] | 0.081 | 0.103 | 0.0548 | 0.095 |
MP | V2Bi7O15 | data_[V32Bi112O240]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [20.1026]
_cell_length_b [11.7959]
_cell_length_c [27.9708]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.9322]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [V2Bi7O15]
_chemical_formula_sum '[V32 Bi112 O240]'
_cell_volume [6194.9291]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 8 0.0400 0.3955 0.6879 1
V V1 8 0.0956 0.4044 0.4399 1
V V2 8 0.1375 0.1058 0.3057 1
V V3 8 0.2332 0.3975 0.0641 1
Bi Bi4 8 0.0296 0.2727 0.1871 1
Bi Bi5 8 0.0364 0.0609 0.6860 1
Bi Bi6 8 0.0546 0.2389 0.0622 1
Bi Bi7 8 0.0653 0.0949 0.5605 1
Bi Bi8 8 0.0735 0.4146 0.5564 1
Bi Bi9 8 0.0950 0.2615 0.9392 1
Bi Bi10 8 0.1056 0.0509 0.4407 1
Bi Bi11 8 0.1424 0.2379 0.8158 1
Bi Bi12 8 0.1456 0.4456 0.3209 1
Bi Bi13 8 0.1843 0.8845 0.6778 1
Bi Bi14 8 0.1971 0.4400 0.1901 1
Bi Bi15 8 0.2069 0.2120 0.6835 1
Bi Bi16 8 0.2213 0.9147 0.5470 1
Bi Bi17 8 0.2306 0.2397 0.5629 1
O O18 8 0.0026 0.2611 0.9697 1
O O19 8 0.0119 0.0877 0.4649 1
O O20 8 0.0268 0.0984 0.8924 1
O O21 8 0.0272 0.7015 0.9002 1
O O22 8 0.0482 0.4900 0.9613 1
O O23 8 0.0493 0.3571 0.8297 1
O O24 8 0.0573 0.5266 0.7183 1
O O25 8 0.0580 0.1050 0.1648 1
O O26 8 0.0639 0.4070 0.6339 1
O O27 8 0.0648 0.0316 0.3106 1
O O28 8 0.0949 0.2899 0.7262 1
O O29 8 0.1081 0.2354 0.2732 1
O O30 8 0.1158 0.1044 0.9839 1
O O31 8 0.1194 0.2970 0.1643 1
O O32 8 0.1279 0.0836 0.6572 1
O O33 8 0.1386 0.3140 0.4949 1
O O34 8 0.1457 0.1142 0.0940 1
O O35 8 0.1457 0.2666 0.5936 1
O O36 8 0.1587 0.5505 0.9119 1
O O37 8 0.1637 0.0844 0.5301 1
O O38 8 0.1736 0.4457 0.0948 1
O O39 8 0.1770 0.0224 0.2714 1
O O40 8 0.1814 0.2916 0.0167 1
O O41 8 0.1871 0.1893 0.9011 1
O O42 8 0.1987 0.1317 0.3656 1
O O43 8 0.2001 0.3934 0.8384 1
O O44 8 0.2170 0.4247 0.2733 1
O O45 8 0.2334 0.0031 0.9712 1
O O46 8 0.2397 0.2097 0.7988 1
O O47 8 0.2449 0.3655 0.3662 1
] | 1.229 | 0.022 | 0.3537 | 0.0285 |
MP | KSr6Sc(SiO4)4 | data_[K4Sr24Sc4Si16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sr 0.9500 2.0000 1.3200
Sc 1.3600 1.6000 0.8850
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [19.3466]
_cell_length_b [11.3241]
_cell_length_c [7.2163]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KSr6Sc(SiO4)4]
_chemical_formula_sum '[K4 Sr24 Sc4 Si16 O64]'
_cell_volume [1580.9683]
_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 0.1776 0.2500 0.3443 1
Sr Sr1 8 0.0910 0.0017 0.6701 1
Sr Sr2 8 0.2245 0.0267 0.0137 1
Sr Sr3 4 0.0209 0.2500 0.9993 1
Sr Sr4 4 0.1575 0.7500 0.2758 1
Sc Sc5 4 0.0018 0.2500 0.5169 1
Si Si6 8 0.0763 0.0030 0.2295 1
Si Si7 4 0.1532 0.7500 0.7758 1
Si Si8 4 0.1735 0.2500 0.7676 1
O O9 8 0.0310 0.6176 0.2852 1
O O10 8 0.0350 0.1149 0.3356 1
O O11 8 0.0835 0.0341 0.0103 1
O O12 8 0.1530 0.5171 0.3251 1
O O13 8 0.1979 0.6274 0.7527 1
O O14 8 0.2119 0.1306 0.6889 1
O O15 4 0.0925 0.2500 0.6854 1
O O16 4 0.0962 0.7500 0.5975 1
O O17 4 0.1097 0.7500 0.9690 1
O O18 4 0.1780 0.2500 0.9920 1
] | 4.294 | 0.0 | 0.6352 | 0.0 |
MP | BaFeF5 | data_[Ba8Fe8F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.6927]
_cell_length_b [8.0317]
_cell_length_c [14.6032]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.7442]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaFeF5]
_chemical_formula_sum '[Ba8 Fe8 F40]'
_cell_volume [898.9580]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.2266 0.7182 0.4551 1
Ba Ba1 4 0.3311 0.2157 0.6443 1
Fe Fe2 4 0.1913 0.6941 0.6845 1
Fe Fe3 4 0.2112 0.2085 0.3400 1
F F4 4 0.0061 0.6876 0.5201 1
F F5 4 0.0388 0.6955 0.2137 1
F F6 4 0.1115 0.1577 0.7027 1
F F7 4 0.1280 0.0193 0.2210 1
F F8 4 0.2686 0.1137 0.9471 1
F F9 4 0.2697 0.0491 0.4579 1
F F10 4 0.2832 0.6170 0.1517 1
F F11 4 0.3448 0.5592 0.6666 1
F F12 4 0.3779 0.7292 0.8473 1
F F13 4 0.4317 0.2180 0.3671 1
] | 3.711 | 0.0 | 0.5994 | 0.0 |
MP | V3Cr(PO4)6 | data_[V9Cr3P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.5283]
_cell_length_b [8.5283]
_cell_length_c [21.6634]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [V3Cr(PO4)6]
_chemical_formula_sum '[V9 Cr3 P18 O72]'
_cell_volume [1364.5296]
_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 3 0.0000 0.0000 0.1401 1
V V1 3 0.0000 0.0000 0.3588 1
V V2 3 0.0000 0.0000 0.6392 1
Cr Cr3 3 0.0000 0.0000 0.8583 1
P P4 9 0.0514 0.6682 0.9165 1
P P5 9 0.0518 0.3847 0.4169 1
O O6 9 0.0221 0.1909 0.4071 1
O O7 9 0.0309 0.8322 0.9125 1
O O8 9 0.0309 0.1968 0.6919 1
O O9 9 0.0326 0.8360 0.1918 1
O O10 9 0.1622 0.4590 0.4746 1
O O11 9 0.1645 0.6866 0.9745 1
O O12 9 0.1693 0.4741 0.7574 1
O O13 9 0.1733 0.7016 0.2578 1
] | 1.107 | 0.024 | 0.3337 | 0.0305 |
MP | Ag2WO4 | data_[Ag16W8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [5.9830]
_cell_length_b [10.9557]
_cell_length_c [12.6281]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Ag2WO4]
_chemical_formula_sum '[Ag16 W8 O32]'
_cell_volume [827.7410]
_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
[
Ag Ag0 8 0.0146 0.2420 0.3261 1
Ag Ag1 4 0.0000 0.0000 0.1873 1
Ag Ag2 2 0.0000 0.0000 0.5000 1
Ag Ag3 2 0.0000 0.5000 0.5000 1
W W4 4 0.0000 0.5000 0.1409 1
W W5 4 0.0262 0.2446 0.0000 1
O O6 8 0.1401 0.8167 0.1109 1
O O7 8 0.1877 0.5803 0.2311 1
O O8 8 0.1965 0.3634 0.1084 1
O O9 4 0.1506 0.5873 0.0000 1
O O10 4 0.2259 0.6461 0.5000 1
] | 2.044 | 0.039 | 0.46 | 0.0447 |
MP | Cs3GaO3 | data_[Cs12Ga4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.8650]
_cell_length_b [12.4343]
_cell_length_c [7.3565]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0735]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs3GaO3]
_chemical_formula_sum '[Cs12 Ga4 O12]'
_cell_volume [691.3039]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.2028 0.5000 1
Cs Cs1 4 0.0000 0.2533 0.0000 1
Cs Cs2 4 0.1256 0.5000 0.3355 1
Ga Ga3 4 0.1594 0.0000 0.1484 1
O O4 8 0.2237 0.3759 0.7375 1
O O5 4 0.0942 0.0000 0.8696 1
] | 2.877 | 0.0 | 0.5383 | 0.0 |
MP | V2O3F | data_[V16O24F8]
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 [8.8264]
_cell_length_b [6.8434]
_cell_length_c [8.8227]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.3083]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [V2O3F]
_chemical_formula_sum '[V16 O24 F8]'
_cell_volume [532.0253]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.1248 0.0085 0.6249 1
V V1 4 0.1251 0.5041 0.1252 1
V V2 4 0.2496 0.9624 0.2492 1
V V3 2 0.0000 0.0463 0.0000 1
V V4 2 0.0000 0.4655 0.5000 1
O O5 4 0.0284 0.0002 0.2208 1
O O6 4 0.0290 0.5041 0.7214 1
O O7 4 0.2206 0.0036 0.0283 1
O O8 4 0.2223 0.5002 0.5288 1
O O9 4 0.2489 0.1991 0.7508 1
O O10 2 0.0000 0.2031 0.5000 1
O O11 2 0.0000 0.3088 0.0000 1
F F12 4 0.2497 0.3019 0.2512 1
F F13 2 0.0000 0.7049 0.0000 1
F F14 2 0.0000 0.8033 0.5000 1
] | 1.211 | 0.012 | 0.3508 | 0.0176 |
MP | Ca2SbAu | data_[Ca8Sb4Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sb 2.0500 1.4500 0.8300
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.5252]
_cell_length_b [7.5252]
_cell_length_c [7.5252]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ca2SbAu]
_chemical_formula_sum '[Ca8 Sb4 Au4]'
_cell_volume [426.1401]
_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 0.2500 0.2500 0.2500 1
Sb Sb1 4 0.0000 0.0000 0.0000 1
Au Au2 4 0.0000 0.0000 0.5000 1
] | 0.194 | 0.043 | 0.1058 | 0.0483 |
MP | LiNiPO4 | data_[Li4Ni4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.8333]
_cell_length_b [6.3974]
_cell_length_c [9.8632]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [LiNiPO4]
_chemical_formula_sum '[Li4 Ni4 P4 O16]'
_cell_volume [304.9734]
_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 0.0692 0.2277 0.6691 1
Ni Ni1 4 0.0177 0.5422 0.4786 1
P P2 4 0.0870 0.9981 0.3459 1
O O3 4 0.1799 0.0004 0.1961 1
O O4 4 0.2187 0.7975 0.4121 1
