Database
stringclasses 1
value | Reduced Formula
stringlengths 1
22
| CIF
stringlengths 841
6.86k
| Bandgap (eV)
stringlengths 3
5
| norm_Bandgap
stringlengths 3
22
|
|---|---|---|---|---|
MP | Ba8Sb6S17 | data_[Ba32Sb24S68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [11.6183]
_cell_length_b [14.0155]
_cell_length_c [22.8895]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0685]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Ba8Sb6S17]
_chemical_formula_sum '[Ba32 Sb24 S68]'
_cell_volume [3726.5831]
_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 0.1429 0.1586 0.1145 1
Ba Ba1 4 0.1796 0.1617 0.6157 1
Ba Ba2 4 0.2008 0.4840 0.1182 1
Ba Ba3 4 0.2287 0.1691 0.9103 1
Ba Ba4 4 0.2403 0.4952 0.3985 1
Ba Ba5 4 0.2428 0.1576 0.4297 1
Ba Ba6 2 0.0000 0.3432 0.7500 1
Ba Ba7 2 0.5000 0.1530 0.2500 1
Ba Ba8 2 0.5000 0.1693 0.7500 1
Ba Ba9 2 0.5000 0.4972 0.7500 1
Sb Sb10 4 0.0196 0.3470 0.5058 1
Sb Sb11 4 0.1543 0.3209 0.2768 1
Sb Sb12 4 0.1584 0.0016 0.7798 1
Sb Sb13 4 0.4319 0.0171 0.0751 1
Sb Sb14 4 0.4381 0.3083 0.0757 1
Sb Sb15 4 0.4643 0.3326 0.5910 1
S S16 4 0.0072 0.1744 0.5030 1
S S17 4 0.0174 0.3572 0.8865 1
S S18 4 0.0363 0.3344 0.3669 1
S S19 4 0.0451 0.0029 0.8704 1
S S20 4 0.1758 0.1710 0.7600 1
S S21 4 0.1941 0.4903 0.2578 1
S S22 4 0.2318 0.3558 0.5122 1
S S23 4 0.2476 0.0209 0.0204 1
S S24 4 0.2638 0.3324 0.0146 1
S S25 4 0.3322 0.3274 0.6728 1
S S26 4 0.3359 0.2953 0.3297 1
S S27 4 0.3371 0.2893 0.1682 1
S S28 4 0.3407 0.0021 0.1705 1
S S29 4 0.3447 0.0074 0.3333 1
S S30 4 0.3722 0.3249 0.8400 1
S S31 4 0.4633 0.1528 0.5495 1
S S32 4 0.4865 0.4744 0.1027 1
] | 1.688 | 0.18621070049641478 |
MP | LiP3W2O13 | data_[Li4P12W8O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
P 2.1900 1.0000 0.5500
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.4869]
_cell_length_b [22.6367]
_cell_length_c [8.8318]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.2808]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiP3W2O13]
_chemical_formula_sum '[Li4 P12 W8 O52]'
_cell_volume [1031.8919]
_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 0.0247 0.1504 0.2899 1
P P1 4 0.0198 0.5994 0.8008 1
P P2 4 0.3571 0.7042 0.5802 1
P P3 4 0.4638 0.0840 0.3461 1
W W4 4 0.2549 0.2080 0.0424 1
W W5 4 0.4446 0.5648 0.7219 1
O O6 4 0.0572 0.7056 0.4456 1
O O7 4 0.0611 0.1604 0.7924 1
O O8 4 0.1326 0.5593 0.7281 1
O O9 4 0.1624 0.2210 0.4415 1
O O10 4 0.1890 0.0661 0.7049 1
O O11 4 0.2461 0.6123 0.0225 1
O O12 4 0.2621 0.5636 0.4744 1
O O13 4 0.3124 0.1249 0.1740 1
O O14 4 0.3540 0.0846 0.4588 1
O O15 4 0.4184 0.6920 0.4374 1
O O16 4 0.4547 0.6553 0.7303 1
O O17 4 0.4853 0.7373 0.1828 1
O O18 4 0.4964 0.0230 0.2899 1
] | 3.318 | 0.36602316602316604 |
MP | Na2Zn(SiO3)2 | data_[Na8Zn4Si8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
