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 | Li6Mn(FeO3)2 | data_[Li6Mn1Fe2O6]
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
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.2245]
_cell_length_b [6.1429]
_cell_length_c [7.6668]
_cell_angle_alpha [105.6408]
_cell_angle_beta [91.4777]
_cell_angle_gamma [104.9650]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li6Mn(FeO3)2]
_chemical_formula_sum '[Li6 Mn1 Fe2 O6]'
_cell_volume [140.5331]
_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 0.0011 0.9856 0.6015 1
Li Li1 1 0.3093 0.6107 0.9578 1
Li Li2 1 0.3187 0.6512 0.2668 1
Li Li3 1 0.6416 0.2716 0.6230 1
Li Li4 1 0.6577 0.3209 0.9390 1
Li Li5 1 0.9615 0.9418 0.2905 1
Mn Mn6 1 0.3136 0.6259 0.6140 1
Fe Fe7 1 0.6459 0.2976 0.2788 1
Fe Fe8 1 0.9847 0.9681 0.9463 1
O O9 1 0.1181 0.2409 0.4746 1
O O10 1 0.1780 0.3512 0.0863 1
O O11 1 0.4402 0.9233 0.1400 1
O O12 1 0.5289 0.0128 0.7553 1
O O13 1 0.7894 0.5789 0.8072 1
O O14 1 0.8395 0.6757 0.4143 1
] | 2.651 | 0.055 | 0.5192 | 0.0585 |
MP | Bi2(SO4)3 | data_[Bi8S12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.3613]
_cell_length_b [9.3454]
_cell_length_c [15.9571]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.7769]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Bi2(SO4)3]
_chemical_formula_sum '[Bi8 S12 O48]'
_cell_volume [1132.5824]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 4 0.1349 0.5384 0.8852 1
Bi Bi1 4 0.3685 0.5361 0.6174 1
S S2 4 0.0527 0.1067 0.1538 1
S S3 4 0.2544 0.6171 0.1543 1
S S4 4 0.4553 0.2456 0.4937 1
O O5 4 0.0277 0.2442 0.1906 1
O O6 4 0.0883 0.5108 0.7276 1
O O7 4 0.1073 0.5682 0.4492 1
O O8 4 0.1205 0.5960 0.1754 1
O O9 4 0.1717 0.6021 0.0422 1
O O10 4 0.2068 0.1208 0.1493 1
O O11 4 0.2752 0.1847 0.4431 1
O O12 4 0.3299 0.7367 0.6908 1
O O13 4 0.3965 0.5073 0.2115 1
O O14 4 0.4105 0.6334 0.9428 1
O O15 4 0.4730 0.2018 0.9121 1
O O16 4 0.4807 0.1350 0.0626 1
] | 4.261 | 0.03 | 0.6333 | 0.0364 |
MP | Ba(PN2)2 | data_[Ba12P24N48]
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
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [10.3416]
_cell_length_b [10.3416]
_cell_length_c [10.3416]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [Ba(PN2)2]
_chemical_formula_sum '[Ba12 P24 N48]'
_cell_volume [1106.0222]
_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
[
Ba Ba0 8 0.1323 0.6323 0.8677 1
Ba Ba1 4 0.0000 0.0000 0.0000 1
P P2 24 0.1074 0.1844 0.3333 1
N N3 24 0.0114 0.5913 0.2196 1
N N4 24 0.1107 0.1807 0.7491 1
] | 3.99 | 0.0 | 0.6171 | 0.0 |
MP | CaGdTh(PO4)3 | data_[Ca4Gd4Th4P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Gd 1.2000 1.8000 1.0750
Th 1.3000 1.8000 1.0800
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.4479]
_cell_length_b [6.7621]
_cell_length_c [20.8832]
_cell_angle_alpha [89.7615]
_cell_angle_beta [89.7112]
_cell_angle_gamma [75.9123]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CaGdTh(PO4)3]
_chemical_formula_sum '[Ca4 Gd4 Th4 P12 O48]'
_cell_volume [883.1343]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0934 0.7145 0.5523 1
Ca Ca1 1 0.0991 0.7184 0.2171 1
Ca Ca2 1 0.3963 0.7834 0.0560 1
Ca Ca3 1 0.9023 0.2861 0.7781 1
Gd Gd4 1 0.0948 0.7111 0.8859 1
Gd Gd5 1 0.5983 0.2120 0.2810 1
Gd Gd6 1 0.6026 0.2135 0.6129 1
Gd Gd7 1 0.9071 0.2866 0.4511 1
Th Th8 1 0.3939 0.7777 0.3867 1
Th Th9 1 0.3956 0.7820 0.7183 1
Th Th10 1 0.6040 0.2146 0.9455 1
Th Th11 1 0.9009 0.2871 0.1166 1
P P12 1 0.1125 0.1998 0.6113 1
P P13 1 0.1132 0.2001 0.2803 1
P P14 1 0.1175 0.1930 0.9451 1
P P15 1 0.3843 0.3024 0.1121 1
P P16 1 0.3856 0.3060 0.7789 1
P P17 1 0.3883 0.3040 0.4458 1
P P18 1 0.6105 0.7003 0.2218 1
P P19 1 0.6137 0.6911 0.8878 1
P P20 1 0.6156 0.6973 0.5541 1
P P21 1 0.8846 0.8038 0.7220 1
P P22 1 0.8854 0.8053 0.3874 1
P P23 1 0.8893 0.8067 0.0528 1
O O24 1 0.0035 0.1248 0.2215 1
O O25 1 0.0067 0.1217 0.5529 1
O O26 1 0.0596 0.7494 0.9994 1
O O27 1 0.0614 0.7449 0.3357 1
O O28 1 0.0616 0.7468 0.6703 1
O O29 1 0.1877 0.4718 0.1314 1
O O30 1 0.1911 0.4760 0.4632 1
O O31 1 0.1961 0.4821 0.7991 1
O O32 1 0.2146 0.3735 0.9270 1
O O33 1 0.2247 0.3695 0.2634 1
O O34 1 0.2257 0.3694 0.5956 1
O O35 1 0.2810 0.1269 0.0948 1
O O36 1 0.2869 0.1253 0.4289 1
O O37 1 0.2886 0.1262 0.7623 1
O O38 1 0.3070 0.0240 0.3013 1
O O39 1 0.3074 0.0238 0.6336 1
O O40 1 0.3188 0.0308 0.9649 1
O O41 1 0.4363 0.7496 0.1707 1
O O42 1 0.4388 0.7553 0.8357 1
O O43 1 0.4421 0.7506 0.5011 1
O O44 1 0.4957 0.3844 0.7209 1
O O45 1 0.4982 0.6092 0.9437 1
O O46 1 0.5011 0.3818 0.3875 1
O O47 1 0.5034 0.3763 0.0546 1
O O48 1 0.5072 0.6183 0.6132 1
O O49 1 0.5128 0.6167 0.2826 1
O O50 1 0.5578 0.2474 0.8323 1
O O51 1 0.5595 0.2469 0.1642 1
O O52 1 0.5636 0.2452 0.4970 1
O O53 1 0.6826 0.9697 0.3671 1
O O54 1 0.6875 0.9736 0.7009 1
O O55 1 0.6942 0.9801 0.0319 1
O O56 1 0.7120 0.8717 0.9048 1
O O57 1 0.7121 0.8762 0.5713 1
O O58 1 0.7129 0.8764 0.2384 1
O O59 1 0.7766 0.6305 0.7388 1
O O60 1 0.7835 0.6278 0.4057 1
O O61 1 0.7905 0.6279 0.0711 1
O O62 1 0.8033 0.5223 0.2011 1
O O63 1 0.8057 0.5222 0.5337 1
O O64 1 0.8131 0.5243 0.8689 1
O O65 1 0.9344 0.2513 0.6627 1
O O66 1 0.9360 0.2497 0.3322 1
O O67 1 0.9431 0.2562 0.9983 1
O O68 1 0.9921 0.8932 0.1100 1
O O69 1 0.9964 0.1106 0.8915 1
O O70 1 0.9981 0.8799 0.7794 1
O O71 1 0.9983 0.8911 0.4427 1
] | 2.609 | 0.015 | 0.5154 | 0.021 |
MP | Ba6Fe14Cu11S27 | data_[Ba6Fe14Cu11S27]
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
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [10.2085]
_cell_length_b [10.3288]
_cell_length_c [10.4419]
_cell_angle_alpha [89.5390]
_cell_angle_beta [89.8842]
_cell_angle_gamma [89.8743]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ba6Fe14Cu11S27]
_chemical_formula_sum '[Ba6 Fe14 Cu11 S27]'
_cell_volume [1100.9743]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.0000 0.9998 0.6978 1
Ba Ba1 1 0.0004 0.6967 0.9971 1
Ba Ba2 1 0.0005 0.0007 0.3031 1
Ba Ba3 1 0.3034 0.0000 0.9976 1
Ba Ba4 1 0.6968 0.0007 0.9971 1
Ba Ba5 1 1.0000 0.3034 0.9991 1
Fe Fe6 1 0.1333 0.6326 0.3670 1
Fe Fe7 1 0.1343 0.3651 0.6341 1
Fe Fe8 1 0.3683 0.8614 0.6331 1
Fe Fe9 1 0.3704 0.6303 0.1366 1
Fe Fe10 1 0.3715 0.3697 0.1378 1
Fe Fe11 1 0.3725 0.1395 0.3675 1
Fe Fe12 1 0.5005 0.5008 0.5047 1
Fe Fe13 1 0.6278 0.1354 0.3679 1
Fe Fe14 1 0.6288 0.3691 0.1380 1
Fe Fe15 1 0.6295 0.6287 0.1352 1
Fe Fe16 1 0.6304 0.8671 0.3724 1
Fe Fe17 1 0.6328 0.8598 0.6319 1
Fe Fe18 1 0.8656 0.6323 0.3684 1
Fe Fe19 1 0.8660 0.3653 0.6345 1
Cu Cu20 1 0.1403 0.6359 0.6343 1
Cu Cu21 1 0.1413 0.3648 0.3655 1
Cu Cu22 1 0.3642 0.8593 0.3648 1
Cu Cu23 1 0.3647 0.1395 0.6342 1
Cu Cu24 1 0.3656 0.3672 0.8587 1
Cu Cu25 1 0.3671 0.6338 0.8590 1
Cu Cu26 1 0.6332 0.6342 0.8582 1
Cu Cu27 1 0.6343 0.3674 0.8588 1
Cu Cu28 1 0.6358 0.1403 0.6349 1
Cu Cu29 1 0.8587 0.3646 0.3651 1
Cu Cu30 1 0.8597 0.6357 0.6343 1
S S31 1 0.0001 0.9999 0.0015 1
S S32 1 0.0002 0.2455 0.5033 1
S S33 1 0.2182 0.2217 0.7791 1
S S34 1 0.2190 0.7780 0.2191 1
S S35 1 0.2205 0.7816 0.7787 1
S S36 1 0.2218 0.2198 0.2195 1
S S37 1 0.2477 0.5006 0.0037 1
S S38 1 0.2481 0.9995 0.4996 1
S S39 1 0.2650 0.4996 0.5014 1
S S40 1 0.4995 0.7297 0.5019 1
S S41 1 0.5000 0.5006 0.2730 1
S S42 1 0.5000 0.5005 0.7316 1
S S43 1 0.5000 0.7527 0.0032 1
S S44 1 0.5002 0.2480 0.0020 1
S S45 1 0.5002 0.9971 0.7530 1
S S46 1 0.5003 0.2680 0.4999 1
S S47 1 0.5004 0.9989 0.2426 1
S S48 1 0.7348 0.4991 0.5017 1
S S49 1 0.7525 0.5001 0.0030 1
S S50 1 0.7550 0.0002 0.4998 1
S S51 1 0.7786 0.7800 0.2209 1
S S52 1 0.7788 0.2193 0.2197 1
S S53 1 0.7806 0.7818 0.7790 1
S S54 1 0.7818 0.2215 0.7788 1
S S55 1 0.9994 0.5033 0.2461 1
S S56 1 0.9997 0.4972 0.7538 1
S S57 1 0.9998 0.7547 0.4955 1
] | 0.018 | 0.08 | 0.0168 | 0.0783 |
MP | Li7Mn4CoO12 | data_[Li7Mn4Co1O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.0123]
_cell_length_b [5.0194]
_cell_length_c [9.8466]
_cell_angle_alpha [79.4258]
_cell_angle_beta [86.2979]
_cell_angle_gamma [61.5707]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li7Mn4CoO12]
_chemical_formula_sum '[Li7 Mn4 Co1 O12]'
_cell_volume [214.0785]
_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 0.0035 0.2478 0.2458 1
Li Li1 1 0.3349 0.5897 0.2484 1
Li Li2 1 0.3389 0.0741 0.7543 1
Li Li3 1 0.6594 0.4286 0.7522 1
Li Li4 1 0.6607 0.9158 0.2484 1
Li Li5 1 0.6668 0.6667 0.9999 1
Li Li6 1 1.0000 0.7460 0.7513 1
Mn Mn7 1 0.0028 0.5033 0.4997 1
Mn Mn8 1 0.3341 0.3342 0.0001 1
Mn Mn9 1 0.6641 0.1631 0.5001 1
Mn Mn10 1 0.9990 0.9989 0.0003 1
Co Co11 1 0.3336 0.8333 0.5000 1
O O12 1 0.0084 0.1222 0.6058 1
O O13 1 0.0218 0.3478 0.8864 1
O O14 1 0.0256 0.8505 0.3822 1
O O15 1 0.0301 0.6206 0.1111 1
O O16 1 0.3025 0.7119 0.8898 1
O O17 1 0.3119 0.4871 0.6177 1
O O18 1 0.3121 0.9844 0.1123 1
O O19 1 0.3568 0.1795 0.3828 1
O O20 1 0.6412 0.8138 0.6206 1
O O21 1 0.6576 0.5462 0.3913 1
O O22 1 0.6587 0.0684 0.8885 1
O O23 1 0.6754 0.2660 0.1112 1
] | 0.787 | 0.022 | 0.2732 | 0.0285 |
MP | KTi4Cl11 | data_[K4Ti16Cl44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ti 1.5400 1.4000 0.8517
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.2346]
_cell_length_b [6.8449]
_cell_length_c [16.9724]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KTi4Cl11]
_chemical_formula_sum '[K4 Ti16 Cl44]'
_cell_volume [1537.5290]
_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 0.0042 0.7500 0.7398 1
Ti Ti1 8 0.2459 0.5352 0.0073 1
Ti Ti2 4 0.1809 0.7500 0.3433 1
Ti Ti3 4 0.1841 0.7500 0.1500 1
Cl Cl4 8 0.0950 0.5020 0.0839 1
Cl Cl5 8 0.1030 0.0053 0.4186 1
Cl Cl6 8 0.2486 0.0119 0.7493 1
Cl Cl7 4 0.0363 0.7500 0.2495 1
Cl Cl8 4 0.1526 0.2500 0.5890 1
Cl Cl9 4 0.1644 0.7500 0.9172 1
Cl Cl10 4 0.1690 0.2500 0.9269 1
Cl Cl11 4 0.1780 0.7500 0.5786 1
] | 0.006 | 0.0 | 0.007 | 0.0 |
MP | Mn2AsHO5 | data_[Mn32As16H16O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.3872]
_cell_length_b [13.8310]
_cell_length_c [12.9817]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9157]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Mn2AsHO5]
_chemical_formula_sum '[Mn32 As16 H16 O80]'
_cell_volume [1764.2958]
_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
[
Mn Mn0 4 0.0278 0.6754 0.8900 1
Mn Mn1 4 0.0417 0.1798 0.9215 1
Mn Mn2 4 0.1934 0.0205 0.1884 1
Mn Mn3 4 0.2168 0.5064 0.1990 1
Mn Mn4 4 0.2873 0.7495 0.3025 1
Mn Mn5 4 0.3000 0.2335 0.3134 1
Mn Mn6 4 0.4519 0.5735 0.5865 1
Mn Mn7 4 0.4733 0.0696 0.6006 1
As As8 4 0.1139 0.0776 0.4260 1
As As9 4 0.1205 0.5717 0.4252 1
As As10 4 0.3800 0.6778 0.0764 1
As As11 4 0.3835 0.1757 0.0751 1
H H12 4 0.0340 0.7124 0.2389 1
H H13 4 0.2279 0.1586 0.6459 1
H H14 4 0.2683 0.5812 0.8592 1
H H15 4 0.4667 0.5379 0.2576 1
O O16 4 0.0051 0.5178 0.8770 1
O O17 4 0.0097 0.6632 0.4311 1
O O18 4 0.0164 0.0284 0.8833 1
O O19 4 0.0222 0.1690 0.4596 1
O O20 4 0.0669 0.7211 0.7417 1
O O21 4 0.1673 0.1153 0.3187 1
O O22 4 0.1923 0.1569 0.7070 1
O O23 4 0.2037 0.5966 0.3337 1
O O24 4 0.2382 0.5524 0.5527 1
O O25 4 0.2485 0.0454 0.5386 1
O O26 4 0.2519 0.7043 0.9572 1
O O27 4 0.2546 0.2065 0.9571 1
O O28 4 0.3069 0.5845 0.8000 1
O O29 4 0.3096 0.6520 0.1767 1
O O30 4 0.3209 0.1414 0.1780 1
O O31 4 0.4372 0.0295 0.7529 1
O O32 4 0.4715 0.0801 0.0466 1
O O33 4 0.4835 0.5860 0.0579 1
O O34 4 0.4889 0.7243 0.6199 1
O O35 4 0.4915 0.2281 0.6201 1
] | 1.654 | 0.014 | 0.4141 | 0.0199 |
MP | Cs2Ta6PbCl18 | data_[Cs6Ta18Pb3Cl54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ta 1.5000 1.4500 0.8200