O O5 4 0.2299 0.5047 0.1419 1
O O6 4 0.2343 0.1794 0.4242 1
] | 3.695 | 0.045 | 0.5984 | 0.0501 |
MP | Sm2Au5F21 | data_[Sm8Au20F84]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Au 2.5400 1.3500 1.0700
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_12_12]
_cell_length_a [8.3839]
_cell_length_b [8.3839]
_cell_length_c [26.2239]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [92]
_chemical_formula_structural [Sm2Au5F21]
_chemical_formula_sum '[Sm8 Au20 F84]'
_cell_volume [1843.2551]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 8 0.0558 0.5705 0.7516 1
Au Au1 8 0.0937 0.8557 0.4080 1
Au Au2 8 0.1776 0.7886 0.6105 1
Au Au3 4 0.0610 0.9390 0.2500 1
F F4 8 0.0246 0.1370 0.6409 1
F F5 8 0.0406 0.6861 0.4574 1
F F6 8 0.0484 0.6697 0.5602 1
F F7 8 0.0608 0.7051 0.2516 1
F F8 8 0.0644 0.1742 0.2506 1
F F9 8 0.0668 0.6737 0.6652 1
F F10 8 0.0871 0.7003 0.8392 1
F F11 8 0.0879 0.7131 0.0518 1
F F12 8 0.0938 0.7209 0.9462 1
F F13 8 0.0970 0.1934 0.8698 1
F F14 4 0.2216 0.2216 0.5000 1
] | 1.63 | 0.0 | 0.411 | 0.0 |
MP | Li2VNi(PO4)2 | data_[Li4V2Ni2P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.7558]
_cell_length_b [6.0353]
_cell_length_c [10.3539]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0505]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li2VNi(PO4)2]
_chemical_formula_sum '[Li4 V2 Ni2 P4 O16]'
_cell_volume [297.1853]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1
Li Li1 2 0.5000 0.0000 0.5000 1
V V2 2 0.4835 0.7500 0.2262 1
Ni Ni3 2 0.0158 0.7500 0.7233 1
P P4 2 0.0796 0.2500 0.5905 1
P P5 2 0.4108 0.2500 0.0956 1
O O6 4 0.2148 0.0438 0.6617 1
O O7 4 0.2678 0.0472 0.1654 1
O O8 2 0.2030 0.2500 0.4511 1
O O9 2 0.2435 0.7500 0.4075 1
O O10 2 0.2654 0.7500 0.8971 1
O O11 2 0.2946 0.2500 0.9553 1
] | 1.659 | 0.041 | 0.4147 | 0.0465 |
MP | Co3B7IO13 | data_[Co24B56I8O104]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
B 2.0400 0.8500 0.4100
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [F-43c]
_cell_length_a [12.2540]
_cell_length_b [12.2540]
_cell_length_c [12.2540]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [219]
_chemical_formula_structural [Co3B7IO13]
_chemical_formula_sum '[Co24 B56 I8 O104]'
_cell_volume [1840.0697]
_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
[
Co Co0 24 0.0000 0.2500 0.2500 1
B B1 32 0.0803 0.0803 0.4197 1
B B2 24 0.0000 0.0000 0.2500 1
I I3 8 0.2500 0.2500 0.2500 1
O O4 96 0.0204 0.1804 0.9036 1
O O5 8 0.0000 0.0000 0.0000 1
] | 2.293 | 0.059 | 0.4858 | 0.0618 |
MP | Th(FeP3)4 | data_[Th2Fe8P24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Im-3]
_cell_length_a [7.8046]
_cell_length_b [7.8046]
_cell_length_c [7.8046]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [204]
_chemical_formula_structural [Th(FeP3)4]
_chemical_formula_sum '[Th2 Fe8 P24]'
_cell_volume [475.3972]
_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
[
Th Th0 2 0.0000 0.0000 0.0000 1
Fe Fe1 8 0.2500 0.2500 0.2500 1
P P2 24 0.0000 0.3513 0.8478 1
] | 0.535 | 0.0 | 0.2143 | 0.0 |
MP | Li4Mn3Nb2Co3O16 | data_[Li4Mn3Nb2Co3O16]
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
Nb 1.6000 1.4500 0.8200
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.8716]
_cell_length_b [5.9655]
_cell_length_c [9.7068]
_cell_angle_alpha [88.6819]
_cell_angle_beta [89.7752]
_cell_angle_gamma [60.7167]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Mn3Nb2Co3O16]
_chemical_formula_sum '[Li4 Mn3 Nb2 Co3 O16]'
_cell_volume [296.4658]
_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 0.0049 0.9840 0.4899 1
Li Li1 1 0.3388 0.3259 0.4028 1
Li Li2 1 0.6603 0.6842 0.9000 1
Li Li3 1 0.9955 0.0092 0.9928 1
Mn Mn4 1 0.1692 0.1662 0.7160 1
Mn Mn5 1 0.6636 0.1667 0.7166 1
Mn Mn6 1 0.8255 0.3460 0.2154 1
Nb Nb7 1 0.3121 0.3718 0.9937 1
Nb Nb8 1 0.6689 0.6627 0.4912 1
Co Co9 1 0.1730 0.6531 0.7147 1
Co Co10 1 0.3384 0.8396 0.2153 1
Co Co11 1 0.8241 0.8375 0.2135 1
O O12 1 0.0077 0.9823 0.8039 1
O O13 1 0.0305 0.5062 0.8432 1
O O14 1 0.1449 0.1939 0.0904 1
O O15 1 0.1478 0.6837 0.0966 1
O O16 1 0.3331 0.3350 0.6154 1
O O17 1 0.3454 0.7928 0.5901 1
O O18 1 0.4619 0.5084 0.8439 1
O O19 1 0.4763 0.0456 0.8398 1
O O20 1 0.5349 0.9553 0.3526 1
O O21 1 0.5393 0.4928 0.3393 1
O O22 1 0.6602 0.1939 0.0912 1
O O23 1 0.6766 0.6687 0.1136 1
O O24 1 0.8470 0.3073 0.5950 1
O O25 1 0.8640 0.7897 0.5924 1
O O26 1 0.9711 0.4898 0.3381 1
O O27 1 0.9854 0.0074 0.3003 1
] | 0.507 | 0.046 | 0.2069 | 0.0509 |
MP | Sr4I6O | data_[Sr8I12O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [10.6195]
_cell_length_b [10.6195]
_cell_length_c [8.2069]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Sr4I6O]
_chemical_formula_sum '[Sr8 I12 O2]'
_cell_volume [801.5247]
_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 6 0.2069 0.4138 0.4891 1
Sr Sr1 2 0.3333 0.6667 0.8762 1
I I2 6 0.0723 0.5361 0.1822 1
I I3 6 0.1363 0.2726 0.8637 1
O O4 2 0.3333 0.6667 0.5822 1
] | 3.586 | 0.0 | 0.5911 | 0.0 |
MP | PH9C2N4O5 | data_[P2H18C4N8O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
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 [P-1]
_cell_length_a [6.7447]
_cell_length_b [8.3528]
_cell_length_c [8.5384]
_cell_angle_alpha [66.3759]
_cell_angle_beta [75.5817]
_cell_angle_gamma [81.3427]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [PH9C2N4O5]
_chemical_formula_sum '[P2 H18 C4 N8 O10]'
_cell_volume [426.1370]
_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
[
P P0 2 0.0500 0.9732 0.2504 1
H H1 2 0.0059 0.8376 0.0124 1
H H2 2 0.0390 0.5152 0.2201 1
H H3 2 0.1130 0.3319 0.1681 1
H H4 2 0.1794 0.0215 0.5093 1
H H5 2 0.2743 0.6710 0.2278 1
H H6 2 0.2961 0.2429 0.6651 1
H H7 2 0.3774 0.6948 0.7644 1
H H8 2 0.4337 0.1800 0.2298 1
H H9 2 0.4461 0.8136 0.3226 1
C C10 2 0.3423 0.4269 0.2207 1
C C11 2 0.4247 0.4103 0.7249 1
N N12 2 0.1532 0.4259 0.2005 1
N N13 2 0.3880 0.5688 0.2434 1
N N14 2 0.4262 0.2683 0.6886 1
N N15 2 0.4811 0.2963 0.2167 1
O O16 2 0.0394 0.1597 0.0947 1
O O17 2 0.0799 0.8299 0.1771 1
O O18 2 0.1675 0.0490 0.6181 1
O O19 2 0.2171 0.9777 0.3402 1
O O20 2 0.2729 0.5154 0.7312 1
] | 4.903 | 0.017 | 0.6682 | 0.0232 |
MP | V4CrFeO12 | data_[V8Cr2Fe2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [10.1923]
_cell_length_b [9.2649]
_cell_length_c [5.6335]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.3687]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [V4CrFeO12]
_chemical_formula_sum '[V8 Cr2 Fe2 O24]'
_cell_volume [498.7158]
_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 0.2020 0.4048 0.4989 1
V V1 4 0.2064 0.6058 0.0048 1
Cr Cr2 2 0.0000 0.9189 0.0000 1
Fe Fe3 2 0.0000 0.0893 0.5000 1
O O4 4 0.1049 0.0738 0.8822 1
O O5 4 0.1131 0.9261 0.3822 1
O O6 4 0.1334 0.7751 0.9491 1
O O7 4 0.1379 0.5026 0.6970 1
O O8 4 0.1394 0.4820 0.1983 1
O O9 4 0.1490 0.2257 0.4913 1
] | 0.03 | 0.079 | 0.0252 | 0.0775 |
MP | BPb7Br3O7 | data_[B8Pb56Br24O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
Pb 2.3300 1.8000 1.1225
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.6474]
_cell_length_b [9.0767]
_cell_length_c [21.7405]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.9508]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BPb7Br3O7]
_chemical_formula_sum '[B8 Pb56 Br24 O56]'
_cell_volume [3253.4692]
_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
[
B B0 8 0.2179 0.4974 0.7153 1
Pb Pb1 8 0.0312 0.3478 0.9472 1
Pb Pb2 8 0.0383 0.2603 0.1136 1
Pb Pb3 8 0.1111 0.0389 0.5155 1
Pb Pb4 8 0.1148 0.1344 0.6826 1
Pb Pb5 8 0.1404 0.2668 0.2839 1
Pb Pb6 8 0.1889 0.4359 0.5775 1
Pb Pb7 8 0.2317 0.3346 0.8542 1
Br Br8 8 0.0758 0.0380 0.8488 1
Br Br9 8 0.1683 0.3593 0.4163 1
Br Br10 4 0.0000 0.4591 0.7500 1
Br Br11 4 0.2500 0.2500 0.0000 1
O O12 8 0.0152 0.1533 0.0184 1
O O13 8 0.0655 0.4550 0.0496 1