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 [6.2446]
_cell_length_b [9.6387]
_cell_length_c [10.0453]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.6152]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na2Zn(SiO3)2]
_chemical_formula_sum '[Na8 Zn4 Si8 O24]'
_cell_volume [603.9916]
_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 0.0642 0.3211 0.6038 1
Zn Zn1 4 0.0000 0.2758 0.2500 1
Si Si2 8 0.1511 0.0098 0.6379 1
O O3 8 0.1535 0.3838 0.3909 1
O O4 8 0.2268 0.1434 0.1889 1
O O5 4 0.0000 0.0000 0.0000 1
O O6 4 0.0000 0.0853 0.7500 1
] | 3.612 | 0.39845559845559847 |
MP | SrPrVO4 | data_[Sr2Pr2V2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Pr 1.1300 1.8500 1.0600
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [3.9125]
_cell_length_b [3.9125]
_cell_length_c [12.6846]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [SrPrVO4]
_chemical_formula_sum '[Sr2 Pr2 V2 O8]'
_cell_volume [194.1664]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.0000 0.6456 1
Pr Pr1 2 0.0000 0.0000 0.3579 1
V V2 2 0.0000 0.0000 0.0030 1
O O3 4 0.0000 0.5000 0.4923 1
O O4 2 0.0000 0.0000 0.1746 1
O O5 2 0.0000 0.0000 0.8343 1
] | 0.034 | 0.0037506894649751796 |
MP | CoBi6(SO8)2 | data_[Co2Bi12S4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
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]
_cell_length_a [11.4094]
_cell_length_b [5.6639]
_cell_length_c [11.7243]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.0430]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [CoBi6(SO8)2]
_chemical_formula_sum '[Co2 Bi12 S4 O32]'
_cell_volume [754.7130]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 1 0.0000 0.3474 0.5000 1
Co Co1 1 0.5000 0.8941 0.0000 1
Bi Bi2 2 0.0053 0.3741 0.1546 1
Bi Bi3 2 0.1707 0.8707 0.9794 1
Bi Bi4 2 0.1723 0.9475 0.6616 1
Bi Bi5 2 0.3294 0.3722 0.5225 1
Bi Bi6 2 0.3320 0.4515 0.8402 1
Bi Bi7 2 0.4917 0.8755 0.3459 1
S S8 2 0.1323 0.8255 0.3529 1
S S9 2 0.3657 0.3256 0.1512 1
O O10 2 0.0502 0.0298 0.3715 1
O O11 2 0.0732 0.6009 0.3844 1
O O12 2 0.1473 0.1126 0.8288 1
O O13 2 0.1488 0.2995 0.5890 1
O O14 2 0.1494 0.6086 0.8348 1
O O15 2 0.1555 0.8159 0.2313 1
O O16 2 0.2427 0.8592 0.4308 1
O O17 2 0.2569 0.3545 0.0710 1
O O18 2 0.3399 0.3141 0.2719 1
O O19 2 0.3535 0.1092 0.6671 1
O O20 2 0.3545 0.7996 0.9150 1
O O21 2 0.3545 0.6159 0.6728 1
O O22 2 0.4265 0.0986 0.1223 1
O O23 2 0.4478 0.5277 0.1332 1
O O24 1 0.0000 0.1403 0.0000 1
O O25 1 0.0000 0.6198 0.0000 1
O O26 1 0.5000 0.1212 0.5000 1
O O27 1 0.5000 0.6407 0.5000 1
] | 2.319 | 0.255819084390513 |
MP | Ba3SrTa2O9 | data_[Ba6Sr2Ta4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [6.0954]
_cell_length_b [6.0954]
_cell_length_c [15.9901]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ba3SrTa2O9]