Pb 2.3300 1.8000 1.1225
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [9.6864]
_cell_length_b [9.6864]
_cell_length_c [26.7128]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Cs2Ta6PbCl18]
_chemical_formula_sum '[Cs6 Ta18 Pb3 Cl54]'
_cell_volume [2170.5534]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 6 0.0000 0.0000 0.2766 1
Ta Ta1 18 0.0351 0.1882 0.5442 1
Pb Pb2 3 0.0000 0.0000 0.0000 1
Cl Cl3 18 0.0191 0.2588 0.9355 1
Cl Cl4 18 0.0413 0.2243 0.3943 1
Cl Cl5 18 0.0670 0.2611 0.1662 1
] | 1.456 | 0.0 | 0.3875 | 0.0 |
MP | MnSeO4 | data_[Mn4Se4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.6287]
_cell_length_b [8.5251]
_cell_length_c [6.9560]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [MnSeO4]
_chemical_formula_sum '[Mn4 Se4 O16]'
_cell_volume [333.7849]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.0000 0.0000 1
Se Se1 4 0.0000 0.3515 0.2500 1
O O2 8 0.0000 0.2470 0.0492 1
O O3 8 0.2446 0.4689 0.2500 1
] | 1.289 | 0.001 | 0.363 | 0.0024 |
MP | LiFePO4F | data_[Li8Fe8P8O32F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [12.8929]
_cell_length_b [6.3224]
_cell_length_c [10.7023]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [LiFePO4F]
_chemical_formula_sum '[Li8 Fe8 P8 O32 F8]'
_cell_volume [872.3915]
_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 4 0.1049 0.9521 0.9779 1
Li Li1 4 0.2197 0.2392 0.2291 1
Fe Fe2 4 0.1137 0.9982 0.4950 1
Fe Fe3 4 0.2480 0.2473 0.7466 1
P P4 4 0.0029 0.8349 0.2414 1
P P5 4 0.1876 0.5018 0.4974 1
O O6 4 0.0015 0.9699 0.1182 1
O O7 4 0.0083 0.9886 0.3566 1
O O8 4 0.0973 0.2966 0.7518 1
O O9 4 0.1000 0.6926 0.2381 1
O O10 4 0.1185 0.6946 0.5160 1
O O11 4 0.1228 0.3037 0.4768 1
O O12 4 0.2358 0.0292 0.8840 1
O O13 4 0.2363 0.9754 0.1115 1
F F14 4 0.2284 0.9997 0.3590 1
F F15 4 0.2308 0.9956 0.6308 1
] | 2.486 | 0.038 | 0.5043 | 0.0438 |
MP | Er2CrSbO7 | data_[Er8Cr4Sb4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Cr 1.6600 1.4000 0.9400
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.2141]
_cell_length_b [7.2935]
_cell_length_c [10.1993]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Er2CrSbO7]
_chemical_formula_sum '[Er8 Cr4 Sb4 O28]'
_cell_volume [536.6489]
_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
[
Er Er0 4 0.0000 0.0000 0.0000 1
Er Er1 4 0.2500 0.2500 0.2500 1
Cr Cr2 4 0.2500 0.2500 0.7500 1
Sb Sb3 4 0.0000 0.0000 0.5000 1
O O4 16 0.2071 0.0364 0.6260 1
O O5 4 0.0000 0.2500 0.1278 1
O O6 4 0.0000 0.2500 0.4161 1
O O7 4 0.0000 0.2500 0.8423 1
] | 2.127 | 0.0 | 0.4688 | 0.0 |
MP | Sr4TiP4 | data_[Sr32Ti8P32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ti 1.5400 1.4000 0.8517
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P-43n]
_cell_length_a [12.6516]
_cell_length_b [12.6516]
_cell_length_c [12.6516]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [218]
_chemical_formula_structural [Sr4TiP4]
_chemical_formula_sum '[Sr32 Ti8 P32]'
_cell_volume [2025.0437]
_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
[
Sr Sr0 24 0.0937 0.1374 0.6481 1
Sr Sr1 8 0.1484 0.1484 0.1484 1
Ti Ti2 6 0.0000 0.5000 0.2500 1
Ti Ti3 2 0.0000 0.0000 0.0000 1
P P4 24 0.1075 0.3852 0.6457 1
P P5 8 0.1088 0.1088 0.8912 1
] | 1.429 | 0.0 | 0.3837 | 0.0 |
MP | RbGaBr4 | data_[Rb4Ga4Br16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ga 1.8100 1.3000 0.7600
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.3037]
_cell_length_b [7.7829]
_cell_length_c [10.2645]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [RbGaBr4]
_chemical_formula_sum '[Rb4 Ga4 Br16]'
_cell_volume [982.9149]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.1845 0.2500 0.6598 1
Ga Ga1 4 0.0631 0.2500 0.1902 1
Br Br2 8 0.0830 0.0043 0.3255 1
Br Br3 4 0.1113 0.7500 0.9015 1
Br Br4 4 0.2025 0.2500 0.0330 1
] | 3.266 | 0.0 | 0.5685 | 0.0 |
MP | LaPO4 | data_[La4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.5421]
_cell_length_b [7.1485]
_cell_length_c [8.3318]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.9689]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LaPO4]
_chemical_formula_sum '[La4 P4 O16]'
_cell_volume [315.3579]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.1863 0.6589 0.7852 1
P P1 4 0.3067 0.1620 0.6958 1
O O2 4 0.1168 0.1706 0.1189 1
O O3 4 0.1919 0.0066 0.7505 1
O O4 4 0.3331 0.1035 0.5290 1
O O5 4 0.4204 0.7129 0.6288 1
] | 4.486 | 0.0 | 0.6461 | 0.0 |
MP | KCdN | data_[K4Cd4N4]
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
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [6.1915]
_cell_length_b [6.8566]
_cell_length_c [7.0639]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [KCdN]
_chemical_formula_sum '[K4 Cd4 N4]'
_cell_volume [299.8850]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.4516 0.2500 1
Cd Cd1 4 0.0000 0.0000 0.0000 1
N N2 4 0.0000 0.1561 0.7500 1
] | 0.558 | 0.355 | 0.2203 | 0.2348 |
MP | LiCaSb | data_[Li4Ca4Sb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ca 1.0000 1.8000 1.1400
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.6982]
_cell_length_b [6.6982]
_cell_length_c [6.6982]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [LiCaSb]
_chemical_formula_sum '[Li4 Ca4 Sb4]'
_cell_volume [300.5193]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2500 0.2500 0.2500 1
Ca Ca1 4 0.0000 0.0000 0.5000 1
Sb Sb2 4 0.0000 0.0000 0.0000 1
] | 0.984 | 0.163 | 0.312 | 0.1342 |
MP | LiCr2(CO3)4 | data_[Li1Cr2C4O12]
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
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1786]
_cell_length_b [6.5505]
_cell_length_c [7.6655]
_cell_angle_alpha [88.7582]
_cell_angle_beta [88.3468]
_cell_angle_gamma [67.2124]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiCr2(CO3)4]
_chemical_formula_sum '[Li1 Cr2 C4 O12]'
_cell_volume [239.6210]
_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 0.7854 0.8342 0.5529 1
Cr Cr1 1 0.4949 0.4899 0.5050 1
Cr Cr2 1 0.9969 0.0034 0.0013 1
C C3 1 0.2404 0.6445 0.2422 1
C C4 1 0.2639 0.8667 0.7343 1
C C5 1 0.7493 0.1309 0.2681 1
C C6 1 0.7529 0.3614 0.7659 1
O O7 1 0.0031 0.8865 0.7489 1
O O8 1 0.0074 0.1107 0.2426 1
O O9 1 0.1065 0.6226 0.3829 1
O O10 1 0.1141 0.7109 0.0945 1
O O11 1 0.3622 0.9216 0.8702 1
O O12 1 0.4139 0.7996 0.5937 1
O O13 1 0.4978 0.3786 0.7535 1
O O14 1 0.5057 0.5893 0.2535 1
O O15 1 0.6209 0.1759 0.4175 1
O O16 1 0.6360 0.0873 0.1316 1
O O17 1 0.8657 0.4176 0.6302 1
O O18 1 0.8902 0.2946 0.9100 1
] | 0.671 | 0.1 | 0.2477 | 0.0929 |
MP | GaBiSe | data_[Ga8Bi8Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Bi 2.0200 1.6000 1.0350
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [10.3818]
_cell_length_b [10.3818]
_cell_length_c [9.7203]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [GaBiSe]
_chemical_formula_sum '[Ga8 Bi8 Se8]'
_cell_volume [1047.6606]
_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
[
Ga Ga0 8 0.2500 0.2500 0.2500 1
Bi Bi1 8 0.1425 0.3575 0.5000 1
Se Se2 8 0.1401 0.3599 0.0000 1
] | 0.158 | 0.542 | 0.0909 | 0.3118 |
MP | Na5Bi2P(CO4)4 | data_[Na20Bi8P4C16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Bi 2.0200 1.6000 1.0350
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.5763]
_cell_length_b [14.9375]
_cell_length_c [10.2569]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.4815]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na5Bi2P(CO4)4]
_chemical_formula_sum '[Na20 Bi8 P4 C16 O64]'
_cell_volume [1593.3875]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.1971 0.8740 0.6353 1
Na Na1 8 0.1973 0.1262 0.7589 1
Na Na2 4 0.0000 0.0661 0.2500 1
Bi Bi3 4 0.0000 0.5000 0.0000 1
Bi Bi4 4 0.2500 0.2500 0.5000 1
P P5 4 0.0000 0.1239 0.7500 1
C C6 8 0.0013 0.2786 0.0595 1
C C7 8 0.1985 0.4687 0.4479 1
O O8 8 0.0006 0.9384 0.1259 1
O O9 8 0.0592 0.6538 0.5649 1
O O10 8 0.0691 0.2155 0.1827 1
O O11 8 0.1240 0.2728 0.5655 1
O O12 8 0.1247 0.1806 0.8750 1
O O13 8 0.1405 0.4732 0.8177 1
O O14 8 0.1922 0.5255 0.0686 1
O O15 8 0.2342 0.0956 0.5379 1
] | 0.548 | 0.073 | 0.2177 | 0.0729 |
MP | NdFeGe2O7 | data_[Nd4Fe4Ge8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Fe 1.8300 1.4000 0.8525
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3783]
_cell_length_b [6.6898]
_cell_length_c [13.1244]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.7919]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NdFeGe2O7]
_chemical_formula_sum '[Nd4 Fe4 Ge8 O28]'
_cell_volume [573.0869]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.2590 0.1461 0.0252 1
Fe Fe1 4 0.2873 0.1003 0.7693 1
Ge Ge2 4 0.2025 0.5889 0.7797 1
Ge Ge3 4 0.2834 0.6577 0.0409 1
O O4 4 0.0651 0.1251 0.8067 1
O O5 4 0.0903 0.6750 0.5195 1
O O6 4 0.2446 0.5013 0.9209 1
O O7 4 0.2797 0.1096 0.2204 1
O O8 4 0.2948 0.0485 0.6268 1
O O9 4 0.3477 0.6886 0.3151 1
O O10 4 0.4857 0.6625 0.5758 1
] | 2.813 | 0.011 | 0.533 | 0.0164 |
MP | LiMn2Cr2O8 | data_[Li1Mn2Cr2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.7809]
_cell_length_b [5.8221]
_cell_length_c [5.8745]
_cell_angle_alpha [60.8942]
_cell_angle_beta [61.6094]
_cell_angle_gamma [60.7945]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiMn2Cr2O8]
_chemical_formula_sum '[Li1 Mn2 Cr2 O8]'
_cell_volume [143.2496]
_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 0.5000 0.5000 0.5000 1
Mn Mn1 1 0.0000 0.0000 0.0000 1
Mn Mn2 1 0.5000 0.0000 0.0000 1
Cr Cr3 1 0.0000 0.0000 0.5000 1
Cr Cr4 1 0.0000 0.5000 0.0000 1
O O5 2 0.2073 0.7578 0.7759 1
O O6 2 0.2388 0.2341 0.7906 1
O O7 2 0.2398 0.2407 0.2204 1
O O8 2 0.2430 0.7929 0.2307 1
] | 0.697 | 0.142 | 0.2536 | 0.1211 |
MP | Ca5Ta4O15 | data_[Ca10Ta8O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3c1]
_cell_length_a [5.5372]
_cell_length_b [5.5372]
_cell_length_c [23.4555]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [165]
_chemical_formula_structural [Ca5Ta4O15]
_chemical_formula_sum '[Ca10 Ta8 O30]'
_cell_volume [622.8164]
_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 4 0.3333 0.6667 0.2310 1
Ca Ca1 4 0.3333 0.6667 0.3813 1
Ca Ca2 2 0.0000 0.0000 0.0000 1
Ta Ta3 4 0.0000 0.0000 0.1565 1
Ta Ta4 4 0.3333 0.6667 0.0522 1
O O5 12 0.0780 0.3380 0.3066 1
O O6 12 0.0999 0.3234 0.5960 1
O O7 6 0.0000 0.5000 0.0000 1
] | 3.281 | 0.05 | 0.5696 | 0.0544 |
MP | Li2CrP2O7 | data_[Li8Cr4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.4919]
_cell_length_b [9.2255]
_cell_length_c [10.8028]
_cell_angle_alpha [67.3224]
_cell_angle_beta [89.9537]
_cell_angle_gamma [73.6358]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2CrP2O7]
_chemical_formula_sum '[Li8 Cr4 P8 O28]'
_cell_volume [568.5290]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0474 0.8349 0.4958 1
Li Li1 1 0.1250 0.8956 0.1116 1
Li Li2 1 0.3693 0.0768 0.3767 1
Li Li3 1 0.4087 0.5094 0.0302 1
Li Li4 1 0.6395 0.9254 0.6230 1
Li Li5 1 0.8391 0.4895 0.9569 1
Li Li6 1 0.8471 0.1018 0.8767 1
Li Li7 1 0.9661 0.1833 0.4946 1
Cr Cr8 1 0.2736 0.0965 0.7801 1
Cr Cr9 1 0.3717 0.4817 0.7472 1
Cr Cr10 1 0.6411 0.5079 0.2644 1
Cr Cr11 1 0.7195 0.8948 0.2243 1
P P12 1 0.0794 0.8058 0.7947 1
P P13 1 0.1361 0.5479 0.3023 1
P P14 1 0.2952 0.1873 0.0641 1
P P15 1 0.4425 0.2832 0.5379 1
P P16 1 0.5604 0.7127 0.4681 1
P P17 1 0.6968 0.8033 0.9370 1
P P18 1 0.8741 0.4430 0.7010 1
P P19 1 0.9156 0.1840 0.2093 1
O O20 1 0.0341 0.7297 0.2795 1
O O21 1 0.0396 0.0944 0.3523 1
O O22 1 0.0436 0.5250 0.7061 1