O O14 8 0.1026 0.2396 0.5892 1
O O15 8 0.1419 0.0777 0.1250 1
O O16 8 0.1915 0.3959 0.1716 1
O O17 8 0.2277 0.4650 0.2781 1
O O18 8 0.2334 0.3552 0.6973 1
] | 1.925 | 0.0 | 0.4467 | 0.0 |
MP | CsNa2H3(SO4)3 | data_[Cs4Na8H12S12O48]
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
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [10.7162]
_cell_length_b [10.7162]
_cell_length_c [10.7162]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [CsNa2H3(SO4)3]
_chemical_formula_sum '[Cs4 Na8 H12 S12 O48]'
_cell_volume [1230.6215]
_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 0.0520 0.9480 0.4480 1
Na Na1 4 0.0993 0.0993 0.0993 1
Na Na2 4 0.1724 0.3276 0.6724 1
H H3 12 0.0013 0.6410 0.6723 1
S S4 12 0.0155 0.2869 0.3782 1
O O5 12 0.0158 0.2030 0.2713 1
O O6 12 0.0215 0.8996 0.7514 1
O O7 12 0.0292 0.4197 0.3423 1
O O8 12 0.0698 0.1247 0.7689 1
] | 5.365 | 0.0 | 0.6908 | 0.0 |
MP | LiZn4Fe13O24 | data_[Li2Zn8Fe26O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zn 1.6500 1.3500 0.8800
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.4962]
_cell_length_b [6.0579]
_cell_length_c [14.8143]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2972]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [LiZn4Fe13O24]
_chemical_formula_sum '[Li2 Zn8 Fe26 O48]'
_cell_volume [941.9484]
_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 0.4993 0.5000 0.2500 1
Zn Zn1 2 0.0004 0.0000 0.6242 1
Zn Zn2 2 0.1661 0.0000 0.7921 1
Zn Zn3 2 0.3318 0.0000 0.9588 1
Zn Zn4 2 0.3363 0.5000 0.4564 1
Fe Fe5 4 0.0833 0.2452 0.4577 1
Fe Fe6 4 0.2484 0.2533 0.1270 1
Fe Fe7 4 0.4162 0.2506 0.7918 1
Fe Fe8 2 0.0021 0.5000 0.1265 1
Fe Fe9 2 0.1618 0.5000 0.6666 1
Fe Fe10 2 0.1663 0.5000 0.2876 1
Fe Fe11 2 0.1693 0.5000 0.9125 1
Fe Fe12 2 0.3306 0.0000 0.3339 1
Fe Fe13 2 0.3392 0.0000 0.5830 1
Fe Fe14 2 0.4987 0.5000 0.0043 1
O O15 4 0.0747 0.2437 0.7129 1
O O16 4 0.0909 0.2736 0.2021 1
O O17 4 0.2415 0.2608 0.3736 1
O O18 4 0.2581 0.2430 0.8721 1
O O19 4 0.4116 0.2398 0.0485 1
O O20 4 0.4257 0.2537 0.5384 1
O O21 2 0.0068 0.0000 0.3886 1
O O22 2 0.0092 0.5000 0.3760 1
O O23 2 0.1640 0.5000 0.5345 1
O O24 2 0.1651 0.0000 0.5365 1
O O25 2 0.1665 0.5000 0.0453 1
O O26 2 0.1731 0.0000 0.0479 1
O O27 2 0.3165 0.5000 0.2034 1
O O28 2 0.3327 0.0000 0.2010 1
O O29 2 0.3377 0.5000 0.7147 1
O O30 2 0.3382 0.0000 0.7158 1
O O31 2 0.4931 0.0000 0.8701 1
O O32 2 0.4943 0.5000 0.8718 1
] | 1.459 | 0.084 | 0.388 | 0.0813 |
MP | Li2Fe2Si2O7 | data_[Li2Fe2Si2O7]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3656]
_cell_length_b [5.3674]
_cell_length_c [8.1567]
_cell_angle_alpha [88.8043]
_cell_angle_beta [88.2538]
_cell_angle_gamma [60.0207]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2Fe2Si2O7]
_chemical_formula_sum '[Li2 Fe2 Si2 O7]'
_cell_volume [203.3780]
_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 0.3377 0.3354 0.2281 1
Fe Fe1 2 0.3293 0.3320 0.7725 1
Si Si2 2 0.0021 0.0009 0.2992 1
O O3 2 0.0083 0.2896 0.2331 1
O O4 2 0.2895 0.9945 0.7615 1
O O5 2 0.2919 0.7087 0.2342 1
O O6 1 0.0000 0.0000 0.5000 1
] | 3.48 | 0.091 | 0.5838 | 0.0864 |
MP | B3H52C16(NO)12 | data_[B6H104C32N24O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmm2]
_cell_length_a [15.0245]
_cell_length_b [15.3698]
_cell_length_c [10.6861]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [B3H52C16(NO)12]
_chemical_formula_sum '[B6 H104 C32 N24 O24]'
_cell_volume [2467.6784]
_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
[
B B0 4 0.2500 0.2500 0.5034 1
B B1 2 0.0000 0.5000 0.0001 1
H H2 8 0.0594 0.3269 0.9754 1
H H3 8 0.0597 0.2862 0.5015 1
H H4 8 0.0764 0.4185 0.7730 1
H H5 8 0.0802 0.4286 0.2290 1
H H6 8 0.0901 0.2016 0.2919 1
H H7 8 0.1230 0.1461 0.6127 1
H H8 8 0.1365 0.3624 0.6533 1
H H9 8 0.1465 0.1196 0.3830 1
H H10 8 0.1736 0.4417 0.0250 1
H H11 8 0.1791 0.2036 0.7344 1
H H12 8 0.2016 0.0898 0.7084 1
H H13 8 0.2068 0.1812 0.2702 1
H H14 4 0.0000 0.2923 0.1115 1
H H15 4 0.2103 0.5000 0.8891 1
C C16 8 0.1526 0.1848 0.3399 1
C C17 8 0.1871 0.1521 0.6629 1
C C18 4 0.0000 0.3392 0.0339 1
C C19 4 0.0000 0.3513 0.6468 1
C C20 4 0.1465 0.5000 0.3530 1
C C21 4 0.1623 0.5000 0.9667 1
N N22 8 0.0772 0.3759 0.6992 1
N N23 8 0.1279 0.4222 0.3004 1
N N24 4 0.0000 0.3010 0.5451 1
N N25 4 0.1996 0.5000 0.4573 1
O O26 8 0.1672 0.2502 0.4308 1
O O27 8 0.2410 0.3291 0.5815 1
O O28 4 0.0000 0.4245 0.0867 1
O O29 4 0.0760 0.5000 0.9119 1
] | 0.001 | 0.329 | 0.0017 | 0.2227 |
MP | Ca6Sc(CoO4)3 | data_[Ca18Sc3Co9O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sc 1.3600 1.6000 0.8850
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [9.3390]
_cell_length_b [9.3390]
_cell_length_c [10.6239]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [Ca6Sc(CoO4)3]
_chemical_formula_sum '[Ca18 Sc3 Co9 O36]'
_cell_volume [802.4405]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 9 0.0000 0.3680 0.0000 1
Ca Ca1 9 0.0000 0.6346 0.5000 1
Sc Sc2 3 0.0000 0.0000 0.0000 1
Co Co3 6 0.0000 0.0000 0.2509 1
Co Co4 3 0.0000 0.0000 0.5000 1
O O5 18 0.0233 0.8446 0.6323 1
O O6 18 0.0246 0.1820 0.1353 1
] | 0.935 | 0.025 | 0.3028 | 0.0315 |
MP | TeS2N3Cl5 | data_[Te8S16N24Cl40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [16.2525]
_cell_length_b [7.2664]
_cell_length_c [19.8590]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.0849]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TeS2N3Cl5]
_chemical_formula_sum '[Te8 S16 N24 Cl40]'
_cell_volume [2301.5173]
_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
[
Te Te0 4 0.0447 0.5583 0.4059 1
Te Te1 4 0.4655 0.5715 0.6493 1
S S2 4 0.1305 0.5976 0.1539 1
S S3 4 0.1688 0.5092 0.0684 1
S S4 4 0.3186 0.6381 0.8248 1
S S5 4 0.3397 0.6804 0.9279 1
N N6 4 0.2098 0.5063 0.2057 1
N N7 4 0.2525 0.0910 0.6106 1
N N8 4 0.2644 0.1165 0.3904 1
N N9 4 0.2653 0.0825 0.6779 1
N N10 4 0.2718 0.0589 0.3294 1
N N11 4 0.2963 0.0133 0.4433 1
Cl Cl12 4 0.0030 0.2382 0.4733 1
Cl Cl13 4 0.0771 0.1345 0.8181 1
Cl Cl14 4 0.0796 0.6570 0.8535 1
Cl Cl15 4 0.1053 0.0801 0.1625 1
Cl Cl16 4 0.1932 0.5373 0.4717 1
Cl Cl17 4 0.3120 0.6017 0.6563 1
Cl Cl18 4 0.3783 0.0341 0.8589 1
Cl Cl19 4 0.4259 0.1047 0.0473 1
Cl Cl20 4 0.4614 0.6360 0.0835 1
Cl Cl21 4 0.4784 0.2453 0.2187 1
] | 0.474 | 0.304 | 0.1979 | 0.2107 |
MP | Ba4P3HF24 | data_[Ba4P3H1F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.8035]
_cell_length_b [9.3034]
_cell_length_c [11.8762]
_cell_angle_alpha [67.5178]
_cell_angle_beta [85.0051]
_cell_angle_gamma [78.9593]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ba4P3HF24]
_chemical_formula_sum '[Ba4 P3 H1 F24]'
_cell_volume [481.2572]
_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 0.2653 0.1969 0.2065 1
Ba Ba1 2 0.3822 0.4422 0.7542 1
P P2 2 0.1656 0.2197 0.5539 1
P P3 1 0.0000 0.0000 0.0000 1
H H4 1 0.5000 0.5000 0.0000 1
F F5 2 0.0076 0.7221 0.3404 1
F F6 2 0.0456 0.0544 0.6116 1
F F7 2 0.1054 0.6993 0.5356 1
F F8 2 0.1204 0.1670 0.9554 1
F F9 2 0.1535 0.4792 0.2170 1
F F10 2 0.1952 0.9523 0.8955 1
F F11 2 0.2600 0.9154 0.0972 1
F F12 2 0.2683 0.7140 0.7764 1
F F13 2 0.2918 0.3863 0.4987 1
F F14 2 0.3438 0.1644 0.4497 1
F F15 2 0.4056 0.4007 0.9894 1
F F16 2 0.4399 0.1398 0.6456 1
] | 6.034 | 0.0 | 0.7205 | 0.0 |
MP | Sb2O5 | data_[Sb8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.8627]
_cell_length_b [4.8909]
_cell_length_c [5.5196]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.5564]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sb2O5]
_chemical_formula_sum '[Sb8 O20]'
_cell_volume [337.5616]
_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 8 0.1381 0.2389 0.2825 1
O O1 8 0.1019 0.0875 0.9504 1
O O2 8 0.2025 0.4205 0.6231 1
O O3 4 0.0000 0.4197 0.2500 1
] | 0.506 | 0.0 | 0.2067 | 0.0 |
MP | Rb3H5Pd | data_[Rb6H10Pd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