_chemical_formula_sum '[Ba6 Sr2 Ta4 O18]'
_cell_volume [514.4989]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.3333 0.6667 0.8766 1
Ba Ba1 2 0.0000 0.0000 0.2500 1
Sr Sr2 2 0.0000 0.0000 0.0000 1
Ta Ta3 4 0.3333 0.6667 0.1563 1
O O4 12 0.1736 0.3471 0.1015 1
O O5 6 0.0360 0.5180 0.2500 1
] | 3.8 | 0.41919470490899063 |
MP | LaCeF6 | data_[La2Ce2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ce 1.1200 1.8500 1.0800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [7.4212]
_cell_length_b [4.0858]
_cell_length_c [7.3634]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [LaCeF6]
_chemical_formula_sum '[La2 Ce2 F12]'
_cell_volume [223.2709]
_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
[
La La0 2 0.0000 0.0000 0.3296 1
Ce Ce1 2 0.5000 0.0000 0.6722 1
F F2 4 0.1726 0.0000 0.6668 1
F F3 4 0.3297 0.0000 0.3322 1
F F4 2 0.0000 0.0000 0.9994 1
F F5 2 0.5000 0.0000 0.0008 1
] | 0.144 | 0.01588527302813017 |
MP | Sr3CaTi2Mn2O10 | data_[Sr24Ca8Ti16Mn16O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [11.1511]
_cell_length_b [11.3522]
_cell_length_c [17.6583]
_cell_angle_alpha [108.6785]
_cell_angle_beta [108.2205]
_cell_angle_gamma [90.0129]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sr3CaTi2Mn2O10]
_chemical_formula_sum '[Sr24 Ca8 Ti16 Mn16 O80]'
_cell_volume [1998.9081]
_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 1 0.0562 0.8001 0.1113 1
Sr Sr1 1 0.0582 0.3023 0.6162 1
Sr Sr2 1 0.0587 0.8022 0.6162 1
Sr Sr3 1 0.1932 0.4376 0.3850 1
Sr Sr4 1 0.1942 0.9372 0.3869 1
Sr Sr5 1 0.3058 0.5619 0.1112 1
Sr Sr6 1 0.3072 0.0636 0.6135 1
Sr Sr7 1 0.3083 0.5630 0.6149 1
Sr Sr8 1 0.4434 0.1978 0.3851 1
Sr Sr9 1 0.4435 0.2004 0.8871 1
Sr Sr10 1 0.4447 0.7002 0.3872 1
Sr Sr11 1 0.5552 0.2997 0.1113 1
Sr Sr12 1 0.5561 0.7999 0.1116 1
Sr Sr13 1 0.5582 0.8022 0.6163 1
Sr Sr14 1 0.5585 0.3022 0.6159 1
Sr Sr15 1 0.6938 0.4377 0.3869 1
Sr Sr16 1 0.6949 0.9380 0.3877 1
Sr Sr17 1 0.8064 0.5613 0.1111 1
Sr Sr18 1 0.8066 0.0623 0.1112 1
Sr Sr19 1 0.8072 0.5634 0.6135 1
Sr Sr20 1 0.8084 0.0633 0.6152 1
Sr Sr21 1 0.9436 0.7009 0.8869 1
Sr Sr22 1 0.9439 0.1993 0.3871 1
Sr Sr23 1 0.9445 0.6998 0.3877 1
Ca Ca24 1 0.0544 0.2942 0.1095 1
Ca Ca25 1 0.1920 0.4339 0.8896 1
Ca Ca26 1 0.1939 0.9345 0.8902 1
Ca Ca27 1 0.3028 0.0654 0.1090 1
Ca Ca28 1 0.4434 0.7060 0.8891 1
Ca Ca29 1 0.6921 0.9343 0.8899 1
Ca Ca30 1 0.6928 0.4338 0.8896 1
Ca Ca31 1 0.9441 0.2060 0.8896 1
Ti Ti32 1 0.0002 0.0007 0.9971 1
Ti Ti33 1 0.0004 0.5001 0.5004 1
Ti Ti34 1 0.2468 0.2482 0.9980 1
Ti Ti35 1 0.2498 0.2510 0.5001 1
Ti Ti36 1 0.2499 0.7499 0.5004 1
Ti Ti37 1 0.2502 0.7502 0.9981 1
Ti Ti38 1 0.4979 0.4994 0.9964 1
Ti Ti39 1 0.4980 0.9981 0.9981 1
Ti Ti40 1 0.4992 0.4997 0.5002 1
Ti Ti41 1 0.5003 0.0007 0.5005 1
Ti Ti42 1 0.7468 0.7486 0.9970 1