O O23 1 0.0637 0.2823 0.1043 1
O O24 1 0.1005 0.9288 0.8544 1
O O25 1 0.2420 0.0808 0.9976 1
O O26 1 0.2635 0.4595 0.4546 1
O O27 1 0.2898 0.6677 0.8204 1
O O28 1 0.3117 0.5333 0.2077 1
O O29 1 0.3504 0.7097 0.5273 1
O O30 1 0.3583 0.1452 0.5311 1
O O31 1 0.3727 0.3288 0.9749 1
O O32 1 0.4350 0.0796 0.2015 1
O O33 1 0.4419 0.2749 0.6857 1
O O34 1 0.5553 0.9140 0.8008 1
O O35 1 0.5622 0.7154 0.3221 1
O O36 1 0.6259 0.6550 0.0235 1
O O37 1 0.6411 0.8536 0.4709 1
O O38 1 0.6553 0.2831 0.4812 1
O O39 1 0.7071 0.4566 0.8015 1
O O40 1 0.7081 0.3227 0.1899 1
O O41 1 0.7424 0.5377 0.5514 1
O O42 1 0.7504 0.9059 0.0068 1
O O43 1 0.8863 0.0627 0.1504 1
O O44 1 0.9223 0.7093 0.8926 1
O O45 1 0.9636 0.8943 0.6501 1
O O46 1 0.9642 0.2624 0.7176 1
O O47 1 0.9720 0.4581 0.3032 1
] | 0.033 | 0.059 | 0.0272 | 0.0618 |
MP | BaClO3 | data_[Ba2Cl2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.6181]
_cell_length_b [4.9238]
_cell_length_c [9.1616]
_cell_angle_alpha [78.5708]
_cell_angle_beta [86.6364]
_cell_angle_gamma [87.4047]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BaClO3]
_chemical_formula_sum '[Ba2 Cl2 O6]'
_cell_volume [203.7196]
_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 1 0.2204 0.3110 0.7840 1
Ba Ba1 1 0.7516 0.8228 0.2860 1
Cl Cl2 1 0.3575 0.3715 0.1134 1
Cl Cl3 1 0.7442 0.8385 0.9157 1
O O4 1 0.2428 0.8657 0.6242 1
O O5 1 0.2444 0.0495 0.1755 1
O O6 1 0.2520 0.8225 0.4885 1
O O7 1 0.7228 0.2728 0.4144 1
O O8 1 0.7299 0.2031 0.5672 1
O O9 1 0.7344 0.4428 0.6311 1
] | 0.173 | 0.531 | 0.0972 | 0.3076 |
MP | AlO2 | data_[Al2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [4.0378]
_cell_length_b [4.6059]
_cell_length_c [2.9063]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [AlO2]
_chemical_formula_sum '[Al2 O4]'
_cell_volume [54.0515]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 2 0.0000 0.5000 0.0000 1
O O1 4 0.2347 0.8555 0.0000 1
] | 0.294 | 0.184 | 0.1427 | 0.1468 |
MP | NiC14S2N2O3 | data_[Ni4C56S8N8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.9832]
_cell_length_b [11.4815]
_cell_length_c [14.6618]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.0760]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiC14S2N2O3]
_chemical_formula_sum '[Ni4 C56 S8 N8 O12]'
_cell_volume [1435.3239]
_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
[
Ni Ni0 4 0.3629 0.5543 0.8797 1
C C1 4 0.0099 0.7002 0.1122 1
C C2 4 0.0461 0.2292 0.1759 1
C C3 4 0.0481 0.5811 0.6541 1
C C4 4 0.0656 0.6536 0.4086 1
C C5 4 0.0807 0.5944 0.1522 1
C C6 4 0.0969 0.1142 0.2006 1
C C7 4 0.1036 0.6937 0.6854 1
C C8 4 0.1149 0.0492 0.9555 1
C C9 4 0.1375 0.2435 0.4854 1
C C10 4 0.1533 0.5659 0.4767 1
C C11 4 0.1885 0.1553 0.0126 1
C C12 4 0.2237 0.5736 0.2489 1
C C13 4 0.3096 0.6844 0.3186 1
C C14 4 0.3737 0.5736 0.3527 1
S S15 4 0.4088 0.5966 0.0821 1
S S16 4 0.4925 0.0423 0.6907 1
N N17 4 0.1477 0.0112 0.2273 1
N N18 4 0.2561 0.7134 0.7917 1
O O19 4 0.2618 0.5637 0.9623 1
O O20 4 0.3930 0.6994 0.1308 1
O O21 4 0.4701 0.1116 0.4402 1
] | 0.447 | 1.104 | 0.1904 | 0.4806 |
MP | LiMgPO4 | data_[Li4Mg4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.2547]
_cell_length_b [5.9722]
_cell_length_c [4.7393]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiMgPO4]
_chemical_formula_sum '[Li4 Mg4 P4 O16]'
_cell_volume [290.2494]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.0000 1
Mg Mg1 4 0.2219 0.7500 0.4826 1
P P2 4 0.0951 0.2500 0.4176 1
O O3 8 0.1662 0.0443 0.2804 1
O O4 4 0.0466 0.7500 0.6985 1
O O5 4 0.1016 0.2500 0.7418 1
] | 5.43 | 0.0 | 0.6939 | 0.0 |
MP | Na13Mn5(SiO3)12 | data_[Na13Mn5Si12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [7.4942]
_cell_length_b [10.3985]
_cell_length_c [10.4198]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6754]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Na13Mn5(SiO3)12]
_chemical_formula_sum '[Na13 Mn5 Si12 O36]'
_cell_volume [811.9462]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.2332 0.2567 0.4894 1
Na Na1 2 0.2776 0.2667 0.0212 1
Na Na2 2 0.7326 0.2320 0.5222 1
Na Na3 2 0.7694 0.2441 0.9903 1
Na Na4 1 0.2382 0.0000 0.7512 1
Na Na5 1 0.2425 0.0000 0.2498 1
Na Na6 1 0.5104 0.5000 0.0141 1
Na Na7 1 0.7435 0.5000 0.7620 1
Na Na8 1 0.7452 0.5000 0.2458 1
Mn Mn9 1 0.0135 0.0000 0.9913 1
Mn Mn10 1 0.2513 0.5000 0.2588 1
Mn Mn11 1 0.4875 0.0000 0.5212 1
Mn Mn12 1 0.7481 0.0000 0.7576 1
Mn Mn13 1 0.9744 0.5000 0.4944 1
Si Si14 2 0.0368 0.2739 0.7616 1
Si Si15 2 0.4660 0.2672 0.7404 1
Si Si16 2 0.5303 0.2263 0.2535 1
Si Si17 2 0.9650 0.2300 0.2579 1
Si Si18 1 0.0116 0.5000 0.9814 1
Si Si19 1 0.4959 0.0000 0.0370 1
Si Si20 1 0.5047 0.5000 0.5278 1
Si Si21 1 0.9988 0.0000 0.4724 1
O O22 2 0.0316 0.3734 0.8862 1
O O23 2 0.0376 0.1652 0.1271 1
O O24 2 0.0480 0.3653 0.3132 1
O O25 2 0.2479 0.2433 0.7330 1
O O26 2 0.4360 0.3605 0.2138 1
O O27 2 0.4777 0.1611 0.3886 1
O O28 2 0.4818 0.1265 0.1345 1
O O29 2 0.5049 0.3740 0.6234 1
O O30 2 0.5309 0.3234 0.8762 1
O O31 2 0.5491 0.1345 0.6862 1
O O32 2 0.7478 0.2544 0.2445 1
O O33 2 0.9519 0.1411 0.8165 1
O O34 2 0.9540 0.3429 0.6338 1
O O35 2 0.9998 0.1287 0.3779 1
O O36 1 0.1876 0.5000 0.0761 1
O O37 1 0.1935 0.0000 0.5402 1
O O38 1 0.3064 0.0000 0.9597 1
O O39 1 0.3145 0.5000 0.4452 1
O O40 1 0.6887 0.0000 0.9676 1
O O41 1 0.6936 0.5000 0.4556 1
O O42 1 0.8149 0.0000 0.5505 1
O O43 1 0.8160 0.5000 0.0396 1
] | 0.46 | 0.022 | 0.194 | 0.0285 |
MP | NaB5PbO9 | data_[Na4B20Pb4O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
B 2.0400 0.8500 0.4100
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.5984]
_cell_length_b [13.1804]
_cell_length_c [8.6938]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.9862]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaB5PbO9]
_chemical_formula_sum '[Na4 B20 Pb4 O36]'
_cell_volume [730.3863]
_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 0.4657 0.0885 0.6319 1
B B1 4 0.0866 0.5625 0.8676 1
B B2 4 0.1632 0.1114 0.2707 1
B B3 4 0.2084 0.5512 0.2494 1
B B4 4 0.4170 0.2464 0.8793 1
B B5 4 0.4525 0.1511 0.1431 1
Pb Pb6 4 0.0902 0.7113 0.5578 1
O O7 4 0.0703 0.6251 0.2734 1
O O8 4 0.1306 0.0424 0.6827 1
O O9 4 0.1629 0.6525 0.9278 1
O O10 4 0.2250 0.0123 0.3467 1
O O11 4 0.2312 0.1273 0.1264 1
O O12 4 0.2524 0.1919 0.3939 1
O O13 4 0.4180 0.5633 0.2830 1
O O14 4 0.4920 0.7428 0.2467 1
O O15 4 0.4997 0.6738 0.5098 1
] | 4.586 | 0.0 | 0.6516 | 0.0 |
MP | NaCuP2O7 | data_[Na4Cu4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
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 [Cc]
_cell_length_a [15.1805]
_cell_length_b [5.5774]
_cell_length_c [8.1236]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.4709]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [NaCuP2O7]
_chemical_formula_sum '[Na4 Cu4 P8 O28]'
_cell_volume [620.9566]
_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 0.2338 0.1485 0.3004 1
Cu Cu1 4 0.4993 0.4997 0.4990 1
P P2 4 0.1012 0.3435 0.8394 1
P P3 4 0.3986 0.1622 0.1595 1
O O4 4 0.0972 0.2078 0.0049 1
O O5 4 0.0994 0.1598 0.6918 1
O O6 4 0.1872 0.4938 0.4011 1
O O7 4 0.3107 0.0028 0.0966 1
O O8 4 0.3994 0.3317 0.3129 1
O O9 4 0.4027 0.2948 0.9945 1
O O10 4 0.4995 0.0049 0.2487 1
] | 0.704 | 0.002 | 0.2552 | 0.0042 |
MP | Cs4Zr3Mn(PO4)6 | data_[Cs8Zr6Mn2P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Zr 1.3300 1.5500 0.8600
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [10.5096]
_cell_length_b [10.5069]
_cell_length_c [10.5143]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0093]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Cs4Zr3Mn(PO4)6]
_chemical_formula_sum '[Cs8 Zr6 Mn2 P12 O48]'
_cell_volume [1161.0168]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.0445 0.7895 0.2829 1
Cs Cs1 2 0.1855 0.0671 0.9337 1
Cs Cs2 2 0.3234 0.4288 0.4280 1
Cs Cs3 2 0.4644 0.7100 0.7976 1
Zr Zr4 2 0.1101 0.6406 0.6427 1
Zr Zr5 2 0.1670 0.4143 0.0860 1
Zr Zr6 2 0.3401 0.0874 0.5878 1
Mn Mn7 2 0.3956 0.8561 0.1421 1
P P8 2 0.0220 0.9578 0.6253 1
P P9 2 0.1237 0.7292 0.9583 1
P P10 2 0.2083 0.1251 0.2723 1
P P11 2 0.2939 0.3759 0.7700 1
P P12 2 0.3728 0.7712 0.4563 1
P P13 2 0.4806 0.5436 0.1228 1
O O14 2 0.0074 0.2990 0.0295 1
O O15 2 0.0226 0.8159 0.5851 1
O O16 2 0.0480 0.5367 0.4785 1
O O17 2 0.0516 0.4749 0.2476 1
O O18 2 0.0642 0.0891 0.2764 1
O O19 2 0.1069 0.5893 0.0074 1
O O20 2 0.1596 0.0087 0.6409 1
O O21 2 0.1609 0.7254 0.8143 1
O O22 2 0.2062 0.4763 0.7019 1
O O23 2 0.2212 0.2565 0.2023 1
O O24 2 0.2237 0.7997 0.0345 1
O O25 2 0.2401 0.3592 0.9077 1
O O26 2 0.2580 0.1424 0.4114 1
O O27 2 0.2722 0.7024 0.5430 1
O O28 2 0.2745 0.2471 0.6971 1
O O29 2 0.2833 0.0245 0.2010 1
O O30 2 0.3288 0.7669 0.3188 1
O O31 2 0.3403 0.4909 0.1421 1
O O32 2 0.3900 0.9086 0.5103 1
O O33 2 0.4311 0.4209 0.7650 1
O O34 2 0.4501 0.9588 0.9715 1
O O35 2 0.4509 0.0289 0.7427 1
O O36 2 0.4813 0.6829 0.0831 1
O O37 2 0.4979 0.1986 0.5239 1
] | 2.752 | 0.044 | 0.5279 | 0.0492 |
MP | V5(BO5)2 | data_[V10B4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [9.4416]
_cell_length_b [12.4040]
_cell_length_c [3.1226]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [V5(BO5)2]
_chemical_formula_sum '[V10 B4 O20]'
_cell_volume [365.6951]
_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 0.0159 0.7912 0.5000 1
V V1 4 0.2454 0.1111 0.0000 1
V V2 2 0.0000 0.5000 0.5000 1
B B3 4 0.2146 0.3562 0.0000 1
O O4 4 0.1128 0.6483 0.5000 1
O O5 4 0.1208 0.0912 0.5000 1
O O6 4 0.1304 0.2635 0.0000 1
O O7 4 0.1397 0.8450 0.0000 1
O O8 4 0.1518 0.4570 0.0000 1
] | 0.452 | 0.034 | 0.1918 | 0.0402 |
MP | BaAlBO3F2 | data_[Ba2Al2B2O6F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Al 1.6100 1.2500 0.6750
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-62c]
_cell_length_a [4.9386]
_cell_length_b [4.9386]
_cell_length_c [9.6010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [190]
_chemical_formula_structural [BaAlBO3F2]
_chemical_formula_sum '[Ba2 Al2 B2 O6 F4]'
_cell_volume [202.7969]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.0000 1
Al Al1 2 0.3333 0.6667 0.2500 1
B B2 2 0.3333 0.6667 0.7500 1
O O3 6 0.0553 0.3846 0.7500 1
F F4 4 0.3333 0.6667 0.0557 1
] | 6.064 | 0.0 | 0.7218 | 0.0 |
MP | Li4Fe3SbO8 | data_[Li8Fe6Sb2O16]
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
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.4682]
_cell_length_b [6.1125]
_cell_length_c [6.1010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.1340]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li4Fe3SbO8]
_chemical_formula_sum '[Li8 Fe6 Sb2 O16]'
_cell_volume [323.1337]
_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 0.2500 0.2500 0.5000 1
Li Li1 2 0.0000 0.0000 0.0000 1
Li Li2 2 0.0000 0.5000 0.0000 1
Fe Fe3 4 0.2500 0.2500 0.0000 1
Fe Fe4 2 0.0000 0.5000 0.5000 1
Sb Sb5 2 0.0000 0.0000 0.5000 1
O O6 8 0.0038 0.2421 0.2727 1
O O7 4 0.2309 0.0000 0.7283 1
O O8 4 0.2327 0.5000 0.7496 1
] | 1.301 | 0.015 | 0.3649 | 0.021 |
MP | LiTeO3 | data_[Li4Te4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnn2]
_cell_length_a [5.1781]
_cell_length_b [5.3414]
_cell_length_c [8.9609]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [34]
_chemical_formula_structural [LiTeO3]
_chemical_formula_sum '[Li4 Te4 O12]'
_cell_volume [247.8468]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.3124 1
Li Li1 2 0.0000 0.5000 0.6739 1
Te Te2 2 0.0000 0.0000 0.8978 1
Te Te3 2 0.0000 0.5000 0.0882 1