H 2.2000 0.2500 0.0000
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [7.8287]
_cell_length_b [7.8287]
_cell_length_c [6.1097]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Rb3H5Pd]
_chemical_formula_sum '[Rb6 H10 Pd2]'
_cell_volume [374.4576]
_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 4 0.1838 0.6838 0.5000 1
Rb Rb1 2 0.0000 0.0000 0.0000 1
H H2 8 0.1090 0.3910 0.1883 1
H H3 2 0.0000 0.0000 0.5000 1
Pd Pd4 2 0.0000 0.5000 0.0000 1
] | 2.606 | 0.008 | 0.5152 | 0.0128 |
MP | NaFeCSO7 | data_[Na2Fe2C2S2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.3038]
_cell_length_b [6.5924]
_cell_length_c [9.1262]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8979]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [NaFeCSO7]
_chemical_formula_sum '[Na2 Fe2 C2 S2 O14]'
_cell_volume [318.9237]
_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 0.2340 0.5110 0.7842 1
Fe Fe1 2 0.2208 0.7308 0.3407 1
C C2 2 0.2752 0.7606 0.0779 1
S S3 2 0.2743 0.2442 0.4324 1
O O4 2 0.0523 0.7583 0.1410 1
O O5 2 0.1381 0.2581 0.5726 1
O O6 2 0.1939 0.0628 0.3475 1
O O7 2 0.2178 0.4242 0.3397 1
O O8 2 0.3081 0.7545 0.9446 1
O O9 2 0.4474 0.7326 0.5318 1
O O10 2 0.4620 0.7650 0.1808 1
] | 1.776 | 0.053 | 0.4292 | 0.0569 |
MP | Rb2PtC4(IN2)2 | data_[Rb4Pt2C8I4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Pt 2.2800 1.3500 0.8050
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6329]
_cell_length_b [9.7331]
_cell_length_c [9.4027]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2351]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb2PtC4(IN2)2]
_chemical_formula_sum '[Rb4 Pt2 C8 I4 N8]'
_cell_volume [667.1845]
_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 4 0.4763 0.2171 0.6174 1
Pt Pt1 2 0.0000 0.0000 0.0000 1
C C2 4 0.1887 0.0389 0.1968 1
C C3 4 0.1951 0.0321 0.8982 1
I I4 4 0.0888 0.7274 0.0288 1
N N5 4 0.3033 0.0627 0.3081 1
N N6 4 0.3123 0.0526 0.8437 1
] | 1.419 | 0.2 | 0.3823 | 0.156 |
MP | BaSnN2 | data_[Ba8Sn8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sn 1.9600 1.4500 0.8300
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [6.2468]
_cell_length_b [13.0964]
_cell_length_c [7.9485]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [BaSnN2]
_chemical_formula_sum '[Ba8 Sn8 N16]'
_cell_volume [650.2775]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.0000 0.1782 0.5840 1
Sn Sn1 8 0.0000 0.0638 0.1515 1
N N2 8 0.0000 0.0961 0.8881 1
N N3 8 0.2500 0.1500 0.2500 1
] | 0.775 | 0.179 | 0.2707 | 0.1438 |
MP | K3BiTe3 | data_[K12Bi4Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Bi 2.0200 1.6000 1.0350
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [10.5387]
_cell_length_b [10.5387]
_cell_length_c [10.5387]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [K3BiTe3]
_chemical_formula_sum '[K12 Bi4 Te12]'
_cell_volume [1170.4709]
_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 0.0750 0.9251 0.4250 1
K K1 4 0.1740 0.6740 0.8260 1
K K2 4 0.1827 0.3173 0.6827 1
Bi Bi3 4 0.0350 0.0350 0.0350 1
Te Te4 12 0.0000 0.2729 0.3827 1
] | 1.228 | 0.0 | 0.3535 | 0.0 |
MP | Ba3Y2O6 | data_[Ba6Y4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.4149]
_cell_length_b [4.4149]
_cell_length_c [21.8180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ba3Y2O6]
_chemical_formula_sum '[Ba6 Y4 O12]'
_cell_volume [425.2571]
_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 0.0000 0.0000 0.3169 1
Ba Ba1 2 0.0000 0.0000 0.5000 1
Y Y2 4 0.0000 0.0000 0.1017 1
O O3 8 0.0000 0.5000 0.0828 1
O O4 4 0.0000 0.0000 0.1994 1
] | 2.213 | 0.035 | 0.4777 | 0.0411 |
MP | YCu(WO4)2 | data_[Y1Cu1W2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Cu 1.9000 1.3500 0.8200
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1498]
_cell_length_b [6.0598]
_cell_length_c [6.1836]
_cell_angle_alpha [108.6482]
_cell_angle_beta [91.8492]
_cell_angle_gamma [113.8627]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [YCu(WO4)2]
_chemical_formula_sum '[Y1 Cu1 W2 O8]'
_cell_volume [164.2748]
_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
[
Y Y0 1 0.0000 0.5000 0.0000 1
Cu Cu1 1 0.5000 0.5000 0.5000 1
W W2 2 0.2494 0.9868 0.6645 1
O O3 2 0.0217 0.7557 0.7860 1
O O4 2 0.0273 0.1924 0.6695 1
O O5 2 0.4626 0.7967 0.5255 1
O O6 2 0.4844 0.7621 0.0814 1
] | 1.497 | 0.033 | 0.3932 | 0.0392 |
MP | LiVP3HO10 | data_[Li2V2P6H2O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [8.6969]
_cell_length_b [4.9874]
_cell_length_c [11.8264]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.1625]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [LiVP3HO10]
_chemical_formula_sum '[Li2 V2 P6 H2 O20]'
_cell_volume [414.1424]
_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 0.5000 0.3960 0.2500 1
V V1 2 0.0000 0.5000 0.0000 1
P P2 4 0.2654 0.0080 0.5305 1
P P3 2 0.0000 0.2380 0.7500 1
H H4 2 0.5000 0.0000 0.0000 1
O O5 4 0.0855 0.4040 0.6926 1
O O6 4 0.1507 0.0321 0.8629 1
O O7 4 0.1890 0.1817 0.0873 1
O O8 4 0.2430 0.3052 0.5505 1
O O9 4 0.4713 0.0642 0.0865 1
] | 2.246 | 0.042 | 0.4811 | 0.0474 |
MP | BaNa6O4 | data_[Ba8Na48O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [11.5206]
_cell_length_b [11.5206]
_cell_length_c [11.5206]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [BaNa6O4]
_chemical_formula_sum '[Ba8 Na48 O32]'
_cell_volume [1529.0810]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.1256 0.1256 0.1256 1
Na Na1 24 0.0962 0.3763 0.6237 1
Na Na2 24 0.1262 0.1262 0.6532 1
O O3 24 0.0157 0.7392 0.7392 1
O O4 6 0.0000 0.0000 0.5000 1
O O5 2 0.0000 0.0000 0.0000 1
] | 1.648 | 0.03 | 0.4133 | 0.0364 |
MP | NaGa3Te5 | data_[Na12Ga36Te60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ga 1.8100 1.3000 0.7600
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [14.9530]
_cell_length_b [14.9530]
_cell_length_c [18.0773]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [NaGa3Te5]
_chemical_formula_sum '[Na12 Ga36 Te60]'
_cell_volume [3500.4182]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 9 0.0000 0.7436 0.0000 1
Na Na1 3 0.0000 0.0000 0.5000 1
Ga Ga2 18 0.0048 0.4137 0.2481 1
Ga Ga3 18 0.0752 0.1898 0.7634 1
Te Te4 18 0.0344 0.4653 0.8957 1
Te Te5 18 0.0644 0.8727 0.6225 1
Te Te6 9 0.0000 0.1735 0.0000 1
Te Te7 9 0.0000 0.5772 0.5000 1
Te Te8 6 0.0000 0.0000 0.1725 1
] | 1.208 | 0.0 | 0.3503 | 0.0 |
MP | Na3SbH18S4O9 | data_[Na12Sb4H72S16O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sb 2.0500 1.4500 0.8300
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [12.0149]
_cell_length_b [12.0149]
_cell_length_c [12.0149]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Na3SbH18S4O9]
_chemical_formula_sum '[Na12 Sb4 H72 S16 O36]'
_cell_volume [1734.4366]
_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 0.0497 0.5497 0.9503 1
Na Na1 4 0.1051 0.8949 0.3949 1
Na Na2 4 0.2080 0.7080 0.7920 1
Sb Sb3 4 0.0377 0.0377 0.0377 1
H H4 12 0.0208 0.2999 0.9175 1
H H5 12 0.0222 0.2554 0.6599 1
H H6 12 0.0417 0.1729 0.7602 1
H H7 12 0.0466 0.2209 0.2740 1
H H8 12 0.0577 0.3044 0.3737 1
H H9 12 0.0770 0.8684 0.6403 1
S S10 12 0.0788 0.6461 0.3461 1
S S11 4 0.0761 0.4239 0.5761 1
O O12 12 0.0062 0.6866 0.8054 1
O O13 12 0.0277 0.8656 0.5740 1
O O14 12 0.0999 0.2496 0.3304 1
] | 2.22 | 0.008 | 0.4785 | 0.0128 |
MP | Ba2CoSi2O7 | data_[Ba4Co2Si4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-42_1m]
_cell_length_a [8.3192]
_cell_length_b [8.3192]
_cell_length_c [5.4856]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [113]
_chemical_formula_structural [Ba2CoSi2O7]
_chemical_formula_sum '[Ba4 Co2 Si4 O14]'
_cell_volume [379.6498]
_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 0.1658 0.6658 0.0093 1
Co Co1 2 0.0000 0.0000 0.5000 1
Si Si2 4 0.1363 0.3637 0.5414 1
O O3 8 0.0781 0.1958 0.6768 1
O O4 4 0.1391 0.3609 0.2464 1