Ti Ti43 1 0.7494 0.2504 0.5005 1
Ti Ti44 1 0.7498 0.7507 0.5007 1
Ti Ti45 1 0.7516 0.2489 0.9977 1
Ti Ti46 1 0.9990 0.4972 0.9984 1
Ti Ti47 1 0.9999 0.0004 0.5006 1
Mn Mn48 1 0.1102 0.0980 0.7545 1
Mn Mn49 1 0.1107 0.5926 0.2470 1
Mn Mn50 1 0.1134 0.0985 0.2478 1
Mn Mn51 1 0.1149 0.5966 0.7535 1
Mn Mn52 1 0.3575 0.3986 0.2469 1
Mn Mn53 1 0.3607 0.9049 0.2470 1
Mn Mn54 1 0.3612 0.9027 0.7529 1
Mn Mn55 1 0.3620 0.4082 0.7540 1
Mn Mn56 1 0.6079 0.0966 0.2474 1
Mn Mn57 1 0.6103 0.5979 0.7541 1
Mn Mn58 1 0.6114 0.5962 0.2487 1
Mn Mn59 1 0.6152 0.0965 0.7534 1
Mn Mn60 1 0.8615 0.4025 0.7531 1
Mn Mn61 1 0.8616 0.9028 0.2488 1
Mn Mn62 1 0.8623 0.9084 0.7544 1
Mn Mn63 1 0.8637 0.4022 0.2485 1
O O64 1 0.0744 0.0823 0.6265 1
O O65 1 0.0746 0.5864 0.1222 1
O O66 1 0.0767 0.5824 0.6257 1
O O67 1 0.0798 0.0931 0.1226 1
O O68 1 0.1255 0.1202 0.9844 1
O O69 1 0.1272 0.6225 0.4910 1
O O70 1 0.1275 0.1236 0.4918 1
O O71 1 0.1277 0.6192 0.9851 1
O O72 1 0.1363 0.8767 0.5096 1
O O73 1 0.1366 0.3774 0.5098 1
O O74 1 0.1366 0.3748 0.0126 1
O O75 1 0.1418 0.8817 0.0117 1
O O76 1 0.1699 0.4174 0.2410 1
O O77 1 0.1788 0.9294 0.7593 1
O O78 1 0.1791 0.9285 0.2489 1
O O79 1 0.1793 0.4269 0.7592 1
O O80 1 0.2014 0.7063 0.3747 1
O O81 1 0.2016 0.2208 0.8758 1
O O82 1 0.2017 0.2100 0.3760 1
O O83 1 0.2054 0.7210 0.8751 1
O O84 1 0.3234 0.7910 0.6253 1
O O85 1 0.3251 0.2947 0.6266 1
O O86 1 0.3253 0.7862 0.1223 1
O O87 1 0.3256 0.2801 0.1222 1
O O88 1 0.3726 0.1112 0.9851 1
O O89 1 0.3755 0.6157 0.9833 1
O O90 1 0.3774 0.6180 0.4916 1
O O91 1 0.3776 0.1186 0.4918 1
O O92 1 0.3857 0.3839 0.0088 1
O O93 1 0.3865 0.8822 0.5094 1
O O94 1 0.3866 0.3821 0.5100 1
O O95 1 0.3870 0.8835 0.0102 1
O O96 1 0.4196 0.0741 0.2408 1
O O97 1 0.4267 0.5823 0.7582 1
O O98 1 0.4285 0.5684 0.2489 1
O O99 1 0.4302 0.0698 0.7505 1
O O100 1 0.4484 0.4162 0.3752 1
O O101 1 0.4512 0.9186 0.3747 1
O O102 1 0.4571 0.9068 0.8753 1
O O103 1 0.4589 0.4118 0.8753 1
O O104 1 0.5741 0.5822 0.6263 1
O O105 1 0.5745 0.5846 0.1222 1
O O106 1 0.5759 0.0842 0.1218 1
O O107 1 0.5764 0.0824 0.6255 1
O O108 1 0.6246 0.6209 0.9840 1
O O109 1 0.6269 0.1232 0.4912 1
O O110 1 0.6272 0.6234 0.4917 1
O O111 1 0.6287 0.1189 0.9855 1
O O112 1 0.6359 0.3772 0.5096 1
O O113 1 0.6361 0.8756 0.0086 1
O O114 1 0.6362 0.8773 0.5097 1
O O115 1 0.6388 0.3765 0.0085 1
O O116 1 0.6786 0.9292 0.2495 1
O O117 1 0.6789 0.4292 0.7592 1
O O118 1 0.6795 0.9268 0.7593 1
O O119 1 0.6806 0.4276 0.2487 1
O O120 1 0.6983 0.2083 0.3749 1
O O121 1 0.7007 0.7091 0.3759 1
O O122 1 0.7034 0.7211 0.8751 1
O O123 1 0.7076 0.2204 0.8747 1
O O124 1 0.8230 0.2912 0.6254 1
O O125 1 0.8242 0.7888 0.1221 1
O O126 1 0.8249 0.7947 0.6267 1
O O127 1 0.8306 0.2886 0.1224 1
O O128 1 0.8724 0.6101 0.9848 1
O O129 1 0.8772 0.1165 0.9842 1
O O130 1 0.8773 0.1184 0.4917 1