O O4 4 0.2051 0.6537 0.9245 1
O O5 4 0.2079 0.1871 0.0711 1
O O6 4 0.2106 0.6729 0.2330 1
] | 2.153 | 0.063 | 0.4716 | 0.0651 |
MP | CeB5BrO11 | data_[Ce4B20Br4O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
B 2.0400 0.8500 0.4100
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.5709]
_cell_length_b [14.8553]
_cell_length_c [12.5223]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.8697]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CeB5BrO11]
_chemical_formula_sum '[Ce4 B20 Br4 O44]'
_cell_volume [1049.1833]
_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 0.0081 0.6931 0.1853 1
B B1 4 0.1068 0.1665 0.5927 1
B B2 4 0.1142 0.5338 0.9096 1
B B3 4 0.3285 0.6704 0.0072 1
B B4 4 0.4062 0.2461 0.2807 1
B B5 4 0.4918 0.7089 0.8709 1
Br Br6 4 0.1039 0.1146 0.9313 1
O O7 4 0.0634 0.6008 0.3465 1
O O8 4 0.0979 0.0740 0.6243 1
O O9 4 0.1118 0.0526 0.3642 1
O O10 4 0.1192 0.6966 0.0147 1
O O11 4 0.1785 0.2246 0.7052 1
O O12 4 0.2754 0.5891 0.2648 1
O O13 4 0.2828 0.1794 0.5520 1
O O14 4 0.3164 0.7185 0.8969 1
O O15 4 0.3276 0.5746 0.9850 1
O O16 4 0.4220 0.7381 0.7500 1
O O17 4 0.4465 0.1986 0.3820 1
] | 0.147 | 0.256 | 0.0861 | 0.1866 |
MP | SiO2 | data_[Si16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [10.2038]
_cell_length_b [10.2038]
_cell_length_c [8.6192]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si16 O32]'
_cell_volume [897.4128]
_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
[
Si Si0 16 0.1450 0.3550 0.3128 1
O O1 16 0.0000 0.3144 0.2500 1
O O2 8 0.1441 0.3559 0.5000 1
O O3 8 0.2500 0.2500 0.2500 1
] | 5.613 | 0.021 | 0.7022 | 0.0275 |
MP | Te2Mo2WSe4 | data_[Te2Mo2W1Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.3975]
_cell_length_b [3.3975]
_cell_length_c [31.3906]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Te2Mo2WSe4]
_chemical_formula_sum '[Te2 Mo2 W1 Se4]'
_cell_volume [313.8009]
_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
[
Te Te0 1 0.0000 0.0000 0.5187 1
Te Te1 1 0.0000 0.0000 0.6379 1
Mo Mo2 1 0.6667 0.3333 0.1157 1
Mo Mo3 1 0.6667 0.3333 0.5783 1
W W4 1 0.0000 0.0000 0.3470 1
Se Se5 1 0.0000 0.0000 0.0632 1
Se Se6 1 0.0000 0.0000 0.1681 1
Se Se7 1 0.6667 0.3333 0.2943 1
Se Se8 1 0.6667 0.3333 0.3996 1
] | 0.006 | 0.109 | 0.007 | 0.0992 |
MP | LiCuCO3 | data_[Li2Cu2C2O6]
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
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0370]
_cell_length_b [5.1045]
_cell_length_c [6.4509]
_cell_angle_alpha [111.2909]
_cell_angle_beta [90.2621]
_cell_angle_gamma [118.5943]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiCuCO3]
_chemical_formula_sum '[Li2 Cu2 C2 O6]'
_cell_volume [132.4295]
_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 0.2442 0.3037 0.6686 1
Cu Cu1 2 0.3987 0.9668 0.2280 1
C C2 2 0.0651 0.3277 0.2598 1
O O3 2 0.0697 0.1019 0.3081 1
O O4 2 0.1946 0.6878 0.7859 1
O O5 2 0.3237 0.5706 0.2609 1
] | 1.872 | 0.079 | 0.4406 | 0.0775 |
MP | Li4MnH6(S2O9)2 | data_[Li16Mn4H24S16O72]
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
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 [Pccn]
_cell_length_a [7.5401]
_cell_length_b [19.5886]
_cell_length_c [10.2931]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [Li4MnH6(S2O9)2]
_chemical_formula_sum '[Li16 Mn4 H24 S16 O72]'
_cell_volume [1520.2813]
_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 0.0345 0.6629 0.2895 1
Li Li1 8 0.1447 0.0219 0.7758 1
Mn Mn2 4 0.2500 0.2500 0.3468 1
H H3 8 0.0633 0.7203 0.0610 1
H H4 8 0.0923 0.5590 0.9413 1
H H5 8 0.0975 0.7160 0.6510 1
S S6 8 0.1425 0.1530 0.5922 1
S S7 8 0.2200 0.5725 0.6029 1
O O8 8 0.0137 0.6989 0.9035 1
O O9 8 0.0472 0.7373 0.1521 1
O O10 8 0.0863 0.0815 0.6207 1
O O11 8 0.1040 0.5202 0.6593 1
O O12 8 0.1224 0.5826 0.1874 1
O O13 8 0.1308 0.6364 0.5689 1
O O14 8 0.2128 0.5393 0.9717 1
O O15 8 0.2239 0.1727 0.1942 1
O O16 8 0.2306 0.1568 0.4632 1
] | 4.661 | 0.063 | 0.6556 | 0.0651 |
MP | Cr3Fe2Sb3O16 | data_[Cr6Fe4Sb6O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Fe 1.8300 1.4000 0.8525
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.4834]
_cell_length_b [6.0722]
_cell_length_c [9.1664]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2096]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Cr3Fe2Sb3O16]
_chemical_formula_sum '[Cr6 Fe4 Sb6 O32]'
_cell_volume [583.5036]
_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 4 0.4164 0.2485 0.7899 1
Cr Cr1 2 0.3296 0.5000 0.2898 1
Fe Fe2 2 0.1736 0.5000 0.0041 1
Fe Fe3 2 0.3428 0.0000 0.5104 1
Sb Sb4 4 0.0817 0.2520 0.2877 1
Sb Sb5 2 0.1674 0.0000 0.7893 1
O O6 4 0.0800 0.2512 0.8968 1
O O7 4 0.2363 0.2826 0.1631 1
O O8 4 0.2658 0.2165 0.6627 1
O O9 4 0.4195 0.2496 0.3987 1
O O10 2 0.0169 0.5000 0.1585 1
O O11 2 0.1642 0.5000 0.4063 1
O O12 2 0.1650 0.0000 0.4003 1
O O13 2 0.3325 0.0000 0.9018 1
O O14 2 0.3350 0.5000 0.8874 1
O O15 2 0.4742 0.0000 0.6748 1
O O16 2 0.4979 0.5000 0.1791 1
O O17 2 0.4996 0.5000 0.6850 1
] | 0.458 | 0.121 | 0.1935 | 0.1073 |
MP | NaTaGeO5 | data_[Na4Ta4Ge4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ta 1.5000 1.4500 0.8200
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.0180]
_cell_length_b [8.9912]
_cell_length_c [7.5178]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.3572]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaTaGeO5]
_chemical_formula_sum '[Na4 Ta4 Ge4 O20]'
_cell_volume [428.6737]
_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 0.3241 0.7500 1
Ta Ta1 4 0.0000 0.0000 0.0000 1
Ge Ge2 4 0.0000 0.3199 0.2500 1
O O3 8 0.0892 0.2082 0.1064 1
O O4 8 0.1974 0.4428 0.4050 1
O O5 4 0.0000 0.0634 0.7500 1
] | 3.356 | 0.0 | 0.575 | 0.0 |
MP | AgXeF9 | data_[Ag4Xe4F36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Xe 2.6000 2.16 0.6200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [5.7849]
_cell_length_b [5.7849]
_cell_length_c [20.9274]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [AgXeF9]
_chemical_formula_sum '[Ag4 Xe4 F36]'
_cell_volume [700.3422]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.0000 0.5000 0.0000 1
Xe Xe1 4 0.0000 0.0000 0.1516 1
F F2 16 0.1423 0.6955 0.1707 1
F F3 16 0.1488 0.3009 0.0641 1
F F4 4 0.0000 0.0000 0.2464 1
] | 1.201 | 0.019 | 0.3492 | 0.0254 |
MP | Na3Ce5Cl18 | data_[Na3Ce5Cl18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ce 1.1200 1.8500 1.0800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-6]
_cell_length_a [7.6045]
_cell_length_b [7.6045]
_cell_length_c [13.0133]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [174]
_chemical_formula_structural [Na3Ce5Cl18]
_chemical_formula_sum '[Na3 Ce5 Cl18]'
_cell_volume [651.7201]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.6667 0.3333 0.3624 1
Na Na1 1 0.0000 0.0000 0.5000 1
Ce Ce2 2 0.0000 0.0000 0.1654 1
Ce Ce3 2 0.3333 0.6667 0.3343 1
Ce Ce4 1 0.3333 0.6667 0.0000 1
Cl Cl5 6 0.0589 0.6385 0.1645 1
Cl Cl6 6 0.2761 0.0214 0.3259 1
Cl Cl7 3 0.0482 0.6168 0.5000 1
Cl Cl8 3 0.2734 0.0278 0.0000 1
] | 0.024 | 0.033 | 0.0212 | 0.0392 |
MP | Sr3TaN3 | data_[Sr6Ta2N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ta 1.5000 1.4500 0.8200
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [7.9561]
_cell_length_b [7.9561]
_cell_length_c [5.5188]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Sr3TaN3]
_chemical_formula_sum '[Sr6 Ta2 N6]'
_cell_volume [302.5355]
_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 0.1198 0.3565 0.7500 1
Ta Ta1 2 0.3333 0.6667 0.2500 1
N N2 6 0.1376 0.3911 0.2500 1
] | 1.112 | 0.084 | 0.3345 | 0.0813 |
MP | Li2Cr3NiO8 | data_[Li4Cr6Ni2O16]
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 [P6_3mc]
_cell_length_a [5.8280]
_cell_length_b [5.8280]
_cell_length_c [9.6361]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Li2Cr3NiO8]
_chemical_formula_sum '[Li4 Cr6 Ni2 O16]'
_cell_volume [283.4444]
_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 0.4979 1
Li Li1 2 0.3333 0.6667 0.8936 1
Cr Cr2 6 0.1686 0.3372 0.2138 1
Ni Ni3 2 0.3333 0.6667 0.4900 1
O O4 6 0.0383 0.5191 0.3274 1
O O5 6 0.1597 0.3193 0.6103 1
O O6 2 0.0000 0.0000 0.3153 1
O O7 2 0.3333 0.6667 0.1026 1
] | 0.713 | 0.065 | 0.2572 | 0.0667 |
MP | Ca3Cd5(P2O7)4 | data_[Ca3Cd5P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Cd 1.6900 1.5500 1.0900
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.7571]
_cell_length_b [6.7581]
_cell_length_c [13.4195]
_cell_angle_alpha [87.1635]
_cell_angle_beta [84.1088]
_cell_angle_gamma [65.7483]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca3Cd5(P2O7)4]
_chemical_formula_sum '[Ca3 Cd5 P8 O28]'
_cell_volume [555.7529]
_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 0.2362 0.3130 0.8109 1
Ca Ca1 1 0.2367 0.3125 0.3113 1
Ca Ca2 1 0.7634 0.6874 0.1886 1
Cd Cd3 1 0.3889 0.7409 0.4257 1
Cd Cd4 1 0.3893 0.7406 0.9253 1
Cd Cd5 1 0.6112 0.2592 0.0744 1
Cd Cd6 1 0.6113 0.2593 0.5750 1
Cd Cd7 1 0.7660 0.6861 0.6886 1
P P8 1 0.1348 0.1898 0.0658 1
P P9 1 0.1349 0.1903 0.5660 1
P P10 1 0.2619 0.7691 0.1762 1
P P11 1 0.2621 0.7691 0.6756 1
P P12 1 0.7373 0.2317 0.8236 1
P P13 1 0.7379 0.2308 0.3240 1
P P14 1 0.8655 0.8090 0.4347 1
P P15 1 0.8656 0.8105 0.9337 1
O O16 1 0.0986 0.6352 0.9327 1
O O17 1 0.0988 0.6346 0.4328 1
O O18 1 0.0996 0.9835 0.6218 1
O O19 1 0.0996 0.9832 0.1218 1
O O20 1 0.1182 0.6540 0.7172 1
O O21 1 0.1186 0.6537 0.2169 1
O O22 1 0.2404 0.1094 0.4601 1
O O23 1 0.2409 0.1090 0.9600 1
O O24 1 0.2829 0.2430 0.1280 1
O O25 1 0.2832 0.2432 0.6281 1
O O26 1 0.3716 0.8349 0.2560 1
O O27 1 0.3729 0.8342 0.7556 1
O O28 1 0.4448 0.6397 0.5941 1
O O29 1 0.4461 0.6402 0.0950 1
O O30 1 0.5538 0.3598 0.4051 1
O O31 1 0.5539 0.3600 0.9052 1
O O32 1 0.6274 0.1665 0.7440 1
O O33 1 0.6285 0.1649 0.2441 1
O O34 1 0.7166 0.7570 0.8718 1
O O35 1 0.7170 0.7570 0.3723 1
O O36 1 0.7588 0.8899 0.5412 1
O O37 1 0.7591 0.8906 0.0396 1
O O38 1 0.8814 0.3460 0.2832 1
O O39 1 0.8820 0.3466 0.7831 1
O O40 1 0.8996 0.0166 0.3790 1
O O41 1 0.9003 0.0175 0.8779 1
O O42 1 0.9010 0.3653 0.5670 1
O O43 1 0.9014 0.3649 0.0673 1
] | 3.5 | 0.003 | 0.5852 | 0.0058 |
MP | Sb24(Cl7F17)5 | data_[Sb24Cl35F85]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [11.0770]
_cell_length_b [11.8025]
_cell_length_c [24.9045]
_cell_angle_alpha [96.2488]
_cell_angle_beta [90.1029]
_cell_angle_gamma [90.0988]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sb24(Cl7F17)5]
_chemical_formula_sum '[Sb24 Cl35 F85]'
_cell_volume [3236.5872]
_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
[
Sb Sb0 1 0.0488 0.7252 0.4901 1
Sb Sb1 1 0.0494 0.7253 0.9899 1
Sb Sb2 1 0.1252 0.3155 0.8058 1
Sb Sb3 1 0.1255 0.3152 0.3059 1
Sb Sb4 1 0.1405 0.8851 0.8379 1
Sb Sb5 1 0.1428 0.8840 0.3351 1
Sb Sb6 1 0.3593 0.3852 0.5870 1
Sb Sb7 1 0.3609 0.3916 0.0900 1
Sb Sb8 1 0.3748 0.8154 0.5558 1
Sb Sb9 1 0.3754 0.8163 0.0561 1
Sb Sb10 1 0.4507 0.2253 0.7400 1
Sb Sb11 1 0.4513 0.2255 0.2405 1
Sb Sb12 1 0.5496 0.7741 0.2592 1
Sb Sb13 1 0.5528 0.7795 0.7620 1
Sb Sb14 1 0.6238 0.1832 0.4434 1
Sb Sb15 1 0.6243 0.1838 0.9438 1
Sb Sb16 1 0.6397 0.6098 0.4100 1
Sb Sb17 1 0.6415 0.6105 0.9122 1
Sb Sb18 1 0.8588 0.1107 0.1612 1
Sb Sb19 1 0.8589 0.1105 0.6616 1
Sb Sb20 1 0.8754 0.6836 0.1933 1
Sb Sb21 1 0.8756 0.6834 0.6936 1
Sb Sb22 1 0.9473 0.2804 0.0124 1
Sb Sb23 1 0.9473 0.2792 0.5118 1
Cl Cl24 1 0.0476 0.0483 0.1374 1
Cl Cl25 1 0.0478 0.0479 0.6375 1
Cl Cl26 1 0.0669 0.1342 0.4675 1