O O5 2 0.0000 0.5000 0.6389 1
] | 3.138 | 0.0 | 0.5589 | 0.0 |
MP | BaTl2O4 | data_[Ba4Tl8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Tl 1.6200 1.9000 1.3325
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.4927]
_cell_length_b [3.5312]
_cell_length_c [12.2119]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaTl2O4]
_chemical_formula_sum '[Ba4 Tl8 O16]'
_cell_volume [452.4768]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.2452 0.7500 0.3480 1
Tl Tl1 4 0.0742 0.7500 0.1083 1
Tl Tl2 4 0.0785 0.7500 0.6074 1
O O3 4 0.0218 0.2500 0.7184 1
O O4 4 0.0772 0.7500 0.9256 1
O O5 4 0.1203 0.2500 0.4823 1
O O6 4 0.2073 0.2500 0.1671 1
] | 0.82 | 0.0 | 0.2801 | 0.0 |
MP | RbPbIO6 | data_[Rb2Pb2I2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Pb 2.3300 1.8000 1.1225
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_322]
_cell_length_a [5.5596]
_cell_length_b [5.5596]
_cell_length_c [12.4327]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [182]
_chemical_formula_structural [RbPbIO6]
_chemical_formula_sum '[Rb2 Pb2 I2 O12]'
_cell_volume [332.8041]
_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 0.0000 0.0000 1
Pb Pb1 2 0.3333 0.6667 0.7500 1
I I2 2 0.3333 0.6667 0.2500 1
O O3 12 0.0396 0.4029 0.3411 1
] | 1.375 | 0.0 | 0.3759 | 0.0 |
MP | NaTbP2H2CO7 | data_[Na4Tb4P8H8C4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Tb 1.1000 1.7500 0.9815
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7325]
_cell_length_b [15.1956]
_cell_length_c [6.6381]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5336]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaTbP2H2CO7]
_chemical_formula_sum '[Na4 Tb4 P8 H8 C4 O28]'
_cell_volume [678.8619]
_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 0.2032 0.0281 0.1392 1
Tb Tb1 4 0.3266 0.6023 0.0963 1
P P2 4 0.1811 0.0924 0.6321 1
P P3 4 0.4687 0.6611 0.6019 1
H H4 4 0.1779 0.2007 0.8923 1
H H5 4 0.3021 0.2387 0.6789 1
C C6 4 0.2868 0.1818 0.7790 1
O O7 4 0.0064 0.6264 0.9791 1
O O8 4 0.0876 0.6600 0.3285 1
O O9 4 0.1390 0.0152 0.7788 1
O O10 4 0.3335 0.0577 0.4788 1
O O11 4 0.3495 0.6039 0.7461 1
O O12 4 0.3763 0.7477 0.0650 1
O O13 4 0.4947 0.1123 0.0979 1
] | 0.436 | 0.418 | 0.1872 | 0.2625 |
MP | LiCrPO4 | data_[Li2Cr2P2O8]
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 [Pm]
_cell_length_a [4.9767]
_cell_length_b [6.4696]
_cell_length_c [5.2999]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.8152]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [LiCrPO4]
_chemical_formula_sum '[Li2 Cr2 P2 O8]'
_cell_volume [152.2929]
_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 0.3114 0.5000 0.6618 1
Cr Cr1 2 0.9957 0.2552 0.9983 1
P P2 2 0.3073 0.0000 0.6186 1
O O3 4 0.2197 0.1969 0.7239 1
O O4 2 0.1094 0.0000 0.2789 1
O O5 2 0.6535 0.0000 0.7116 1
] | 2.047 | 0.092 | 0.4603 | 0.0871 |
MP | ScInO6 | data_[Sc4In4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.1667]
_cell_length_b [7.2625]
_cell_length_c [7.2847]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.0343]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ScInO6]
_chemical_formula_sum '[Sc4 In4 O24]'
_cell_volume [386.6920]
_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
[
Sc Sc0 4 0.2500 0.2500 0.0000 1
In In1 4 0.2500 0.2500 0.5000 1
O O2 8 0.0102 0.1011 0.6921 1
O O3 8 0.0996 0.3181 0.0948 1
O O4 4 0.1656 0.5000 0.5742 1
O O5 4 0.1925 0.5000 0.7992 1
] | 0.95 | 0.623 | 0.3056 | 0.3409 |
MP | Ti(Bi3O5)4 | data_[Ti2Bi24O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I23]
_cell_length_a [10.3195]
_cell_length_b [10.3195]
_cell_length_c [10.3195]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [197]
_chemical_formula_structural [Ti(Bi3O5)4]
_chemical_formula_sum '[Ti2 Bi24 O40]'
_cell_volume [1098.9533]
_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 0.0000 0.0000 0.0000 1
Bi Bi1 24 0.0148 0.3186 0.8223 1
O O2 24 0.0111 0.2500 0.3690 1
O O3 8 0.1033 0.1033 0.1033 1
O O4 8 0.1933 0.1933 0.8067 1
] | 2.313 | 0.007 | 0.4878 | 0.0115 |
MP | Na2TiF6 | data_[Na6Ti3F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P321]
_cell_length_a [9.3229]
_cell_length_b [9.3229]
_cell_length_c [5.2377]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [150]
_chemical_formula_structural [Na2TiF6]
_chemical_formula_sum '[Na6 Ti3 F18]'
_cell_volume [394.2548]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 3 0.0000 0.2895 0.5000 1
Na Na1 3 0.0000 0.6244 0.0000 1
Ti Ti2 2 0.3333 0.6667 0.4939 1
Ti Ti3 1 0.0000 0.0000 0.0000 1
F F4 6 0.0857 0.8929 0.2060 1
F F5 6 0.1418 0.5462 0.2873 1
F F6 6 0.2207 0.7466 0.6992 1
] | 4.181 | 0.0 | 0.6287 | 0.0 |
MP | Bi25O38 | data_[Bi25O38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.9909]
_cell_length_b [9.0800]
_cell_length_c [14.7138]
_cell_angle_alpha [90.5310]
_cell_angle_beta [90.0274]
_cell_angle_gamma [109.5758]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Bi25O38]
_chemical_formula_sum '[Bi25 O38]'
_cell_volume [1131.7152]
_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
[
Bi Bi0 1 0.0615 0.9095 0.2563 1
Bi Bi1 1 0.0965 0.2662 0.4021 1
Bi Bi2 1 0.1620 0.4817 0.6747 1
Bi Bi3 1 0.2084 0.3875 0.9193 1
Bi Bi4 1 0.2505 0.7715 0.0620 1
Bi Bi5 1 0.2590 0.1013 0.5969 1
Bi Bi6 1 0.2675 0.7574 0.4318 1
Bi Bi7 1 0.3296 0.0249 0.8513 1
Bi Bi8 1 0.4154 0.5533 0.2422 1
Bi Bi9 1 0.4385 0.2358 0.0840 1
Bi Bi10 1 0.4694 0.1722 0.3361 1
Bi Bi11 1 0.4998 0.5027 0.5035 1
Bi Bi12 1 0.5142 0.8608 0.6595 1
Bi Bi13 1 0.5579 0.4162 0.7454 1
Bi Bi14 1 0.5709 0.7519 0.9016 1
Bi Bi15 1 0.6603 0.9672 0.1749 1
Bi Bi16 1 0.7261 0.9176 0.4226 1
Bi Bi17 1 0.7638 0.2740 0.9203 1
Bi Bi18 1 0.7699 0.2591 0.5761 1
Bi Bi19 1 0.7843 0.6231 0.0875 1
Bi Bi20 1 0.8355 0.5116 0.3513 1
Bi Bi21 1 0.9194 0.7237 0.5886 1
Bi Bi22 1 0.9276 0.0529 0.7655 1
Bi Bi23 1 0.9800 0.6815 0.8483 1
Bi Bi24 1 0.9997 0.3552 0.1558 1
O O25 1 0.0027 0.7377 0.0017 1
O O26 1 0.0070 0.2691 0.6206 1
O O27 1 0.0501 0.4332 0.3174 1
O O28 1 0.0617 0.4212 0.8137 1
O O29 1 0.0719 0.9505 0.6927 1
O O30 1 0.1330 0.1347 0.8689 1
O O31 1 0.1824 0.8048 0.5584 1
O O32 1 0.2415 0.4706 0.1297 1
O O33 1 0.2580 0.9962 0.3752 1
O O34 1 0.2614 0.5076 0.4955 1
O O35 1 0.3030 0.6818 0.9373 1
O O36 1 0.3119 0.3122 0.3115 1
O O37 1 0.3201 0.3209 0.6828 1
O O38 1 0.3722 0.0024 0.9998 1
O O39 1 0.4355 0.0762 0.1891 1
O O40 1 0.4401 0.0695 0.6789 1
O O41 1 0.4495 0.5639 0.8107 1
O O42 1 0.4890 0.2617 0.4969 1
O O43 1 0.4953 0.2534 0.8727 1
O O44 1 0.5009 0.7583 0.1222 1
O O45 1 0.5012 0.8678 0.4988 1
O O46 1 0.5560 0.9339 0.8184 1
O O47 1 0.5682 0.4457 0.1833 1
O O48 1 0.5759 0.9298 0.3120 1
O O49 1 0.6219 0.6158 0.6261 1
O O50 1 0.6226 0.6188 0.3836 1
O O51 1 0.6848 0.2859 0.0562 1
O O52 1 0.7474 0.0029 0.6293 1
O O53 1 0.7631 0.5019 0.8834 1
O O54 1 0.8021 0.1791 0.4435 1
O O55 1 0.8158 0.8120 0.8204 1
O O56 1 0.8196 0.8167 0.1854 1
O O57 1 0.8693 0.5041 0.4994 1
O O58 1 0.9413 0.5639 0.1782 1
O O59 1 0.9423 0.5728 0.6910 1
O O60 1 0.9557 0.0695 0.3068 1
O O61 1 0.9873 0.7482 0.3667 1
O O62 1 0.9924 0.3621 0.0003 1
] | 0.441 | 0.042 | 0.1886 | 0.0474 |
MP | ZrI2 | data_[Zr4I8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.9266]
_cell_length_b [3.7753]
_cell_length_c [16.3250]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.1610]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ZrI2]
_chemical_formula_sum '[Zr4 I8]'
_cell_volume [425.1741]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 2 0.1878 0.7500 0.5033 1
Zr Zr1 2 0.3134 0.2500 0.0032 1
I I2 2 0.0587 0.7500 0.8994 1
I I3 2 0.1096 0.2500 0.6357 1
I I4 2 0.3982 0.2500 0.3993 1
I I5 2 0.4475 0.7500 0.1356 1
] | 0.316 | 0.0 | 0.1501 | 0.0 |
MP | Ca3(CoO3)2 | data_[Ca6Co4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.3499]
_cell_length_b [6.3719]