O O131 1 0.8776 0.6185 0.4922 1
O O132 1 0.8863 0.3820 0.5097 1
O O133 1 0.8865 0.8825 0.5102 1
O O134 1 0.8880 0.8853 0.0092 1
O O135 1 0.8915 0.3793 0.0103 1
O O136 1 0.9264 0.0824 0.7582 1
O O137 1 0.9293 0.5727 0.2496 1
O O138 1 0.9299 0.5697 0.7505 1
O O139 1 0.9311 0.0712 0.2490 1
O O140 1 0.9508 0.9170 0.3760 1
O O141 1 0.9515 0.4167 0.3759 1
O O142 1 0.9590 0.4063 0.8758 1
O O143 1 0.9607 0.9129 0.8758 1
] | 0.783 | 0.08637617209045781 |
MP | V3Bi2(PO4)6 | data_[V9Bi6P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Bi 2.0200 1.6000 1.0350
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.7293]
_cell_length_b [8.7293]
_cell_length_c [21.7086]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [V3Bi2(PO4)6]
_chemical_formula_sum '[V9 Bi6 P18 O72]'
_cell_volume [1432.5803]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 3 0.0000 0.0000 0.3438 1
V V1 3 0.0000 0.0000 0.6484 1
V V2 3 0.0000 0.0000 0.8588 1
Bi Bi3 3 0.0000 0.0000 0.0224 1
Bi Bi4 3 0.0000 0.0000 0.4988 1
P P5 9 0.0028 0.2970 0.2448 1
P P6 9 0.0584 0.6805 0.4180 1
O O7 9 0.0052 0.1775 0.5908 1
O O8 9 0.0287 0.1888 0.9165 1
O O9 9 0.0375 0.8492 0.4153 1
O O10 9 0.0420 0.2406 0.1852 1
O O11 9 0.1509 0.4728 0.9707 1
O O12 9 0.1535 0.6984 0.7494 1
O O13 9 0.1603 0.6861 0.3594 1
O O14 9 0.1606 0.6941 0.4774 1
] | 0.974 | 0.10744622173193602 |
MP | Mg2CdPb | data_[Mg4Cd2Pb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cd 1.6900 1.5500 1.0900
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.2633]
_cell_length_b [12.4223]
_cell_length_c [17.5614]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Mg2CdPb]
_chemical_formula_sum '[Mg4 Cd2 Pb2]'
_cell_volume [2457.1176]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.2489 0.5000 0.5000 1
Cd Cd1 2 0.0000 0.0000 0.0000 1
Pb Pb2 2 0.0000 0.5000 0.5000 1
] | 0.449 | 0.04953116381687811 |
MP | YTa3O9 | data_[Y2Ta6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.5622]
_cell_length_b [8.8236]
_cell_length_c [8.8609]
_cell_angle_alpha [66.5067]
_cell_angle_beta [71.7129]
_cell_angle_gamma [71.6507]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [YTa3O9]
_chemical_formula_sum '[Y2 Ta6 O18]'
_cell_volume [369.5895]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 1 0.3356 0.3565 0.0028 1
Y Y1 1 0.6842 0.6406 0.9989 1
Ta Ta2 1 0.0763 0.5921 0.2570 1
Ta Ta3 1 0.2502 0.7636 0.7351 1
Ta Ta4 1 0.4183 0.9192 0.2470 1
Ta Ta5 1 0.5804 0.0809 0.7552 1
Ta Ta6 1 0.7507 0.2369 0.2670 1
Ta Ta7 1 0.9249 0.4096 0.7417 1
O O8 1 0.0748 0.5713 0.7806 1
O O9 1 0.0961 0.1009 0.2291 1
O O10 1 0.1745 0.6436 0.9998 1
O O11 1 0.2427 0.2479 0.7721 1
O O12 1 0.2722 0.7493 0.2278 1
O O13 1 0.3327 0.8332 0.4965 1
O O14 1 0.4201 0.9005 0.7734 1
O O15 1 0.4233 0.4250 0.2218 1
O O16 1 0.4983 0.0030 0.0007 1