Cl Cl27 1 0.0680 0.1352 0.9686 1
Cl Cl28 1 0.1562 0.6912 0.3292 1
Cl Cl29 1 0.1570 0.6921 0.8300 1
Cl Cl30 1 0.1737 0.9282 0.7522 1
Cl Cl31 1 0.1744 0.9282 0.2498 1
Cl Cl32 1 0.2195 0.4823 0.6401 1
Cl Cl33 1 0.2218 0.4876 0.1433 1
Cl Cl34 1 0.2813 0.9828 0.8907 1
Cl Cl35 1 0.2829 0.9799 0.3890 1
Cl Cl36 1 0.3256 0.4283 0.5014 1
Cl Cl37 1 0.3270 0.4322 0.0040 1
Cl Cl38 1 0.3426 0.1922 0.5797 1
Cl Cl39 1 0.3441 0.1982 0.0816 1
Cl Cl40 1 0.4323 0.6346 0.7179 1
Cl Cl41 1 0.4504 0.5464 0.3870 1
Cl Cl42 1 0.4525 0.5477 0.8879 1
Cl Cl43 1 0.5496 0.4472 0.6091 1
Cl Cl44 1 0.5508 0.4537 0.1124 1
Cl Cl45 1 0.6548 0.8032 0.4186 1
Cl Cl46 1 0.6560 0.8040 0.9206 1
Cl Cl47 1 0.6711 0.5687 0.4961 1
Cl Cl48 1 0.6719 0.5679 0.9978 1
Cl Cl49 1 0.7184 0.0145 0.1082 1
Cl Cl50 1 0.7192 0.0144 0.6081 1
Cl Cl51 1 0.7801 0.5139 0.3574 1
Cl Cl52 1 0.7802 0.5147 0.8584 1
Cl Cl53 1 0.8283 0.0677 0.2470 1
Cl Cl54 1 0.8291 0.0680 0.7472 1
Cl Cl55 1 0.8441 0.3041 0.1706 1
Cl Cl56 1 0.8442 0.3040 0.6702 1
Cl Cl57 1 0.9505 0.9477 0.8596 1
Cl Cl58 1 0.9537 0.9473 0.3586 1
F F59 1 0.0159 0.6258 0.0425 1
F F60 1 0.0165 0.6256 0.5429 1
F F61 1 0.0403 0.6560 0.6759 1
F F62 1 0.0404 0.6576 0.1762 1
F F63 1 0.0756 0.3309 0.0603 1
F F64 1 0.0770 0.3289 0.5594 1
F F65 1 0.0913 0.2386 0.2362 1
F F66 1 0.0915 0.2389 0.7359 1
F F67 1 0.1026 0.8329 0.4420 1
F F68 1 0.1028 0.8329 0.9411 1
F F69 1 0.1289 0.1714 0.8339 1
F F70 1 0.1289 0.1711 0.3341 1
F F71 1 0.1444 0.4541 0.2744 1
F F72 1 0.1451 0.4541 0.7739 1
F F73 1 0.1570 0.6181 0.9537 1
F F74 1 0.1570 0.6179 0.4543 1
F F75 1 0.1882 0.3876 0.3720 1
F F76 1 0.1885 0.3878 0.8716 1
F F77 1 0.1934 0.7850 0.0371 1
F F78 1 0.1935 0.7850 0.5377 1
F F79 1 0.3065 0.2851 0.2879 1
F F80 1 0.3066 0.2852 0.7872 1
F F81 1 0.3114 0.8898 0.1214 1
F F82 1 0.3125 0.8877 0.6217 1
F F83 1 0.3422 0.1180 0.7040 1
F F84 1 0.3425 0.1186 0.2045 1
F F85 1 0.3553 0.9542 0.5241 1
F F86 1 0.3554 0.9540 0.0237 1
F F87 1 0.3713 0.6731 0.0847 1
F F88 1 0.3713 0.6713 0.5839 1
F F89 1 0.3972 0.3328 0.6913 1
F F90 1 0.3983 0.3343 0.1928 1
F F91 1 0.4082 0.7390 0.4860 1
F F92 1 0.4088 0.7389 0.9864 1
F F93 1 0.4156 0.8184 0.3047 1
F F94 1 0.4242 0.8300 0.8096 1
F F95 1 0.4589 0.1561 0.4259 1
F F96 1 0.4595 0.1563 0.9259 1
F F97 1 0.4623 0.6547 0.2195 1
F F98 1 0.4829 0.1253 0.2931 1
F F99 1 0.4833 0.1259 0.7928 1
F F100 1 0.5164 0.8746 0.2069 1
F F101 1 0.5192 0.8777 0.7084 1
F F102 1 0.5376 0.3458 0.7791 1
F F103 1 0.5387 0.3445 0.2805 1
F F104 1 0.5399 0.8410 0.5734 1
F F105 1 0.5404 0.8425 0.0734 1
F F106 1 0.5832 0.1799 0.6941 1
F F107 1 0.5840 0.1800 0.1948 1
F F108 1 0.5880 0.2604 0.5130 1
F F109 1 0.5897 0.2615 0.0132 1
F F110 1 0.6029 0.6660 0.3072 1
F F111 1 0.6077 0.6702 0.8093 1
F F112 1 0.6275 0.3266 0.4152 1
F F113 1 0.6280 0.3267 0.9150 1
F F114 1 0.6439 0.0459 0.4760 1
F F115 1 0.6442 0.0462 0.9763 1
F F116 1 0.6568 0.8818 0.2958 1
F F117 1 0.6639 0.8854 0.7964 1
F F118 1 0.6895 0.1102 0.3784 1
F F119 1 0.6898 0.1104 0.8788 1
F F120 1 0.6942 0.7164 0.7131 1
F F121 1 0.6944 0.7158 0.2121 1
F F122 1 0.8058 0.2162 0.4630 1
F F123 1 0.8068 0.2163 0.9631 1
F F124 1 0.8093 0.6101 0.6285 1
F F125 1 0.8112 0.6102 0.1279 1
F F126 1 0.8361 0.3859 0.0464 1
F F127 1 0.8373 0.3853 0.5463 1
F F128 1 0.8555 0.5461 0.7262 1
F F129 1 0.8556 0.5461 0.2259 1
F F130 1 0.8723 0.8271 0.1650 1
F F131 1 0.8725 0.8265 0.6650 1
F F132 1 0.8919 0.1705 0.0594 1
F F133 1 0.8924 0.1701 0.5592 1
F F134 1 0.9113 0.7609 0.2630 1
F F135 1 0.9124 0.7607 0.7631 1
F F136 1 0.9158 0.6795 0.4443 1
F F137 1 0.9163 0.6802 0.9439 1
F F138 1 0.9603 0.3409 0.8231 1
F F139 1 0.9605 0.3404 0.3235 1
F F140 1 0.9623 0.8450 0.5295 1
F F141 1 0.9628 0.8459 0.0287 1
F F142 1 0.9812 0.3778 0.4585 1
F F143 1 0.9814 0.3778 0.9586 1
] | 1.819 | 0.0 | 0.4344 | 0.0 |
MP | SiO2 | data_[Si10O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [7.2393]
_cell_length_b [7.2393]
_cell_length_c [12.2067]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si10 O20]'
_cell_volume [639.7144]
_cell_formula_units_Z [10]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 8 0.0000 0.2064 0.2114 1
Si Si1 2 0.0000 0.0000 0.0000 1
O O2 8 0.0000 0.1839 0.0777 1
O O3 8 0.1839 0.3161 0.2500 1
O O4 4 0.0000 0.0000 0.2652 1
] | 5.795 | 0.035 | 0.7103 | 0.0411 |
MP | Cd(BrO2)2 | data_[Cd2Br4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.7035]
_cell_length_b [9.5182]
_cell_length_c [7.5951]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.4259]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cd(BrO2)2]
_chemical_formula_sum '[Cd2 Br4 O8]'
_cell_volume [239.7618]
_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
[
Cd Cd0 2 0.0000 0.0000 0.5000 1
Br Br1 4 0.4306 0.1793 0.0019 1
O O2 4 0.4221 0.1439 0.4187 1
O O3 4 0.4474 0.0778 0.8141 1
] | 1.317 | 0.014 | 0.3673 | 0.0199 |
MP | ZnCuAsO5 | data_[Zn4Cu4As4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cu 1.9000 1.3500 0.8200
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [8.7000]
_cell_length_b [8.8985]
_cell_length_c [5.8139]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [ZnCuAsO5]
_chemical_formula_sum '[Zn4 Cu4 As4 O20]'
_cell_volume [450.0972]
_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
[
Zn Zn0 4 0.1492 0.6089 0.0000 1
Cu Cu1 4 0.0000 0.0000 0.2540 1
As As2 4 0.2270 0.2454 0.0000 1
O O3 8 0.1612 0.7502 0.2605 1
O O4 4 0.0942 0.3895 0.0000 1
O O5 4 0.1156 0.0656 0.5000 1
O O6 4 0.1242 0.0708 0.0000 1
] | 0.453 | 0.009 | 0.1921 | 0.014 |
MP | Al5(FeO4)3 | data_[Al20Fe12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.0123]
_cell_length_b [5.7789]
_cell_length_c [14.2739]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1097]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Al5(FeO4)3]
_chemical_formula_sum '[Al20 Fe12 O48]'
_cell_volume [825.8885]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.0865 0.2449 0.8333 1
Al Al1 4 0.2500 0.2519 0.4974 1
Al Al2 4 0.4193 0.2467 0.1670 1
Al Al3 2 0.1620 0.0000 0.6593 1
Al Al4 2 0.1651 0.5000 0.1674 1
Al Al5 2 0.3311 0.0000 0.8332 1
Al Al6 2 0.3409 0.5000 0.3384 1
Fe Fe7 2 0.0013 0.5000 0.0122 1
Fe Fe8 2 0.0056 0.5000 0.6224 1
Fe Fe9 2 0.1715 0.0000 0.2920 1
Fe Fe10 2 0.3312 0.5000 0.6988 1
Fe Fe11 2 0.3354 0.5000 0.9617 1
Fe Fe12 2 0.4948 0.0000 0.3803 1
O O13 4 0.0764 0.2746 0.0987 1
O O14 4 0.1040 0.2401 0.5853 1
O O15 4 0.2446 0.2246 0.7498 1
O O16 4 0.2606 0.2814 0.2473 1
O O17 4 0.3971 0.2629 0.4146 1
O O18 4 0.4234 0.2349 0.9051 1
O O19 2 0.0012 0.5000 0.2462 1
O O20 2 0.0018 0.5000 0.7624 1
O O21 2 0.0154 0.0000 0.7477 1
O O22 2 0.1583 0.5000 0.9055 1
O O23 2 0.1674 0.0000 0.8925 1
O O24 2 0.1790 0.0000 0.4231 1
O O25 2 0.1810 0.5000 0.4209 1
O O26 2 0.3198 0.0000 0.5780 1
O O27 2 0.3228 0.5000 0.5710 1
O O28 2 0.3352 0.5000 0.0965 1
O O29 2 0.3504 0.0000 0.0984 1
O O30 2 0.4843 0.5000 0.2490 1
] | 1.149 | 0.087 | 0.3407 | 0.0835 |
MP | Cs2PaF7 | data_[Cs8Pa4F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Pa 1.5000 1.8000 1.0400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.6550]
_cell_length_b [7.4024]
_cell_length_c [8.4934]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.5850]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cs2PaF7]
_chemical_formula_sum '[Cs8 Pa4 F28]'
_cell_volume [776.3540]
_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 0.1699 0.0126 0.1186 1
Pa Pa1 4 0.0000 0.4681 0.2500 1
F F2 8 0.0683 0.3778 0.0784 1
F F3 8 0.1037 0.2999 0.7874 1
F F4 8 0.1620 0.3835 0.4710 1
F F5 4 0.0000 0.1669 0.2500 1
] | 4.037 | 0.0 | 0.62 | 0.0 |
MP | Mg7Fe(SiO4)4 | data_[Mg7Fe1Si4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.8218]
_cell_length_b [6.0620]
_cell_length_c [10.3538]
_cell_angle_alpha [89.7007]
_cell_angle_beta [89.9167]
_cell_angle_gamma [89.7800]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mg7Fe(SiO4)4]
_chemical_formula_sum '[Mg7 Fe1 Si4 O16]'
_cell_volume [302.6343]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0113 0.7549 0.2761 1
Mg Mg1 2 0.4904 0.7489 0.7782 1
Mg Mg2 1 0.0000 0.0000 0.0000 1
Mg Mg3 1 0.0000 0.5000 0.0000 1
Mg Mg4 1 0.5000 0.0000 0.5000 1
Fe Fe5 1 0.5000 0.5000 0.5000 1
Si Si6 2 0.0737 0.2488 0.4055 1
Si Si7 2 0.4252 0.2491 0.9065 1
O O8 2 0.2133 0.2451 0.5535 1
O O9 2 0.2140 0.4665 0.3342 1
O O10 2 0.2291 0.0344 0.3371 1
O O11 2 0.2354 0.7512 0.0918 1
O O12 2 0.2654 0.7535 0.5940 1
O O13 2 0.2762 0.0328 0.8381 1
O O14 2 0.2771 0.4662 0.8373 1
O O15 2 0.2774 0.2492 0.0531 1
] | 4.158 | 0.001 | 0.6273 | 0.0024 |
MP | Mn4NO8 | data_[Mn8N2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [9.9593]
_cell_length_b [9.9593]
_cell_length_c [2.9437]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Mn4NO8]
_chemical_formula_sum '[Mn8 N2 O16]'
_cell_volume [291.9785]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 8 0.1511 0.3336 0.0000 1
N N1 2 0.0000 0.0000 0.0000 1
O O2 8 0.0431 0.6641 0.0000 1
O O3 8 0.1560 0.2044 0.5000 1
] | 0.72 | 0.438 | 0.2588 | 0.2708 |
MP | Li3Fe4SbO8 | data_[Li6Fe8Sb2O16]
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
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.4006]
_cell_length_b [6.2980]
_cell_length_c [6.2825]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.9083]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3Fe4SbO8]
_chemical_formula_sum '[Li6 Fe8 Sb2 O16]'
_cell_volume [333.3109]
_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 0.2500 0.2500 0.0000 1
Li Li1 2 0.0000 0.0000 0.5000 1
Fe Fe2 4 0.2500 0.2500 0.5000 1
Fe Fe3 2 0.0000 0.0000 0.0000 1
Fe Fe4 2 0.0000 0.5000 0.5000 1
Sb Sb5 2 0.0000 0.5000 0.0000 1
O O6 8 0.0064 0.2711 0.7762 1
O O7 4 0.2392 0.5000 0.2459 1
O O8 4 0.2492 0.0000 0.2713 1
] | 1.513 | 0.0 | 0.3954 | 0.0 |
MP | Mg2V3O8 | data_[Mg4V6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2]
_cell_length_a [4.9236]
_cell_length_b [5.9488]
_cell_length_c [9.8625]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.7010]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [Mg2V3O8]
_chemical_formula_sum '[Mg4 V6 O16]'
_cell_volume [286.8951]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0653 0.4980 0.7242 1
Mg Mg1 2 0.4245 0.0030 0.7753 1
V V2 1 0.0000 0.2175 0.0000 1
V V3 1 0.0000 0.7440 0.0000 1
V V4 1 0.0000 0.9986 0.5000 1
V V5 1 0.5000 0.2668 0.5000 1
V V6 1 0.5000 0.5011 0.0000 1
V V7 1 0.5000 0.7323 0.5000 1
O O8 2 0.1736 0.4949 0.1092 1
O O9 2 0.1904 0.0143 0.1049 1
O O10 2 0.2229 0.7736 0.6171 1
O O11 2 0.2233 0.2241 0.6172 1
O O12 2 0.2796 0.2735 0.8858 1
O O13 2 0.2825 0.7396 0.8858 1
O O14 2 0.2938 0.9995 0.3933 1
O O15 2 0.3132 0.4995 0.3954 1
] | 0.925 | 0.082 | 0.3009 | 0.0798 |
MP | MoSeS | data_[Mo4Se4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.2551]
_cell_length_b [3.2551]
_cell_length_c [36.8452]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [MoSeS]
_chemical_formula_sum '[Mo4 Se4 S4]'
_cell_volume [338.1054]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mo Mo0 2 0.3333 0.6667 0.0939 1
Mo Mo1 2 0.3333 0.6667 0.7182 1
Se Se2 2 0.3333 0.6667 0.9521 1
Se Se3 2 0.3333 0.6667 0.8599 1
S S4 2 0.3333 0.6667 0.3237 1
S S5 2 0.3333 0.6667 0.2399 1
] | 0.667 | 0.017 | 0.2467 | 0.0232 |
MP | KZnH4Br3O2 | data_[K4Zn4H16Br12O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8127]
_cell_length_b [12.6811]
_cell_length_c [11.2498]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.7031]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KZnH4Br3O2]