_cell_length_c [6.4014]
_cell_angle_alpha [92.0926]
_cell_angle_beta [91.8935]
_cell_angle_gamma [92.2379]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca3(CoO3)2]
_chemical_formula_sum '[Ca6 Co4 O12]'
_cell_volume [258.4791]
_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 0.1155 0.3843 0.7440 1
Ca Ca1 2 0.2473 0.8848 0.6148 1
Ca Ca2 2 0.3825 0.7484 0.1183 1
Co Co3 2 0.2562 0.2483 0.2468 1
Co Co4 1 0.0000 0.0000 0.0000 1
Co Co5 1 0.5000 0.5000 0.5000 1
O O6 2 0.0429 0.7149 0.9150 1
O O7 2 0.0870 0.9509 0.2928 1
O O8 2 0.2161 0.5447 0.4202 1
O O9 2 0.2875 0.0830 0.9547 1
O O10 2 0.4168 0.2158 0.5446 1
O O11 2 0.4559 0.5810 0.7851 1
] | 0.92 | 0.019 | 0.2999 | 0.0254 |
MP | K2CdGeO4 | data_[K16Cd8Ge8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cd 1.6900 1.5500 1.0900
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [11.7330]
_cell_length_b [5.8606]
_cell_length_c [16.4199]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [K2CdGeO4]
_chemical_formula_sum '[K16 Cd8 Ge8 O32]'
_cell_volume [1129.0688]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0046 0.0143 0.7577 1
K K1 4 0.0062 0.5143 0.3744 1
K K2 4 0.2262 0.0300 0.1289 1
K K3 4 0.2323 0.5334 0.9992 1
Cd Cd4 4 0.0189 0.0181 0.5043 1
Cd Cd5 4 0.2388 0.5161 0.2512 1
Ge Ge6 4 0.0124 0.5231 0.6250 1
Ge Ge7 4 0.2290 0.0080 0.8812 1
O O8 4 0.0143 0.7758 0.1155 1
O O9 4 0.0231 0.3420 0.0306 1
O O10 4 0.0741 0.3739 0.2069 1
O O11 4 0.1036 0.8578 0.9112 1
O O12 4 0.1583 0.5979 0.6439 1
O O13 4 0.1799 0.2449 0.8225 1
O O14 4 0.1842 0.8146 0.3243 1
O O15 4 0.1948 0.1054 0.4686 1
] | 2.312 | 0.0 | 0.4877 | 0.0 |
MP | K2HS2NO6 | data_[K8H4S8N4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.7431]
_cell_length_b [7.7323]
_cell_length_c [7.2782]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0267]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K2HS2NO6]
_chemical_formula_sum '[K8 H4 S8 N4 O24]'
_cell_volume [717.1451]
_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 0.1544 0.1366 0.8584 1
H H1 4 0.0000 0.4528 0.7500 1
S S2 8 0.0997 0.3221 0.3623 1
N N3 4 0.0000 0.4156 0.2500 1
O O4 8 0.0572 0.2305 0.5231 1
O O5 8 0.1477 0.2000 0.2321 1
O O6 8 0.1665 0.4697 0.4077 1
] | 5.064 | 0.042 | 0.6763 | 0.0474 |
MP | LiSbF4 | data_[Li4Sb4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sb 2.0500 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [7.0201]
_cell_length_b [7.0201]
_cell_length_c [7.0201]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [LiSbF4]
_chemical_formula_sum '[Li4 Sb4 F16]'
_cell_volume [345.9661]
_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 0.1685 0.8315 0.3315 1
Sb Sb1 4 0.1551 0.6551 0.8449 1
F F2 12 0.0680 0.3717 0.2866 1
F F3 4 0.1761 0.3239 0.6761 1
] | 5.135 | 0.001 | 0.6798 | 0.0024 |
MP | Gd2HfO5 | data_[Gd8Hf4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Hf 1.3000 1.5500 0.8500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.1479]
_cell_length_b [11.4218]
_cell_length_c [10.9726]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Gd2HfO5]
_chemical_formula_sum '[Gd8 Hf4 O20]'
_cell_volume [519.8384]
_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
[
Gd Gd0 8 0.0000 0.1387 0.0674 1
Hf Hf1 4 0.0000 0.1767 0.7500 1
O O2 8 0.0000 0.0501 0.6199 1
O O3 8 0.0000 0.2898 0.5907 1
O O4 4 0.0000 0.2697 0.2500 1
] | 3.202 | 0.029 | 0.5638 | 0.0354 |
MP | LiV2O3F | data_[Li4V8O12F4]
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 [Pna2_1]
_cell_length_a [10.2275]
_cell_length_b [4.9505]
_cell_length_c [5.9286]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [LiV2O3F]
_chemical_formula_sum '[Li4 V8 O12 F4]'
_cell_volume [300.1694]
_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 0.0904 0.5425 0.2540 1
V V1 4 0.0148 0.9844 0.5101 1
V V2 4 0.2273 0.4875 0.7379 1
O O3 4 0.0735 0.2466 0.7522 1
O O4 4 0.0961 0.1731 0.2508 1
O O5 4 0.1730 0.7456 0.4952 1
F F6 4 0.1615 0.7426 0.9995 1
] | 1.086 | 0.105 | 0.3301 | 0.0964 |
MP | Er2CuSb3 | data_[Er2Cu1Sb3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Cu 1.9000 1.3500 0.8200
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [11.0009]
_cell_length_b [11.0009]
_cell_length_c [39.7940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Er2CuSb3]
_chemical_formula_sum '[Er2 Cu1 Sb3]'
_cell_volume [4815.8681]
_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
[
Er Er0 2 0.5000 0.5000 0.2429 1
Cu Cu1 1 0.5000 0.5000 0.5000 1
Sb Sb2 2 0.5000 0.5000 0.3088 1
Sb Sb3 1 0.5000 0.5000 0.0000 1
] | 0.112 | 3.212 | 0.0702 | 0.8142 |
MP | K2RbErV2O8 | data_[K2Rb1Er1V2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
Er 1.2400 1.7500 1.0300
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.9993]
_cell_length_b [5.9993]
_cell_length_c [7.8237]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [K2RbErV2O8]
_chemical_formula_sum '[K2 Rb1 Er1 V2 O8]'
_cell_volume [243.8606]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.3333 0.6667 0.7020 1
Rb Rb1 1 0.0000 0.0000 0.0000 1
Er Er2 1 0.0000 0.0000 0.5000 1
V V3 2 0.3333 0.6667 0.2532 1
O O4 6 0.1733 0.3467 0.3301 1
O O5 2 0.3333 0.6667 0.0381 1
] | 3.389 | 0.0 | 0.5774 | 0.0 |
MP | LiCuS | data_[Li24Cu24S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [12.3801]
_cell_length_b [5.2999]
_cell_length_c [16.1179]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [LiCuS]
_chemical_formula_sum '[Li24 Cu24 S24]'
_cell_volume [1057.5378]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0748 0.3330 0.6627 1
Li Li1 8 0.0779 0.1598 0.3221 1
Li Li2 8 0.0783 0.2693 0.9893 1
Cu Cu3 8 0.2353 0.4031 0.4030 1
Cu Cu4 8 0.2381 0.0313 0.0715 1
Cu Cu5 8 0.2420 0.0953 0.7341 1
S S6 8 0.1182 0.1995 0.1690 1
S S7 8 0.1214 0.2559 0.5049 1
S S8 8 0.1261 0.2956 0.8321 1
] | 1.706 | 0.04 | 0.4206 | 0.0456 |
MP | Ba(TbTe2)2 | data_[Ba4Tb8Te16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Tb 1.1000 1.7500 0.9815
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.8468]
_cell_length_b [4.5033]
_cell_length_c [16.3656]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba(TbTe2)2]
_chemical_formula_sum '[Ba4 Tb8 Te16]'
_cell_volume [1020.4961]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.2388 0.2500 0.6694 1
Tb Tb1 4 0.0599 0.2500 0.8906 1
Tb Tb2 4 0.0806 0.2500 0.4035 1
Te Te3 4 0.0270 0.7500 0.2840 1
Te Te4 4 0.0900 0.2500 0.0767 1
Te Te5 4 0.1279 0.7500 0.5286 1
Te Te6 4 0.2050 0.7500 0.8383 1
] | 1.285 | 0.0 | 0.3624 | 0.0 |
MP | CoH14SeN5O7 | data_[Co4H56Se4N20O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.6102]
_cell_length_b [7.1278]
_cell_length_c [12.8027]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CoH14SeN5O7]
_chemical_formula_sum '[Co4 H56 Se4 N20 O28]'
_cell_volume [1059.4887]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.1968 0.7500 0.4893 1
H H1 8 0.0054 0.6340 0.5820 1
H H2 8 0.1444 0.1330 0.8524 1
H H3 8 0.1706 0.5462 0.0421 1
H H4 8 0.1803 0.1404 0.3267 1
H H5 8 0.1991 0.0868 0.1467 1
H H6 8 0.2026 0.0637 0.6025 1
H H7 4 0.0766 0.2500 0.9438 1
H H8 4 0.0775 0.7500 0.6722 1
Se Se9 4 0.0469 0.7500 0.3153 1
N N10 8 0.2335 0.0292 0.0802 1
N N11 4 0.0455 0.7500 0.8756 1
N N12 4 0.0565 0.7500 0.5942 1
N N13 4 0.1504 0.2500 0.8988 1
O O14 8 0.0317 0.5963 0.8284 1
O O15 8 0.1174 0.5731 0.3898 1
O O16 4 0.0725 0.7500 0.9731 1
O O17 4 0.0894 0.2500 0.6417 1
O O18 4 0.2173 0.2500 0.2940 1
] | 1.925 | 0.253 | 0.4467 | 0.185 |
MP | Li3Cu2P5O16 | data_[Li6Cu4P10O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [5.1034]
_cell_length_b [7.0184]
_cell_length_c [17.5224]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1096]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Li3Cu2P5O16]
_chemical_formula_sum '[Li6 Cu4 P10 O32]'
_cell_volume [627.4949]
_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 0.2682 0.3276 0.5373 1