O O17 1 0.5727 0.5764 0.7793 1
O O18 1 0.5758 0.0987 0.2315 1
O O19 1 0.6646 0.1658 0.5057 1
O O20 1 0.7197 0.2546 0.7725 1
O O21 1 0.7496 0.7494 0.2270 1
O O22 1 0.8098 0.3561 0.0005 1
O O23 1 0.9010 0.8989 0.7717 1
O O24 1 0.9221 0.4275 0.2194 1
O O25 1 0.9994 0.5009 0.5001 1
] | 2.505 | 0.2763375620518478 |
MP | Dy2SO2 | data_[Dy2S1O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.8097]
_cell_length_b [3.8097]
_cell_length_c [6.6147]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Dy2SO2]
_chemical_formula_sum '[Dy2 S1 O2]'
_cell_volume [83.1408]
_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
[
Dy Dy0 2 0.3333 0.6667 0.2824 1
S S1 1 0.0000 0.0000 0.0000 1
O O2 2 0.3333 0.6667 0.6295 1
] | 3.008 | 0.3318257032542747 |
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 [5.1110]
_cell_length_b [5.8275]
_cell_length_c [7.8485]
_cell_angle_alpha [100.6104]
_cell_angle_beta [95.4574]
_cell_angle_gamma [106.8135]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li7Mn4CoO12]
_chemical_formula_sum '[Li7 Mn4 Co1 O12]'
_cell_volume [217.1905]
_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 0.4814 0.9123 0.1773 1
Li Li1 1 0.4971 0.2464 0.4991 1
Li Li2 1 0.5025 0.4238 0.1803 1
Li Li3 1 0.5039 0.0821 0.8255 1
Li Li4 1 0.5078 0.7493 0.4937 1
Li Li5 1 0.5084 0.5856 0.8249 1
Li Li6 1 0.9994 0.8330 0.3382 1
Mn Mn7 1 0.0094 0.1655 0.6653 1
Mn Mn8 1 0.9951 0.9977 0.0004 1
Mn Mn9 1 0.9971 0.3362 0.3372 1
Mn Mn10 1 0.9985 0.5033 0.0010 1
Co Co11 1 0.9984 0.6664 0.6529 1
O O12 1 0.2109 0.1226 0.2295 1
O O13 1 0.2152 0.2821 0.9131 1
O O14 1 0.2191 0.6034 0.2321 1
O O15 1 0.2219 0.7896 0.9305 1
O O16 1 0.2380 0.9719 0.5946 1
O O17 1 0.2502 0.4383 0.5945 1
O O18 1 0.7608 0.5281 0.4132 1
O O19 1 0.7671 0.2088 0.0670 1
O O20 1 0.7694 0.7089 0.0651 1
O O21 1 0.7780 0.9008 0.7614 1
O O22 1 0.7782 0.0633 0.4388 1
O O23 1 0.7922 0.3806 0.7645 1
] | 0.438 | 0.048317705460562604 |
MP | KLaSi(CN2)4 | data_[K2La2Si2C8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
La 1.1000 1.9500 1.1720
Si 1.9000 1.1000 0.5400
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_12_12]
_cell_length_a [7.6752]
_cell_length_b [9.5259]
_cell_length_c [6.9801]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [KLaSi(CN2)4]
_chemical_formula_sum '[K2 La2 Si2 C8 N16]'
_cell_volume [510.3316]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.0000 0.9217 1
La La1 2 0.0000 0.5000 0.2591 1
Si Si2 2 0.0000 0.5000 0.7518 1
C C3 4 0.1725 0.7290 0.6358 1
C C4 4 0.2144 0.2996 0.8726 1
N N5 4 0.1000 0.6130 0.5932 1
N N6 4 0.1352 0.4133 0.9117 1
N N7 4 0.2089 0.6924 0.1559 1
N N8 4 0.2397 0.8392 0.6724 1
] | 3.678 | 0.40573634859349145 |
MP | Cs2RbNdCl6 | data_[Cs8Rb4Nd4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Rb 0.8200 2.3500 1.6600
Nd 1.1400 1.8500 1.2765