_chemical_formula_sum '[K4 Zn4 H16 Br12 O8]'
_cell_volume [868.2446]
_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 0.2786 0.1685 0.0083 1
Zn Zn1 4 0.0005 0.0718 0.2602 1
H H2 4 0.1072 0.6714 0.0663 1
H H3 4 0.2177 0.7375 0.2029 1
H H4 4 0.3396 0.6377 0.8500 1
H H5 4 0.4985 0.6384 0.7851 1
Br Br6 4 0.0718 0.1002 0.6746 1
Br Br7 4 0.2260 0.6012 0.4744 1
Br Br8 4 0.3818 0.1059 0.3300 1
O O9 4 0.0860 0.6938 0.1439 1
O O10 4 0.4134 0.6850 0.8138 1
] | 3.993 | 0.016 | 0.6173 | 0.0221 |
MP | V3Zn2GaO11 | data_[V6Zn4Ga2O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Zn 1.6500 1.3500 0.8800
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.5693]
_cell_length_b [6.9319]
_cell_length_c [10.0194]
_cell_angle_alpha [97.7626]
_cell_angle_beta [102.0249]
_cell_angle_gamma [101.3188]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [V3Zn2GaO11]
_chemical_formula_sum '[V6 Zn4 Ga2 O22]'
_cell_volume [430.1443]
_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 0.1731 0.4860 0.2895 1
V V1 2 0.1974 0.0744 0.6162 1
V V2 2 0.2548 0.1769 0.9755 1
Zn Zn3 2 0.2831 0.0041 0.2789 1
Zn Zn4 2 0.3255 0.6236 0.6646 1
Ga Ga5 2 0.1898 0.6754 0.0043 1
O O6 2 0.1090 0.6278 0.7888 1
O O7 2 0.1136 0.0059 0.4220 1
O O8 2 0.1239 0.3771 0.0132 1
O O9 2 0.1490 0.0753 0.8049 1
O O10 2 0.1946 0.5704 0.4573 1
O O11 2 0.2159 0.9693 0.0605 1
O O12 2 0.2430 0.6997 0.2138 1
O O13 2 0.3095 0.3174 0.6428 1
O O14 2 0.3452 0.3178 0.2786 1
O O15 2 0.3927 0.9356 0.6506 1
O O16 2 0.4814 0.7136 0.9970 1
] | 2.64 | 0.005 | 0.5182 | 0.0088 |
MP | CuH11C4(NO5)2 | data_[Cu2H22C8N4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
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 [6.9794]
_cell_length_b [8.9964]
_cell_length_c [9.2862]
_cell_angle_alpha [108.1115]
_cell_angle_beta [98.6262]
_cell_angle_gamma [95.5928]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuH11C4(NO5)2]
_chemical_formula_sum '[Cu2 H22 C8 N4 O20]'
_cell_volume [541.4367]
_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
[
Cu Cu0 1 0.0000 0.0000 0.0000 1
Cu Cu1 1 0.5000 0.0000 0.5000 1
H H2 2 0.0061 0.9441 0.3158 1
H H3 2 0.0264 0.6713 0.6348 1
H H4 2 0.1182 0.3588 0.8606 1
H H5 2 0.1748 0.2648 0.2898 1
H H6 2 0.1774 0.3594 0.0445 1
H H7 2 0.1781 0.2927 0.4758 1
H H8 2 0.1944 0.4510 0.4177 1
H H9 2 0.2085 0.0240 0.7438 1
H H10 2 0.2841 0.5087 0.9917 1
H H11 2 0.3461 0.3239 0.9316 1
H H12 2 0.3652 0.6015 0.6784 1
C C13 2 0.2351 0.7324 0.3511 1
C C14 2 0.2845 0.8237 0.0394 1
C C15 2 0.3713 0.9993 0.1345 1
C C16 2 0.4404 0.6805 0.3594 1
N N17 2 0.1294 0.3340 0.3868 1
N N18 2 0.2314 0.3871 0.9570 1
O O19 2 0.0721 0.0168 0.7578 1
O O20 2 0.0853 0.6341 0.2835 1
O O21 2 0.1047 0.8019 0.9699 1
O O22 2 0.2369 0.8838 0.4103 1
O O23 2 0.2576 0.1015 0.1192 1
O O24 2 0.2651 0.6486 0.6266 1
O O25 2 0.3842 0.7164 0.0407 1
O O26 2 0.4143 0.2045 0.5711 1
O O27 2 0.4578 0.5409 0.2965 1
O O28 2 0.4659 0.9670 0.7790 1
] | 0.03 | 0.165 | 0.0252 | 0.1354 |
MP | HoF3 | data_[Ho4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.3658]
_cell_length_b [6.8971]
_cell_length_c [4.4277]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [HoF3]
_chemical_formula_sum '[Ho4 F12]'
_cell_volume [194.4006]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 4 0.1314 0.7500 0.5598 1
F F1 8 0.1649 0.0633 0.3774 1
F F2 4 0.0236 0.2500 0.9093 1
] | 7.748 | 0.0 | 0.7843 | 0.0 |
MP | LiZr2Pt | data_[Li2Zr4Pt2]
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
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.9353]
_cell_length_b [11.0385]
_cell_length_c [16.4077]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [LiZr2Pt]
_chemical_formula_sum '[Li2 Zr4 Pt2]'
_cell_volume [1980.5517]
_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
Zr Zr1 4 0.2145 0.5000 0.5000 1
Pt Pt2 2 0.0000 0.5000 0.5000 1
] | 0.002 | 3.265 | 0.0029 | 0.8199 |
MP | LiFeSi3O8 | data_[Li4Fe4Si12O32]
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 [P2_1/c]
_cell_length_a [7.4397]
_cell_length_b [13.0497]
_cell_length_c [8.0270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.3761]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiFeSi3O8]
_chemical_formula_sum '[Li4 Fe4 Si12 O32]'
_cell_volume [679.1012]
_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 0.1503 0.0523 0.2649 1
Fe Fe1 4 0.1784 0.1742 0.9760 1
Si Si2 4 0.2564 0.6616 0.5124 1
Si Si3 4 0.2981 0.1037 0.6525 1
Si Si4 4 0.3572 0.6196 0.1755 1
O O5 4 0.0435 0.6181 0.4956 1
O O6 4 0.1699 0.1107 0.7659 1
O O7 4 0.2131 0.1821 0.4714 1
O O8 4 0.2607 0.6257 0.3193 1
O O9 4 0.2648 0.7128 0.0212 1
O O10 4 0.2705 0.5116 0.0509 1
O O11 4 0.3924 0.1193 0.2082 1
O O12 4 0.4537 0.6156 0.7031 1
] | 3.169 | 0.048 | 0.5613 | 0.0526 |
MP | SrCoP2O7 | data_[Sr4Co4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.3875]
_cell_length_b [8.3414]
_cell_length_c [13.9631]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.4082]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SrCoP2O7]
_chemical_formula_sum '[Sr4 Co4 P8 O28]'
_cell_volume [580.1056]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0090 0.6639 0.7221 1
Co Co1 4 0.2860 0.1501 0.1047 1
P P2 4 0.3322 0.7002 0.5203 1
P P3 4 0.4194 0.5347 0.1678 1
O O4 4 0.1105 0.6893 0.4117 1
O O5 4 0.1966 0.5583 0.2084 1
O O6 4 0.2671 0.5969 0.5998 1
O O7 4 0.3162 0.1177 0.2638 1
O O8 4 0.3201 0.6142 0.0534 1
O O9 4 0.3812 0.1685 0.9740 1
O O10 4 0.4793 0.1408 0.6533 1
] | 3.035 | 0.0 | 0.551 | 0.0 |
MP | Li7SbN4 | data_[Li56Sb8N32]
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
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-43n]
_cell_length_a [9.9357]
_cell_length_b [9.9357]
_cell_length_c [9.9357]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [218]
_chemical_formula_structural [Li7SbN4]
_chemical_formula_sum '[Li56 Sb8 N32]'
_cell_volume [980.8379]
_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 24 0.0108 0.2494 0.7688 1
Li Li1 12 0.0000 0.0000 0.2694 1
Li Li2 8 0.2399 0.2399 0.2399 1
Li Li3 6 0.0000 0.0000 0.5000 1
Li Li4 6 0.0000 0.5000 0.2500 1
Sb Sb5 6 0.0000 0.2500 0.5000 1
Sb Sb6 2 0.0000 0.0000 0.0000 1
N N7 24 0.1172 0.3667 0.3784 1
N N8 8 0.1181 0.1181 0.1181 1
] | 2.245 | 0.0 | 0.481 | 0.0 |
MP | Li10Zn(PS4)4 | data_[Li20Zn2P8S32]
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
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [12.3350]
_cell_length_b [7.9090]
_cell_length_c [17.9084]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.5127]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Li10Zn(PS4)4]
_chemical_formula_sum '[Li20 Zn2 P8 S32]'
_cell_volume [1267.0269]
_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 0.0879 0.2405 0.3383 1
Li Li1 2 0.0909 0.2715 0.8371 1
Li Li2 2 0.1496 0.2426 0.1553 1
Li Li3 2 0.1514 0.2363 0.6540 1
Li Li4 2 0.3310 0.0132 0.0712 1
Li Li5 2 0.4312 0.4883 0.4254 1
Li Li6 2 0.5974 0.2459 0.3472 1
Li Li7 2 0.6592 0.2393 0.1540 1
Li Li8 2 0.6641 0.2422 0.6554 1
Li Li9 2 0.9334 0.4912 0.4271 1
Zn Zn10 2 0.5998 0.2512 0.8480 1
P P11 2 0.3437 0.4967 0.5949 1
P P12 2 0.4143 0.0011 0.9119 1
P P13 2 0.8439 0.4928 0.0942 1
P P14 2 0.9107 0.0112 0.9094 1
S S15 2 0.1178 0.0061 0.0576 1
S S16 2 0.1843 0.4965 0.6018 1
S S17 2 0.2354 0.0146 0.8995 1
S S18 2 0.2491 0.4837 0.4456 1
S S19 2 0.3883 0.2103 0.3336 1
S S20 2 0.3953 0.2214 0.8361 1
S S21 2 0.4733 0.2907 0.1658 1
S S22 2 0.4756 0.2775 0.6691 1
S S23 2 0.6171 0.0005 0.5561 1
S S24 2 0.6777 0.4969 0.0958 1
S S25 2 0.7406 0.4978 0.9378 1
S S26 2 0.7475 0.0079 0.9147 1
S S27 2 0.8882 0.2060 0.3364 1
S S28 2 0.8929 0.2265 0.8374 1
S S29 2 0.9581 0.2742 0.1580 1
S S30 2 0.9591 0.2877 0.6556 1
] | 2.502 | 0.007 | 0.5057 | 0.0115 |
MP | Bi2O3 | data_[Bi16O24]
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 [P2_1/c]
_cell_length_a [9.4377]
_cell_length_b [7.3801]
_cell_length_c [10.3273]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3209]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Bi2O3]
_chemical_formula_sum '[Bi16 O24]'
_cell_volume [699.9579]
_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
[
Bi Bi0 4 0.0804 0.0953 0.1788 1
Bi Bi1 4 0.2127 0.6211 0.0683 1
Bi Bi2 4 0.2843 0.0984 0.9281 1
Bi Bi3 4 0.4255 0.6226 0.8368 1
O O4 4 0.0737 0.1537 0.9681 1
O O5 4 0.1877 0.1381 0.7179 1
O O6 4 0.2258 0.6975 0.3870 1
O O7 4 0.2752 0.5500 0.6543 1
O O8 4 0.2842 0.0638 0.4271 1
O O9 4 0.4362 0.6340 0.1789 1
] | 2.455 | 0.016 | 0.5014 | 0.0221 |
MP | Li5Fe11O16 | data_[Li10Fe22O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.0928]
_cell_length_b [12.0992]
_cell_length_c [10.4879]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.5352]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li5Fe11O16]
_chemical_formula_sum '[Li10 Fe22 O32]'
_cell_volume [629.1468]
_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 0.0115 0.6267 0.7586 1
Li Li1 4 0.4915 0.7460 0.9993 1
Li Li2 2 0.5000 0.0000 0.5000 1
Fe Fe3 4 0.0053 0.2492 0.5000 1
Fe Fe4 4 0.0101 0.1284 0.2583 1
Fe Fe5 4 0.4931 0.1279 0.7403 1
Fe Fe6 4 0.4953 0.6262 0.2455 1
Fe Fe7 2 0.0000 0.0000 0.0000 1
Fe Fe8 2 0.0000 0.0000 0.5000 1
Fe Fe9 2 0.5000 0.0000 0.0000 1
O O10 4 0.2389 0.6197 0.5005 1
O O11 4 0.2449 0.6253 0.0110 1
O O12 4 0.2452 0.1209 0.0099 1
O O13 4 0.2576 0.5008 0.7421 1
O O14 4 0.2646 0.1242 0.5037 1
O O15 4 0.2699 0.0019 0.7535 1
O O16 4 0.2701 0.7499 0.7551 1
O O17 4 0.2753 0.2493 0.7544 1
] | 1.224 | 0.023 | 0.3529 | 0.0295 |
MP | NaZrP2O9 | data_[Na4Zr4P8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zr 1.3300 1.5500 0.8600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.1684]
_cell_length_b [5.5262]
_cell_length_c [15.7203]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.0837]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaZrP2O9]
_chemical_formula_sum '[Na4 Zr4 P8 O36]'
_cell_volume [794.4637]
_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 0.4047 0.7002 0.8349 1
Zr Zr1 4 0.2495 0.2487 0.9803 1
P P2 4 0.0635 0.7461 0.3954 1
P P3 4 0.4016 0.7464 0.1035 1
O O4 4 0.0294 0.2201 0.7015 1
O O5 4 0.0476 0.2481 0.5378 1
O O6 4 0.1482 0.5092 0.3912 1
O O7 4 0.1684 0.5390 0.8968 1
O O8 4 0.1704 0.2099 0.2013 1
O O9 4 0.3344 0.5083 0.0635 1
O O10 4 0.3440 0.5368 0.5463 1
O O11 4 0.3746 0.7241 0.6954 1
O O12 4 0.4298 0.2245 0.4081 1
] | 1.132 | 0.448 | 0.3379 | 0.275 |
MP | Sb3Au2Xe2F19 | data_[Sb3Au2Xe2F19]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Au 2.5400 1.3500 1.0700
Xe 2.6000 2.16 0.6200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8791]
_cell_length_b [8.8849]
_cell_length_c [9.5569]
_cell_angle_alpha [99.3812]
_cell_angle_beta [101.3859]
_cell_angle_gamma [112.6847]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sb3Au2Xe2F19]
_chemical_formula_sum '[Sb3 Au2 Xe2 F19]'
_cell_volume [509.5241]
_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
[
Sb Sb0 2 0.0312 0.7501 0.8810 1
Sb Sb1 1 0.5000 0.0000 0.5000 1
Au Au2 2 0.4793 0.2893 0.8518 1
Xe Xe3 2 0.2494 0.3720 0.6402 1
F F4 2 0.0072 0.7751 0.0776 1
F F5 2 0.0787 0.7162 0.6898 1
F F6 2 0.1048 0.4921 0.1531 1
F F7 2 0.1906 0.9886 0.9135 1
F F8 2 0.2173 0.9911 0.4254 1
F F9 2 0.2474 0.2525 0.1963 1
F F10 2 0.3242 0.7470 0.9591 1
F F11 2 0.3680 0.7654 0.4921 1
F F12 2 0.4782 0.0642 0.7037 1
F F13 1 0.5000 0.5000 0.0000 1
] | 0.835 | 0.0 | 0.2832 | 0.0 |
MP | SiP | data_[Si24P24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.5306]
_cell_length_b [20.5674]