Li Li1 2 0.5000 0.0244 0.2500 1
Cu Cu2 4 0.2574 0.1696 0.0880 1
P P3 4 0.2187 0.1262 0.9105 1
P P4 4 0.2762 0.4667 0.3763 1
P P5 2 0.0000 0.2471 0.2500 1
O O6 4 0.0709 0.0881 0.5725 1
O O7 4 0.1031 0.3876 0.4368 1
O O8 4 0.1711 0.1342 0.1971 1
O O9 4 0.1994 0.3846 0.2932 1
O O10 4 0.2113 0.3167 0.8555 1
O O11 4 0.3613 0.0188 0.3629 1
O O12 4 0.3733 0.1942 0.9826 1
O O13 4 0.4297 0.4453 0.1103 1
] | 0.301 | 0.038 | 0.1451 | 0.0438 |
MP | KClO3 | data_[K2Cl2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.7512]
_cell_length_b [5.7013]
_cell_length_c [7.2278]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0826]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KClO3]
_chemical_formula_sum '[K2 Cl2 O6]'
_cell_volume [185.0278]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.3581 0.2500 0.7097 1
Cl Cl1 2 0.1197 0.2500 0.1809 1
O O2 4 0.1439 0.0377 0.3094 1
O O3 2 0.3912 0.2500 0.1169 1
] | 5.472 | 0.051 | 0.6958 | 0.0552 |
MP | NaY(C2O5)2 | data_[Na2Y2C8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Y 1.2200 1.8000 1.0400
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.7975]
_cell_length_b [11.8796]
_cell_length_c [6.8183]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.6835]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [NaY(C2O5)2]
_chemical_formula_sum '[Na2 Y2 C8 O20]'
_cell_volume [539.1812]
_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 0.3088 0.2466 0.0131 1
Y Y1 2 0.1705 0.9847 0.3933 1
C C2 2 0.0416 0.5077 0.1031 1
C C3 2 0.1554 0.2752 0.4747 1
C C4 2 0.3672 0.5845 0.7446 1
C C5 2 0.3848 0.7783 0.1586 1
O O6 2 0.0341 0.0955 0.9438 1
O O7 2 0.0971 0.3487 0.5623 1
O O8 2 0.1380 0.4244 0.1293 1
O O9 2 0.1785 0.2031 0.3619 1
O O10 2 0.1928 0.5738 0.6920 1
O O11 2 0.2461 0.9815 0.6754 1
O O12 2 0.2556 0.8401 0.2337 1
O O13 2 0.3347 0.7415 0.9780 1
O O14 2 0.4379 0.2595 0.7335 1
O O15 2 0.4557 0.0819 0.2274 1
] | 2.269 | 0.351 | 0.4834 | 0.2329 |
MP | LiMnF3 | data_[Li6Mn6F18]
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 [P3]
_cell_length_a [5.9376]
_cell_length_b [5.9376]
_cell_length_c [11.6770]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [LiMnF3]
_chemical_formula_sum '[Li6 Mn6 F18]'
_cell_volume [356.5186]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 6 0.0046 0.6677 0.2449 1
Mn Mn1 2 0.0000 0.0000 0.4622 1
Mn Mn2 2 0.3333 0.6667 0.4941 1
Mn Mn3 2 0.6667 0.3333 0.0279 1
F F4 6 0.0192 0.7080 0.0730 1
F F5 6 0.3756 0.0185 0.9195 1
F F6 2 0.0000 0.0000 0.2792 1
F F7 2 0.3333 0.6667 0.2423 1
F F8 2 0.6667 0.3333 0.2112 1
] | 3.888 | 0.032 | 0.6108 | 0.0383 |
MP | Er2Zr2O7 | data_[Er4Zr4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.9375]
_cell_length_b [9.4950]
_cell_length_c [5.6137]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.4172]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Er2Zr2O7]
_chemical_formula_sum '[Er4 Zr4 O14]'
_cell_volume [363.6866]
_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
[
Er Er0 4 0.0000 0.3109 0.5000 1
Zr Zr1 4 0.2438 0.5000 0.1037 1
O O2 8 0.2305 0.1755 0.6961 1
O O3 4 0.0568 0.5000 0.7666 1
O O4 2 0.0000 0.0000 0.0000 1
] | 4.385 | 0.082 | 0.6404 | 0.0798 |
MP | NaCoSO4F | data_[Na4Co4S4O16F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Co 1.8800 1.3500 0.7683
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 [C2/c]
_cell_length_a [6.7679]
_cell_length_b [8.6910]
_cell_length_c [7.2778]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.7091]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaCoSO4F]
_chemical_formula_sum '[Na4 Co4 S4 O16 F4]'
_cell_volume [388.8863]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.3358 0.2500 1
Co Co1 4 0.0000 0.0000 0.0000 1
S S2 4 0.0000 0.3188 0.7500 1
O O3 8 0.1028 0.2208 0.6443 1
O O4 8 0.1662 0.4209 0.9014 1
F F5 4 0.0000 0.0855 0.2500 1
] | 2.137 | 0.0 | 0.4699 | 0.0 |
MP | Li2ZrFe(PO4)3 | data_[Li8Zr4Fe4P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zr 1.3300 1.5500 0.8600
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.8819]
_cell_length_b [10.1008]
_cell_length_c [13.6099]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.5904]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2ZrFe(PO4)3]
_chemical_formula_sum '[Li8 Zr4 Fe4 P12 O48]'
_cell_volume [1169.2586]
_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 0.1228 0.6777 0.2647 1
Li Li1 4 0.1633 0.5993 0.6474 1
Zr Zr2 4 0.4572 0.0368 0.2378 1
Fe Fe3 4 0.2149 0.1224 0.3328 1
P P4 4 0.0539 0.0890 0.7916 1
P P5 4 0.4144 0.6953 0.6114 1
P P6 4 0.4684 0.7443 0.4208 1
O O7 4 0.0289 0.1173 0.8881 1
O O8 4 0.0673 0.2345 0.7500 1
O O9 4 0.1039 0.5221 0.8298 1
O O10 4 0.1871 0.5001 0.3257 1
O O11 4 0.2812 0.6049 0.5783 1
O O12 4 0.2870 0.0706 0.2431 1
O O13 4 0.3071 0.7123 0.8082 1
O O14 4 0.3810 0.6567 0.1104 1
O O15 4 0.4101 0.1438 0.5072 1
O O16 4 0.4408 0.1456 0.7567 1
O O17 4 0.4551 0.6707 0.5195 1
O O18 4 0.4640 0.1347 0.1123 1
] | 2.017 | 0.194 | 0.457 | 0.1526 |
MP | BaP2(HO2)4 | data_[Ba2P4H8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0745]
_cell_length_b [7.4340]
_cell_length_c [8.2778]
_cell_angle_alpha [100.8666]
_cell_angle_beta [100.2326]
_cell_angle_gamma [104.5154]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaP2(HO2)4]
_chemical_formula_sum '[Ba2 P4 H8 O16]'
_cell_volume [402.1482]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.2734 0.2425 0.1283 1
P P1 2 0.2318 0.3167 0.5868 1
P P2 2 0.2688 0.7586 0.1135 1
H H3 2 0.0596 0.6224 0.3216 1
H H4 2 0.2569 0.5336 0.8864 1
H H5 2 0.4092 0.1278 0.7512 1
H H6 1 0.0000 0.5000 0.5000 1
H H7 1 0.5000 0.5000 0.5000 1
O O8 2 0.0446 0.4113 0.6012 1
O O9 2 0.1216 0.8515 0.0345 1
O O10 2 0.1851 0.1896 0.4117 1
O O11 2 0.1880 0.6128 0.2108 1
O O12 2 0.2520 0.2309 0.7407 1
O O13 2 0.3559 0.6429 0.9705 1
O O14 2 0.4142 0.4992 0.6140 1
O O15 2 0.4663 0.9225 0.2143 1
] | 4.849 | 0.052 | 0.6655 | 0.056 |
MP | Li2Cr3(NiO6)2 | data_[Li8Cr12Ni8O48]
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
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [12.5716]
_cell_length_b [9.1029]
_cell_length_c [9.0933]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Li2Cr3(NiO6)2]
_chemical_formula_sum '[Li8 Cr12 Ni8 O48]'
_cell_volume [1040.6090]
_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 0.1871 0.2203 0.2284 1
Cr Cr1 8 0.1435 0.1007 0.8944 1
Cr Cr2 4 0.0000 0.4623 0.2500 1
Ni Ni3 8 0.1190 0.2528 0.5325 1
O O4 8 0.0204 0.1436 0.9328 1
O O5 8 0.0649 0.4357 0.6317 1
O O6 8 0.0887 0.3534 0.3355 1
O O7 8 0.1603 0.0822 0.3932 1
O O8 8 0.1757 0.1668 0.7295 1
O O9 8 0.2228 0.1727 0.0236 1
] | 2.462 | 0.005 | 0.502 | 0.0088 |
MP | Er6Mn(GeS7)2 | data_[Er6Mn1Ge2S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Mn 1.5500 1.4000 0.6483
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [9.8542]
_cell_length_b [9.8542]
_cell_length_c [5.6742]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [Er6Mn(GeS7)2]
_chemical_formula_sum '[Er6 Mn1 Ge2 S14]'
_cell_volume [477.1759]
_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
[
Er Er0 3 0.1244 0.7686 0.2500 1
Er Er1 3 0.3561 0.1247 0.7503 1
Mn Mn2 1 0.0000 0.0000 0.4869 1
Ge Ge3 1 0.3333 0.6667 0.8285 1
Ge Ge4 1 0.6667 0.3333 0.3326 1
S S5 3 0.0923 0.8397 0.7184 1
S S6 3 0.0991 0.5141 0.9976 1
S S7 3 0.2524 0.0892 0.2394 1
S S8 3 0.5145 0.4152 0.5010 1
S S9 1 0.3333 0.6667 0.4453 1
S S10 1 0.6667 0.3333 0.9489 1
] | 1.009 | 0.012 | 0.3165 | 0.0176 |
MP | Zn9(As3O14)2 | data_[Zn9As6O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6327]
_cell_length_b [9.3743]
_cell_length_c [10.3737]
_cell_angle_alpha [71.4529]
_cell_angle_beta [78.4252]
_cell_angle_gamma [75.9780]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Zn9(As3O14)2]
_chemical_formula_sum '[Zn9 As6 O28]'
_cell_volume [587.9072]
_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