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.7621]
_cell_length_b [11.7621]
_cell_length_c [11.7621]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2RbNdCl6]
_chemical_formula_sum '[Cs8 Rb4 Nd4 Cl24]'
_cell_volume [1627.2321]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Rb Rb1 4 0.0000 0.0000 0.5000 1
Nd Nd2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2325 1
] | 4.857 | 0.5357970215113073 |
MP | LiGa5O8 | data_[Li4Ga20O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_332]
_cell_length_a [8.3225]
_cell_length_b [8.3225]
_cell_length_c [8.3225]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [212]
_chemical_formula_structural [LiGa5O8]
_chemical_formula_sum '[Li4 Ga20 O32]'
_cell_volume [576.4584]
_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 0.1250 0.8750 0.3750 1
Ga Ga1 12 0.1159 0.6250 0.1341 1
Ga Ga2 8 0.0032 0.4968 0.5032 1
O O3 24 0.1158 0.8817 0.6273 1
O O4 8 0.1133 0.6133 0.8867 1
] | 2.877 | 0.3173745173745174 |
MP | Tb6Ge3Se14 | data_[Tb6Ge3Se14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ge 2.0100 1.2500 0.7700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [10.4529]
_cell_length_b [10.4529]
_cell_length_c [6.0349]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [Tb6Ge3Se14]
_chemical_formula_sum '[Tb6 Ge3 Se14]'
_cell_volume [571.0474]
_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
[
Tb Tb0 3 0.0247 0.5605 0.2509 1
Tb Tb1 3 0.3094 0.1068 0.7518 1
Ge Ge2 1 0.0000 0.0000 0.1714 1
Ge Ge3 1 0.3333 0.6667 0.6697 1
Ge Ge4 1 0.6667 0.3333 0.5191 1
Se Se5 3 0.0863 0.8481 0.0045 1
Se Se6 3 0.1814 0.4290 0.5027 1
Se Se7 3 0.4083 0.1722 0.2773 1
Se Se8 3 0.5030 0.4283 0.7735 1
Se Se9 1 0.0000 0.0000 0.5605 1
Se Se10 1 0.3333 0.6667 0.0591 1
] | 1.108 | 0.1222283507997794 |
MP | K2(TcS2)3 | data_[K16Tc24S48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Tc 1.9000 1.3500 0.7417
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.6870]
_cell_length_b [9.8513]
_cell_length_c [12.0286]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4873]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K2(TcS2)3]
_chemical_formula_sum '[K16 Tc24 S48]'
_cell_volume [1976.6974]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.1182 0.2389 0.5209 1
K K1 4 0.0000 0.2094 0.2500 1
K K2 4 0.0000 0.4015 0.7500 1
Tc Tc3 8 0.1567 0.1534 0.9744 1
Tc Tc4 8 0.2077 0.3951 0.9174 1
Tc Tc5 8 0.2078 0.3223 0.1298 1
S S6 8 0.0297 0.0300 0.9270 1
S S7 8 0.0854 0.3604 0.0201 1
S S8 8 0.1490 0.4127 0.3047 1
S S9 8 0.1642 0.2256 0.7843 1
S S10 8 0.1651 0.0927 0.1668 1
S S11 8 0.2426 0.0359 0.4311 1
] | 1.032 | 0.11384445670159957 |
MP | NdVO4 | data_[Nd4V4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [7.4390]
_cell_length_b [7.4390]
_cell_length_c [6.5035]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [NdVO4]