_cell_length_c [15.6111]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [SiP]
_chemical_formula_sum '[Si24 P24]'
_cell_volume [1133.5981]
_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
[
Si Si0 4 0.0000 0.0599 0.2228 1
Si Si1 4 0.0000 0.1712 0.2600 1
Si Si2 4 0.0000 0.2017 0.8237 1
Si Si3 4 0.0000 0.2047 0.6731 1
Si Si4 4 0.0000 0.4327 0.1591 1
Si Si5 4 0.0000 0.4357 0.3098 1
P P6 4 0.0000 0.0001 0.8476 1
P P7 4 0.0000 0.1138 0.5900 1
P P8 4 0.0000 0.2311 0.1352 1
P P9 4 0.0000 0.3103 0.8502 1
P P10 4 0.0000 0.3448 0.3929 1
P P11 4 0.0000 0.4586 0.6326 1
] | 1.74 | 0.0 | 0.4248 | 0.0 |
MP | K2Pd3S4 | data_[K16Pd24S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pd 2.2000 1.4000 0.8462
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [6.1931]
_cell_length_b [10.8777]
_cell_length_c [26.1762]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [K2Pd3S4]
_chemical_formula_sum '[K16 Pd24 S32]'
_cell_volume [1763.4026]
_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 16 0.0000 0.0000 0.0776 1
Pd Pd1 16 0.0000 0.0000 0.2509 1
Pd Pd2 8 0.0000 0.0000 0.5000 1
S S3 32 0.0056 0.1659 0.4410 1
] | 1.211 | 0.0 | 0.3508 | 0.0 |
MP | Li4Cr3FeO8 | data_[Li4Cr3Fe1O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1098]
_cell_length_b [5.1732]
_cell_length_c [5.9437]
_cell_angle_alpha [106.7008]
_cell_angle_beta [89.9967]
_cell_angle_gamma [99.4078]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li4Cr3FeO8]
_chemical_formula_sum '[Li4 Cr3 Fe1 O8]'
_cell_volume [148.2840]
_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 0.2492 0.4999 0.8751 1
Li Li1 2 0.2505 0.4998 0.3749 1
Cr Cr2 2 0.4998 1.0000 0.7494 1
Cr Cr3 1 0.0000 0.0000 0.5000 1
Fe Fe4 1 0.0000 0.0000 0.0000 1
O O5 2 0.1292 0.7720 0.1945 1
O O6 2 0.1292 0.7724 0.6916 1
O O7 2 0.3714 0.2256 0.5564 1
O O8 2 0.3748 0.2269 0.0568 1
] | 2.468 | 0.0 | 0.5026 | 0.0 |
MP | CaY2BeO5 | data_[Ca4Y8Be4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Y 1.2200 1.8000 1.0400
Be 1.5700 1.0500 0.5900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [9.2838]
_cell_length_b [6.3704]
_cell_length_c [6.9797]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [CaY2BeO5]
_chemical_formula_sum '[Ca4 Y8 Be4 O20]'
_cell_volume [412.7938]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.1759 0.9182 0.9821 1
Y Y1 4 0.0213 0.4042 0.7459 1
Y Y2 4 0.1740 0.9276 0.5269 1
Be Be3 4 0.1031 0.1937 0.2482 1
O O4 4 0.0092 0.9781 0.2503 1
O O5 4 0.0720 0.3084 0.4463 1
O O6 4 0.0730 0.3186 0.0530 1
O O7 4 0.2196 0.6375 0.7490 1
O O8 4 0.2221 0.6641 0.2484 1
] | 4.027 | 0.053 | 0.6194 | 0.0569 |
MP | GaI3 | data_[Ga4I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.1510]
_cell_length_b [6.6935]
_cell_length_c [12.7116]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1419]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [GaI3]
_chemical_formula_sum '[Ga4 I12]'
_cell_volume [820.7648]
_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
[
Ga Ga0 4 0.1911 0.0032 0.0469 1
I I1 4 0.0011 0.7112 0.3897 1
I I2 4 0.3182 0.2334 0.9553 1
I I3 4 0.3239 0.7229 0.7018 1
] | 2.372 | 0.0 | 0.4935 | 0.0 |
MP | AgHgSBr | data_[Ag4Hg4S4Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Hg 2.0000 1.5000 1.2450
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [9.9631]
_cell_length_b [4.6775]
_cell_length_c [9.8047]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [AgHgSBr]
_chemical_formula_sum '[Ag4 Hg4 S4 Br4]'
_cell_volume [456.9258]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.0848 0.0000 0.2093 1
Hg Hg1 2 0.0000 0.5000 0.5000 1
Hg Hg2 2 0.2500 0.5000 0.7707 1
S S3 4 0.0083 0.5000 0.7457 1
Br Br4 2 0.2500 0.0000 0.4648 1
Br Br5 2 0.2500 0.0000 0.9876 1
] | 1.26 | 0.0 | 0.3586 | 0.0 |
MP | KZnPO4 | data_[K4Zn4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [8.7739]
_cell_length_b [9.1772]
_cell_length_c [5.3571]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [KZnPO4]
_chemical_formula_sum '[K4 Zn4 P4 O16]'
_cell_volume [431.3537]
_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 0.0029 0.2241 0.0268 1
Zn Zn1 4 0.1882 0.5893 0.0197 1
P P2 4 0.2091 0.4247 0.5233 1
O O3 4 0.0352 0.4086 0.5433 1
O O4 4 0.2220 0.9445 0.2907 1
O O5 4 0.2224 0.7879 0.8946 1
O O6 4 0.2461 0.0615 0.8660 1
] | 3.958 | 0.007 | 0.6152 | 0.0115 |
MP | Sr4NbCoO8 | data_[Sr8Nb2Co2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Nb 1.6000 1.4500 0.8200
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [5.6318]
_cell_length_b [12.8453]
_cell_length_c [5.5782]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Sr4NbCoO8]
_chemical_formula_sum '[Sr8 Nb2 Co2 O16]'
_cell_volume [403.5388]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.1450 0.5000 1
Sr Sr1 4 0.0000 0.3511 0.0000 1
Nb Nb2 2 0.0000 0.5000 0.5000 1
Co Co3 2 0.0000 0.0000 0.0000 1
O O4 8 0.2499 0.5000 0.2492 1
O O5 4 0.0000 0.1629 0.0000 1
O O6 4 0.0000 0.3399 0.5000 1
] | 1.447 | 0.006 | 0.3863 | 0.0101 |
MP | Nd4GeO8 | data_[Nd16Ge4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [18.2628]
_cell_length_b [7.5230]
_cell_length_c [5.7879]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Nd4GeO8]
_chemical_formula_sum '[Nd16 Ge4 O32]'
_cell_volume [795.2096]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 8 0.1022 0.0092 0.4803 1
Nd Nd1 4 0.0143 0.2500 0.9794 1
Nd Nd2 4 0.2170 0.2500 0.9586 1
Ge Ge3 4 0.1910 0.7500 0.9922 1
O O4 8 0.0060 0.5189 0.7438 1
O O5 8 0.2438 0.5606 0.0732 1
O O6 4 0.1159 0.7500 0.1926 1
O O7 4 0.1159 0.2500 0.7284 1
O O8 4 0.1252 0.2500 0.2248 1
O O9 4 0.1616 0.7500 0.6956 1
] | 3.623 | 0.0 | 0.5936 | 0.0 |
MP | Li4Mn2Si3O10 | data_[Li16Mn8Si12O40]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.3150]
_cell_length_b [5.4671]
_cell_length_c [17.2088]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.9189]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li4Mn2Si3O10]
_chemical_formula_sum '[Li16 Mn8 Si12 O40]'
_cell_volume [863.2801]
_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 0.1846 0.3944 0.2293 1
Li Li1 8 0.2458 0.0768 0.4474 1
Mn Mn2 8 0.1056 0.0919 0.0841 1
Si Si3 8 0.0618 0.4024 0.9009 1
Si Si4 4 0.0000 0.1163 0.7500 1
O O5 8 0.0718 0.1476 0.9522 1
O O6 8 0.0959 0.3155 0.8121 1
O O7 8 0.1001 0.4709 0.1114 1
O O8 8 0.1208 0.0394 0.2134 1
O O9 8 0.1957 0.4150 0.4352 1
] | 3.159 | 0.015 | 0.5605 | 0.021 |
MP | Ba4Al3Cu2F21 | data_[Ba16Al12Cu8F84]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Al 1.6100 1.2500 0.6750
Cu 1.9000 1.3500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.3801]
_cell_length_b [7.4811]
_cell_length_c [42.1676]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Ba4Al3Cu2F21]
_chemical_formula_sum '[Ba16 Al12 Cu8 F84]'
_cell_volume [1697.2119]
_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 0.1747 0.5037 0.4886 1
Ba Ba1 4 0.2357 0.5174 0.3801 1
Ba Ba2 4 0.2478 0.5129 0.6488 1
Ba Ba3 4 0.2480 0.2821 0.7642 1
Al Al4 4 0.1665 0.7915 0.5605 1
Al Al5 4 0.2358 0.9896 0.6803 1
Al Al6 4 0.2393 0.1886 0.3002 1
Cu Cu7 4 0.1805 0.2749 0.5663 1
Cu Cu8 4 0.2004 0.0093 0.4253 1
F F9 4 0.0005 0.9409 0.7863 1
F F10 4 0.0060 0.7091 0.0911 1
F F11 4 0.0063 0.3181 0.6047 1
F F12 4 0.0078 0.1664 0.1780 1
F F13 4 0.0151 0.8078 0.6759 1
F F14 4 0.0172 0.4986 0.9351 1
F F15 4 0.0183 0.0336 0.2836 1
F F16 4 0.0385 0.8177 0.1832 1
F F17 4 0.0394 0.6485 0.8199 1
F F18 4 0.0532 0.0848 0.0678 1
F F19 4 0.1080 0.7373 0.6015 1
F F20 4 0.1087 0.8647 0.3899 1
F F21 4 0.1391 0.1833 0.9495 1
F F22 4 0.1405 0.8338 0.9565 1
F F23 4 0.1697 0.7637 0.0263 1
F F24 4 0.1803 0.4189 0.0520 1
F F25 4 0.1870 0.8413 0.5175 1
F F26 4 0.2208 0.9820 0.7225 1
F F27 4 0.2325 0.3320 0.2661 1
F F28 4 0.2390 0.0728 0.3373 1
F F29 4 0.2478 0.0283 0.6384 1
] | 0.653 | 0.004 | 0.2435 | 0.0073 |
MP | BPH4NO4F | data_[B4P4H16N4O16F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [7.7076]
_cell_length_b [7.7076]
_cell_length_c [7.7076]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [BPH4NO4F]
_chemical_formula_sum '[B4 P4 H16 N4 O16 F4]'
_cell_volume [457.8885]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 4 0.1343 0.6343 0.8657 1
P P1 4 0.0985 0.4015 0.5985 1
H H2 12 0.0837 0.7498 0.3944 1
H H3 4 0.0453 0.9547 0.4547 1
N N4 4 0.1222 0.8778 0.3778 1
O O5 12 0.0409 0.2071 0.6109 1
O O6 4 0.0147 0.0147 0.0147 1
F F7 4 0.2403 0.7403 0.7597 1
] | 5.816 | 0.0 | 0.7112 | 0.0 |
MP | CaSm2O4 | data_[Ca8Sm16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sm 1.1700 1.8500 1.2290
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [9.9016]
_cell_length_b [9.9016]
_cell_length_c [9.9016]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [CaSm2O4]
_chemical_formula_sum '[Ca8 Sm16 O32]'
_cell_volume [970.7601]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.0000 0.0000 0.0000 1
Sm Sm1 16 0.1250 0.1250 0.6250 1
O O2 32 0.1136 0.1136 0.3864 1
] | 3.843 | 0.076 | 0.6079 | 0.0752 |
MP | P4S3I2 | data_[P16S12I8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.9472]
_cell_length_b [16.7592]
_cell_length_c [6.9589]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [P4S3I2]
_chemical_formula_sum '[P16 S12 I8]'
_cell_volume [1160.1130]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 8 0.0216 0.6491 0.9533 1
P P1 4 0.1327 0.7500 0.8095 1
P P2 4 0.2441 0.7500 0.2431 1
S S3 8 0.1107 0.6497 0.2336 1
S S4 4 0.1818 0.2500 0.4586 1
I I5 8 0.1455 0.5416 0.7780 1
] | 1.83 | 0.018 | 0.4357 | 0.0243 |
MP | MgNb2(PbO3)3 | data_[Mg1Nb2Pb3O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Nb 1.6000 1.4500 0.8200
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.1271]
_cell_length_b [5.7847]
_cell_length_c [9.2108]
_cell_angle_alpha [71.8939]
_cell_angle_beta [89.4307]
_cell_angle_gamma [89.6503]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MgNb2(PbO3)3]
_chemical_formula_sum '[Mg1 Nb2 Pb3 O9]'
_cell_volume [208.9986]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 1 0.4822 0.4805 0.0066 1
Nb Nb1 1 0.4526 0.8203 0.3481 1
Nb Nb2 1 0.5215 0.1635 0.6685 1
Pb Pb3 1 0.8981 0.9425 0.0152 1
Pb Pb4 1 0.9483 0.3380 0.2870 1
Pb Pb5 1 0.9965 0.6273 0.7288 1
O O6 1 0.4967 0.4915 0.5000 1
O O7 1 0.4967 0.3386 0.8217 1
O O8 1 0.4968 0.9902 0.5053 1
O O9 1 0.5036 0.8418 0.8295 1
O O10 1 0.5154 0.1475 0.1836 1
O O11 1 0.5178 0.6651 0.1787 1
O O12 1 0.9886 0.5175 0.0041 1
O O13 1 0.9941 0.1625 0.6680 1
O O14 1 0.9945 0.8255 0.3377 1
] | 2.319 | 0.032 | 0.4883 | 0.0383 |
MP | Ca(MnN)4 | data_[Ca12Mn48N48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [10.6303]
_cell_length_b [10.6303]
_cell_length_c [10.6303]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [Ca(MnN)4]
_chemical_formula_sum '[Ca12 Mn48 N48]'
_cell_volume [1201.2479]
_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
[
Ca Ca0 8 0.2183 0.2183 0.2183 1
Ca Ca1 4 0.0000 0.0000 0.5000 1
Mn Mn2 24 0.0192 0.6375 0.7409 1
Mn Mn3 24 0.0339 0.6049 0.2758 1
N N4 24 0.0101 0.2500 0.6183 1
N N5 24 0.0420 0.7235 0.1321 1
] | 0.038 | 0.034 | 0.0304 | 0.0402 |
MP | Te2Mo | data_[Te8Mo4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.5587]
_cell_length_b [3.5587]
_cell_length_c [40.6933]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Te2Mo]
_chemical_formula_sum '[Te8 Mo4]'
_cell_volume [446.3122]
_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 0.3333 0.6667 0.2384 1
Te Te1 2 0.3333 0.6667 0.8612 1
Te Te2 2 0.3333 0.6667 0.3273 1
Te Te3 2 0.3333 0.6667 0.9502 1