[
Zn Zn0 2 0.0431 0.7539 0.3337 1
Zn Zn1 2 0.2074 0.3796 0.9717 1
Zn Zn2 2 0.4385 0.1584 0.2791 1
Zn Zn3 2 0.4700 0.5038 0.2997 1
Zn Zn4 1 0.0000 0.0000 0.5000 1
As As5 2 0.0203 0.3912 0.3066 1
As As6 2 0.2572 0.7218 0.0161 1
As As7 2 0.4961 0.7951 0.4235 1
O O8 2 0.0048 0.0142 0.6810 1
O O9 2 0.0067 0.7558 0.5440 1
O O10 2 0.0901 0.8277 0.1186 1
O O11 2 0.1161 0.5933 0.0059 1
O O12 2 0.1355 0.5238 0.3356 1
O O13 2 0.1953 0.3019 0.1923 1
O O14 2 0.2118 0.5119 0.7539 1
O O15 2 0.2212 0.1749 0.9317 1
O O16 2 0.2717 0.1866 0.6793 1
O O17 2 0.3278 0.8429 0.8620 1
O O18 2 0.3368 0.9764 0.4072 1
O O19 2 0.3714 0.6843 0.3748 1
O O20 2 0.4782 0.6135 0.0928 1
O O21 2 0.4868 0.2782 0.4015 1
] | 0.024 | 0.174 | 0.0212 | 0.1408 |
MP | Na5AlO4 | data_[Na40Al8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.9643]
_cell_length_b [18.0466]
_cell_length_c [10.2815]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Na5AlO4]
_chemical_formula_sum '[Na40 Al8 O32]'
_cell_volume [1106.6523]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0834 0.1393 0.1978 1
Na Na1 8 0.0865 0.5023 0.1624 1
Na Na2 8 0.0889 0.0643 0.9406 1
Na Na3 8 0.1003 0.7491 0.5798 1
Na Na4 8 0.1058 0.6729 0.8262 1
Al Al5 8 0.1774 0.1240 0.4606 1
O O6 8 0.1221 0.6199 0.0459 1
O O7 8 0.1981 0.5486 0.3734 1
O O8 8 0.2352 0.7083 0.3783 1
O O9 8 0.2356 0.6262 0.6291 1
] | 2.624 | 0.0 | 0.5168 | 0.0 |
MP | H4CN4O | data_[H16C4N16O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.6224]
_cell_length_b [7.5948]
_cell_length_c [11.3754]
_cell_angle_alpha [105.2011]
_cell_angle_beta [91.3895]
_cell_angle_gamma [105.0104]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H4CN4O]
_chemical_formula_sum '[H16 C4 N16 O4]'
_cell_volume [370.3977]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0137 0.5526 0.6806 1
H H1 2 0.1029 0.1457 0.8387 1
H H2 2 0.1441 0.6994 0.9393 1
H H3 2 0.2206 0.3706 0.9310 1
H H4 2 0.2993 0.2297 0.6870 1
H H5 2 0.3126 0.6170 0.4046 1
H H6 2 0.4156 0.8501 0.9096 1
H H7 2 0.4572 0.2298 0.9280 1
C C8 2 0.2155 0.0710 0.3873 1
C C9 2 0.3014 0.5662 0.2170 1
N N10 2 0.0131 0.0259 0.5581 1
N N11 2 0.1881 0.5454 0.3217 1
N N12 2 0.2064 0.0209 0.2638 1
N N13 2 0.2943 0.2640 0.8736 1
N N14 2 0.3918 0.7494 0.6558 1
N N15 2 0.4085 0.3190 0.7700 1
N N16 2 0.4536 0.1340 0.2392 1
N N17 2 0.4639 0.2142 0.4386 1
O O18 2 0.1637 0.4889 0.1115 1
O O19 2 0.3157 0.8115 0.9790 1
] | 2.041 | 0.134 | 0.4596 | 0.1159 |
MP | Rb2ThF6 | data_[Rb2Th1F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Th 1.3000 1.8000 1.0800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [6.9621]
_cell_length_b [6.9621]
_cell_length_c [3.8778]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Rb2ThF6]
_chemical_formula_sum '[Rb2 Th1 F6]'
_cell_volume [162.7800]
_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 2 0.3333 0.6667 0.5000 1
Th Th1 1 0.0000 0.0000 0.0000 1
F F2 3 0.0000 0.2188 0.5000 1
F F3 3 0.0000 0.6698 0.0000 1
] | 6.273 | 0.0 | 0.7304 | 0.0 |
MP | RbAu(SeO4)2 | data_[Rb2Au2Se4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Au 2.5400 1.3500 1.0700
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.3185]
_cell_length_b [5.3689]
_cell_length_c [7.7430]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.0375]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [RbAu(SeO4)2]
_chemical_formula_sum '[Rb2 Au2 Se4 O16]'
_cell_volume [415.3036]
_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 0.5000 0.5000 1
Au Au1 2 0.0000 0.0000 0.0000 1
Se Se2 4 0.1965 0.5000 0.1542 1
O O3 8 0.1180 0.2503 0.2054 1
O O4 4 0.1497 0.0000 0.6672 1
O O5 4 0.1711 0.5000 0.9281 1
] | 1.427 | 0.0 | 0.3834 | 0.0 |
MP | Li2MnSiCO7 | data_[Li4Mn2Si2C2O14]
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
Si 1.9000 1.1000 0.5400
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.0631]
_cell_length_b [6.3181]
_cell_length_c [8.4333]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.9719]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li2MnSiCO7]
_chemical_formula_sum '[Li4 Mn2 Si2 C2 O14]'
_cell_volume [269.1280]
_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 0.2835 0.5044 0.2359 1
Mn Mn1 2 0.3006 0.7500 0.6598 1
Si Si2 2 0.2181 0.2500 0.5750 1
C C3 2 0.2306 0.7500 0.9442 1
O O4 4 0.3224 0.0471 0.6815 1
O O5 2 0.0356 0.7500 0.8317 1
O O6 2 0.1082 0.7500 0.4577 1
O O7 2 0.1964 0.7500 0.0903 1
O O8 2 0.3425 0.2500 0.3995 1
O O9 2 0.4644 0.7500 0.8857 1
] | 1.349 | 0.073 | 0.3721 | 0.0729 |
MP | ThV2PbO8 | data_[Th2V4Pb2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
V 1.6300 1.3500 0.7775
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [5.2647]
_cell_length_b [5.2647]
_cell_length_c [11.9572]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [ThV2PbO8]
_chemical_formula_sum '[Th2 V4 Pb2 O16]'
_cell_volume [331.4132]
_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
[
Th Th0 2 0.0000 0.0000 0.5000 1
V V1 2 0.0000 0.0000 0.0000 1
V V2 2 0.0000 0.5000 0.7500 1
Pb Pb3 2 0.0000 0.5000 0.2500 1
O O4 8 0.1176 0.2526 0.6661 1
O O5 8 0.1433 0.7477 0.0718 1
] | 2.44 | 0.028 | 0.5 | 0.0345 |
MP | CrH12C2(N3O2)2 | data_[Cr2H24C4N12O8]
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
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6225]
_cell_length_b [6.8382]
_cell_length_c [10.7423]
_cell_angle_alpha [94.4211]
_cell_angle_beta [96.5838]
_cell_angle_gamma [97.2142]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CrH12C2(N3O2)2]
_chemical_formula_sum '[Cr2 H24 C4 N12 O8]'
_cell_volume [477.3744]
_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 0.2308 0.2348 0.2368 1
H H1 2 0.1006 0.6074 0.3273 1
H H2 2 0.1129 0.8635 0.3315 1
H H3 2 0.1223 0.3338 0.8918 1
H H4 2 0.1588 0.9982 0.8859 1
H H5 2 0.2354 0.4676 0.5048 1
H H6 2 0.2570 0.0658 0.5093 1
H H7 2 0.3126 0.8412 0.1361 1
H H8 2 0.3324 0.5056 0.8694 1
H H9 2 0.3388 0.9576 0.6479 1
H H10 2 0.3401 0.6217 0.6434 1
H H11 2 0.3504 0.5922 0.1417 1
H H12 2 0.4041 0.9218 0.8788 1
C C13 2 0.2159 0.7616 0.4988 1
C C14 2 0.3931 0.2204 0.8806 1
N N15 2 0.1258 0.7417 0.3797 1
N N16 2 0.2491 0.6013 0.5581 1
N N17 2 0.2648 0.9435 0.5592 1
N N18 2 0.2718 0.3636 0.8790 1
N N19 2 0.3151 0.0332 0.8910 1
N N20 2 0.4071 0.7330 0.1271 1
O O21 2 0.0925 0.4025 0.1827 1
O O22 2 0.1283 0.0068 0.1736 1
O O23 2 0.2368 0.2441 0.3926 1
O O24 2 0.4720 0.2853 0.2008 1
] | 3.147 | 0.124 | 0.5596 | 0.1093 |
MP | LaAlO3 | data_[La1Al1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.8113]
_cell_length_b [3.8113]
_cell_length_c [3.8113]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [LaAlO3]
_chemical_formula_sum '[La1 Al1 O3]'
_cell_volume [55.3615]
_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
[
La La0 1 0.5000 0.5000 0.5000 1
Al Al1 1 0.0000 0.0000 0.0000 1
O O2 3 0.0000 0.0000 0.5000 1
] | 3.492 | 0.003 | 0.5846 | 0.0058 |
MP | Ca(ZnP)2 | data_[Ca1Zn2P2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.0479]
_cell_length_b [4.0479]
_cell_length_c [6.8446]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ca(ZnP)2]
_chemical_formula_sum '[Ca1 Zn2 P2]'
_cell_volume [97.1285]
_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
[
Ca Ca0 1 0.0000 0.0000 0.0000 1
Zn Zn1 2 0.3333 0.6667 0.6333 1
P P2 2 0.3333 0.6667 0.2619 1
] | 0.875 | 0.0 | 0.2912 | 0.0 |
MP | MnGeO3 | data_[Mn6Ge6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.0950]
_cell_length_b [5.0950]
_cell_length_c [14.5528]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [MnGeO3]
_chemical_formula_sum '[Mn6 Ge6 O18]'
_cell_volume [327.1684]
_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
[
Mn Mn0 6 0.0000 0.0000 0.3631 1
Ge Ge1 6 0.0000 0.0000 0.1571 1
O O2 18 0.0135 0.6308 0.4257 1
] | 1.673 | 0.0 | 0.4165 | 0.0 |
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