Mo Mo4 2 0.3333 0.6667 0.0943 1
Mo Mo5 2 0.3333 0.6667 0.7172 1
] | 1.163 | 0.006 | 0.343 | 0.0101 |
MP | Na3TmCl6 | data_[Na12Tm4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Tm 1.2500 1.7500 1.0950
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.5556]
_cell_length_b [10.5556]
_cell_length_c [10.5556]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Na3TmCl6]
_chemical_formula_sum '[Na12 Tm4 Cl24]'
_cell_volume [1176.0955]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.2500 0.2500 0.2500 1
Na Na1 4 0.0000 0.0000 0.5000 1
Tm Tm2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2446 1
] | 2.525 | 0.129 | 0.5079 | 0.1127 |
MP | PH10C2NO4 | data_[P4H40C8N4O16]
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 [P2_1/c]
_cell_length_a [6.8590]
_cell_length_b [9.4945]
_cell_length_c [9.6596]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.9428]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PH10C2NO4]
_chemical_formula_sum '[P4 H40 C8 N4 O16]'
_cell_volume [628.2315]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.2552 0.6754 0.5207 1
H H1 4 0.0730 0.2061 0.8119 1
H H2 4 0.1203 0.1574 0.5720 1
H H3 4 0.1767 0.0058 0.6769 1
H H4 4 0.1963 0.1001 0.1788 1
H H5 4 0.2416 0.7125 0.8158 1
H H6 4 0.2845 0.0941 0.3561 1
H H7 4 0.3081 0.1556 0.8555 1
H H8 4 0.3709 0.1128 0.6161 1
H H9 4 0.4398 0.1574 0.2263 1
H H10 2 0.0000 0.0000 0.0000 1
H H11 2 0.5000 0.0000 0.0000 1
C C12 4 0.2217 0.1131 0.6517 1
C C13 4 0.2894 0.1522 0.2584 1
N N14 4 0.2171 0.2020 0.7785 1
O O15 4 0.1256 0.5634 0.4437 1
O O16 4 0.1723 0.7292 0.6545 1
O O17 4 0.2709 0.6934 0.9186 1
O O18 4 0.4653 0.6143 0.5478 1
] | 5.689 | 0.065 | 0.7056 | 0.0667 |
MP | NaH6CSNO3 | data_[Na18H108C18S18N18O54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [17.6209]
_cell_length_b [17.6209]
_cell_length_c [9.9915]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [NaH6CSNO3]
_chemical_formula_sum '[Na18 H108 C18 S18 N18 O54]'
_cell_volume [2686.6759]
_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
[
Na Na0 18 0.0372 0.6090 0.4295 1
H H1 18 0.0319 0.7520 0.2837 1
H H2 18 0.0339 0.4236 0.3133 1
H H3 18 0.0762 0.1891 0.8621 1
H H4 18 0.0894 0.1917 0.6340 1
H H5 18 0.0910 0.5508 0.1642 1
H H6 18 0.1050 0.5485 0.6732 1
C C7 18 0.0385 0.0879 0.2580 1
S S8 18 0.0878 0.2007 0.2538 1
N N9 18 0.0395 0.0903 0.7414 1
O O10 18 0.0121 0.3088 0.6933 1
O O11 18 0.0819 0.5384 0.2606 1
O O12 18 0.0888 0.5328 0.5794 1
] | 2.97 | 0.046 | 0.5458 | 0.0509 |
MP | MgH12(I4O3)2 | data_[Mg1H12I8O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.7312]
_cell_length_b [9.1270]
_cell_length_c [9.6841]
_cell_angle_alpha [63.8560]
_cell_angle_beta [67.6271]
_cell_angle_gamma [77.0284]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MgH12(I4O3)2]
_chemical_formula_sum '[Mg1 H12 I8 O6]'
_cell_volume [565.9222]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 1 0.0000 0.0000 0.0000 1
H H1 2 0.0973 0.3083 0.7695 1
H H2 2 0.1427 0.7663 0.8688 1
H H3 2 0.2035 0.9491 0.2034 1
H H4 2 0.2109 0.1873 0.6842 1
H H5 2 0.2838 0.1009 0.0398 1
H H6 2 0.2886 0.7668 0.9475 1
I I7 2 0.0339 0.3569 0.2604 1
I I8 2 0.2607 0.6357 0.4313 1
I I9 2 0.3630 0.1059 0.4298 1
I I10 2 0.4650 0.3781 0.8713 1
O O11 2 0.1298 0.1926 0.7887 1
O O12 2 0.1755 0.8239 0.9194 1
O O13 2 0.1917 0.0171 0.0960 1
] | 1.346 | 0.017 | 0.3716 | 0.0232 |
MP | Na9LiFe10(SiO3)20 | data_[Na9Li1Fe10Si20O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.8086]
_cell_length_b [10.3837]
_cell_length_c [11.2503]
_cell_angle_alpha [94.8632]
_cell_angle_beta [98.2565]
_cell_angle_gamma [99.1118]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na9LiFe10(SiO3)20]
_chemical_formula_sum '[Na9 Li1 Fe10 Si20 O60]'
_cell_volume [1112.8547]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.0094 0.2873 0.0187 1
Na Na1 1 0.1906 0.5124 0.3812 1
Na Na2 1 0.2093 0.0874 0.4186 1
Na Na3 1 0.3906 0.3126 0.7813 1
Na Na4 1 0.4093 0.8874 0.8188 1
Na Na5 1 0.6095 0.6875 0.2187 1
Na Na6 1 0.7907 0.9126 0.5813 1
Na Na7 1 0.8094 0.4874 0.6187 1
Na Na8 1 0.9907 0.7127 0.9814 1
Li Li9 1 0.5927 0.1210 0.1855 1
Fe Fe10 1 0.0702 0.0308 0.1404 1
Fe Fe11 1 0.1299 0.7692 0.2594 1
Fe Fe12 1 0.2704 0.8311 0.5403 1
Fe Fe13 1 0.3297 0.5690 0.6595 1
Fe Fe14 1 0.4703 0.6311 0.9407 1
Fe Fe15 1 0.5295 0.3681 0.0597 1
Fe Fe16 1 0.6701 0.4306 0.3403 1
Fe Fe17 1 0.7296 0.1686 0.4586 1
Fe Fe18 1 0.8701 0.2309 0.7405 1
Fe Fe19 1 0.9297 0.9691 0.8597 1
Si Si20 1 0.0607 0.3186 0.5403 1
Si Si21 1 0.0746 0.7236 0.7307 1
Si Si22 1 0.1253 0.0764 0.6693 1
Si Si23 1 0.1391 0.4813 0.8596 1
Si Si24 1 0.2608 0.1188 0.9404 1
Si Si25 1 0.2749 0.5235 0.1307 1
Si Si26 1 0.3261 0.8772 0.0692 1
Si Si27 1 0.3396 0.2803 0.2593 1
Si Si28 1 0.4616 0.9196 0.3392 1
Si Si29 1 0.4747 0.3236 0.5306 1
Si Si30 1 0.5254 0.6767 0.4690 1
Si Si31 1 0.5392 0.0814 0.6601 1
Si Si32 1 0.6609 0.7188 0.7404 1
Si Si33 1 0.6741 0.1232 0.9323 1
Si Si34 1 0.7254 0.4765 0.8693 1
Si Si35 1 0.7387 0.8817 0.0603 1
Si Si36 1 0.8608 0.5186 0.1406 1
Si Si37 1 0.8747 0.9235 0.3308 1
Si Si38 1 0.9243 0.2756 0.2686 1
Si Si39 1 0.9391 0.6812 0.4595 1
O O40 1 0.0289 0.9354 0.2875 1
O O41 1 0.0461 0.2981 0.3903 1
O O42 1 0.0498 0.3349 0.8190 1
O O43 1 0.0499 0.5913 0.8042 1
O O44 1 0.0520 0.8438 0.8234 1
O O45 1 0.0972 0.7088 0.4239 1
O O46 1 0.1028 0.0913 0.9759 1
O O47 1 0.1480 0.9562 0.5765 1
O O48 1 0.1500 0.2087 0.5957 1
O O49 1 0.1501 0.4649 0.5808 1
O O50 1 0.1526 0.5018 0.0095 1
O O51 1 0.1717 0.8645 0.1127 1
O O52 1 0.2288 0.7356 0.6873 1
O O53 1 0.2475 0.0982 0.7904 1
O O54 1 0.2492 0.1345 0.2191 1
O O55 1 0.2512 0.3911 0.2043 1
O O56 1 0.2522 0.6438 0.2235 1
O O57 1 0.2971 0.5088 0.8240 1
O O58 1 0.3038 0.8918 0.3757 1
O O59 1 0.3481 0.7563 0.9768 1
O O60 1 0.3498 0.2653 0.9808 1
O O61 1 0.3499 0.0088 0.9951 1
O O62 1 0.3528 0.3018 0.4092 1
O O63 1 0.3712 0.6645 0.5125 1
O O64 1 0.4290 0.5354 0.0875 1
O O65 1 0.4491 0.9006 0.1895 1
O O66 1 0.4500 0.9352 0.6191 1
O O67 1 0.4500 0.1913 0.6041 1
O O68 1 0.4521 0.4438 0.6234 1
O O69 1 0.4981 0.3041 0.2234 1
O O70 1 0.5029 0.6912 0.7760 1
O O71 1 0.5479 0.5561 0.3764 1
O O72 1 0.5501 0.8092 0.3956 1
O O73 1 0.5512 0.0666 0.3768 1
O O74 1 0.5528 0.1022 0.8101 1
O O75 1 0.5714 0.4639 0.9128 1
O O76 1 0.6290 0.3356 0.4872 1
O O77 1 0.6474 0.6982 0.5904 1
O O78 1 0.6490 0.9920 0.0068 1
O O79 1 0.6498 0.7352 0.0190 1
O O80 1 0.6508 0.2414 0.0272 1
O O81 1 0.6968 0.1086 0.6235 1
O O82 1 0.7027 0.4911 0.1762 1
O O83 1 0.7479 0.3561 0.7766 1
O O84 1 0.7500 0.8651 0.7810 1
O O85 1 0.7501 0.6087 0.7958 1
O O86 1 0.7527 0.9014 0.2100 1
O O87 1 0.7682 0.2612 0.3093 1
O O88 1 0.8280 0.1356 0.8880 1
O O89 1 0.8474 0.4979 0.9906 1
O O90 1 0.8498 0.5346 0.4189 1
O O91 1 0.8499 0.7912 0.4043 1
O O92 1 0.8524 0.0438 0.4238 1
O O93 1 0.8966 0.9089 0.0240 1
O O94 1 0.9026 0.2912 0.5759 1
O O95 1 0.9484 0.1560 0.1762 1
O O96 1 0.9498 0.4085 0.1960 1
O O97 1 0.9502 0.6650 0.1810 1
O O98 1 0.9525 0.7017 0.6094 1
O O99 1 0.9711 0.0645 0.7127 1
] | 2.745 | 0.004 | 0.5273 | 0.0073 |
MP | LiMn2P2HO9 | data_[Li2Mn4P4H2O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.1633]
_cell_length_b [6.8398]
_cell_length_c [8.9315]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2880]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [LiMn2P2HO9]
_chemical_formula_sum '[Li2 Mn4 P4 H2 O18]'
_cell_volume [359.5015]
_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 0.0109 0.7500 0.8542 1
Mn Mn1 2 0.4721 0.7500 0.2935 1
Mn Mn2 2 0.5000 0.0000 0.0000 1
P P3 2 0.0948 0.2500 0.8042 1
P P4 2 0.4416 0.7500 0.6628 1
H H5 2 0.0720 0.7500 0.5129 1
O O6 4 0.1637 0.0623 0.9066 1
O O7 4 0.4721 0.0687 0.2351 1
O O8 2 0.1592 0.7500 0.2777 1
O O9 2 0.1690 0.7500 0.6226 1
O O10 2 0.2022 0.2500 0.6669 1
O O11 2 0.4134 0.7500 0.0600 1
O O12 2 0.4716 0.2500 0.4801 1
] | 0.713 | 0.03 | 0.2572 | 0.0364 |
MP | MgAl2O4 | data_[Mg6Al12O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [5.7634]
_cell_length_b [5.7634]
_cell_length_c [14.1845]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [MgAl2O4]
_chemical_formula_sum '[Mg6 Al12 O24]'
_cell_volume [408.0432]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 1 0.0000 0.0000 0.3779 1
Mg Mg1 1 0.0000 0.0000 0.6212 1
Mg Mg2 1 0.0000 0.0000 0.9985 1
Mg Mg3 1 0.3333 0.6667 0.9550 1
Mg Mg4 1 0.6667 0.3333 0.2905 1
Mg Mg5 1 0.6667 0.3333 0.6641 1
Al Al6 3 0.1692 0.3384 0.1681 1
Al Al7 3 0.3238 0.1619 0.8342 1
Al Al8 3 0.5028 0.0057 0.4996 1
Al Al9 1 0.3333 0.6667 0.3355 1
Al Al10 1 0.3333 0.6667 0.7143 1
Al Al11 1 0.6667 0.3333 0.0435 1
O O12 3 0.0384 0.5192 0.2464 1
O O13 3 0.1530 0.3060 0.9065 1
O O14 3 0.1871 0.3743 0.4219 1
O O15 3 0.3272 0.1636 0.0912 1
O O16 3 0.3589 0.1794 0.5704 1
O O17 3 0.5069 0.0138 0.7580 1
O O18 1 0.0000 0.0000 0.2331 1
O O19 1 0.0000 0.0000 0.7600 1
O O20 1 0.3333 0.6667 0.0962 1
O O21 1 0.3333 0.6667 0.5831 1
O O22 1 0.6667 0.3333 0.4266 1
O O23 1 0.6667 0.3333 0.9119 1
] | 4.254 | 0.027 | 0.6329 | 0.0335 |
MP | CsB5O8 | data_[Cs4B20O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.1335]
_cell_length_b [9.7083]
_cell_length_c [8.4486]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsB5O8]
_chemical_formula_sum '[Cs4 B20 O32]'
_cell_volume [667.1220]
_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 0.0393 0.7500 0.2900 1
B B1 8 0.2269 0.6373 0.8482 1
B B2 8 0.2445 0.0288 0.0848 1
B B3 4 0.0873 0.2500 0.1183 1
O O4 8 0.1381 0.1277 0.0321 1
O O5 8 0.1849 0.5358 0.7335 1
O O6 8 0.2130 0.0842 0.4960 1
O O7 4 0.0969 0.7500 0.8772 1
O O8 4 0.1534 0.2500 0.2869 1
] | 5.655 | 0.017 | 0.7041 | 0.0232 |
MP | Ba4In6O13 | data_[Ba16In24O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Iba2]
_cell_length_a [12.0443]
_cell_length_b [21.4030]
_cell_length_c [5.8818]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [45]
_chemical_formula_structural [Ba4In6O13]
_chemical_formula_sum '[Ba16 In24 O52]'
_cell_volume [1516.2408]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.1243 0.6629 0.4966 1
Ba Ba1 8 0.1286 0.1563 0.9944 1
In In2 8 0.1087 0.4532 0.4914 1
In In3 8 0.1240 0.2496 0.4973 1
In In4 8 0.1257 0.9622 0.9430 1
O O5 8 0.0021 0.2433 0.2435 1
O O6 8 0.0792 0.4543 0.1210 1
O O7 8 0.1206 0.3562 0.5186 1
O O8 8 0.1248 0.8671 0.0016 1
O O9 8 0.2176 0.0342 0.1047 1
O O10 8 0.2496 0.2469 0.7472 1
O O11 4 0.0000 0.0000 0.2170 1
] | 0.44 | 0.024 | 0.1884 | 0.0305 |
MP | Na2H6Pt | data_[Na8H24Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.3720]
_cell_length_b [7.3720]
_cell_length_c [7.3720]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Na2H6Pt]
_chemical_formula_sum '[Na8 H24 Pt4]'
_cell_volume [400.6442]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.2500 0.2500 0.2500 1
H H1 24 0.0000 0.0000 0.2238 1
Pt Pt2 4 0.0000 0.0000 0.0000 1
] | 3.616 | 0.0 | 0.5931 | 0.0 |
MP | Al2HgS4 | data_[Al4Hg2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Hg 2.0000 1.5000 1.2450
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [5.6334]
_cell_length_b [5.6334]
_cell_length_c [10.3192]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Al2HgS4]
_chemical_formula_sum '[Al4 Hg2 S8]'
_cell_volume [327.4851]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 2 0.0000 0.0000 0.5000 1
Al Al1 2 0.0000 0.5000 0.7500 1
Hg Hg2 2 0.0000 0.0000 0.0000 1
S S3 8 0.2186 0.7669 0.6354 1
] | 2.024 | 0.0 | 0.4578 | 0.0 |
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