_chemical_formula_sum '[Nd4 V4 O16]'
_cell_volume [359.8915]
_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 0.0000 0.0000 0.5000 1
V V1 4 0.0000 0.0000 0.0000 1
O O2 16 0.0000 0.1802 0.8287 1
] | 3.022 | 0.33337010479867624 |
MP | Sr2DyUO6 | data_[Sr8Dy4U4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Dy 1.2200 1.7500 1.1310
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.7047]
_cell_length_b [8.7047]
_cell_length_c [8.7047]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Sr2DyUO6]
_chemical_formula_sum '[Sr8 Dy4 U4 O24]'
_cell_volume [659.5658]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.2500 0.2500 0.2500 1
Dy Dy1 4 0.0000 0.0000 0.5000 1
U U2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2452 1
] | 0.903 | 0.09961389961389962 |
MP | SrSbSe3 | data_[Sr16Sb16Se48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sb 2.0500 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.2103]
_cell_length_b [15.8520]
_cell_length_c [33.6700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [SrSbSe3]
_chemical_formula_sum '[Sr16 Sb16 Se48]'
_cell_volume [2247.1918]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.2298 0.5312 0.0760 1
Sr Sr1 4 0.2464 0.6158 0.9524 1
Sr Sr2 4 0.2464 0.4565 0.2052 1
Sr Sr3 4 0.2499 0.3136 0.3251 1
Sb Sb4 4 0.2282 0.8001 0.3913 1
Sb Sb5 4 0.2296 0.8712 0.5147 1
Sb Sb6 4 0.2387 0.7037 0.2752 1
Sb Sb7 4 0.2437 0.9466 0.6362 1
Se Se8 4 0.1304 0.8060 0.9078 1
Se Se9 4 0.2073 0.1401 0.2733 1
Se Se10 4 0.2246 0.2558 0.1649 1
Se Se11 4 0.2257 0.3316 0.0496 1
Se Se12 4 0.2374 0.2722 0.5362 1
Se Se13 4 0.2417 0.9711 0.9924 1
Se Se14 4 0.2423 0.3966 0.9306 1
Se Se15 4 0.2441 0.0428 0.8644 1
Se Se16 4 0.2447 0.8947 0.1160 1
Se Se17 4 0.2453 0.4733 0.8126 1
Se Se18 4 0.2463 0.3345 0.6479 1
Se Se19 4 0.2495 0.8597 0.2418 1
] | 0.358 | 0.03949255377826807 |
MP | NaCaMgAl(SiO3)4 | data_[Na2Ca2Mg2Al2Si8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [9.3711]
_cell_length_b [7.8440]
_cell_length_c [7.6475]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.7456]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [NaCaMgAl(SiO3)4]
_chemical_formula_sum '[Na2 Ca2 Mg2 Al2 Si8 O24]'
_cell_volume [538.3110]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0679 0.2074 0.8877 1
Ca Ca1 2 0.2011 0.1513 0.4961 1
Mg Mg2 2 0.7872 0.1249 0.0796 1
Al Al3 2 0.4310 0.1118 0.9416 1
Si Si4 2 0.0070 0.4527 0.1899 1
Si Si5 2 0.5591 0.3784 0.2592 1
Si Si6 2 0.5777 0.2243 0.6564 1
Si Si7 2 0.8361 0.2122 0.4891 1
O O8 2 0.1210 0.4456 0.3852 1
O O9 2 0.2458 0.0860 0.8011 1
O O10 2 0.4436 0.2939 0.0842 1
O O11 2 0.4437 0.0799 0.5721 1
O O12 2 0.5273 0.3298 0.4473 1
O O13 2 0.5929 0.4187 0.7582 1
O O14 2 0.6029 0.1312 0.8759 1
O O15 2 0.7343 0.2825 0.2873 1
O O16 2 0.7433 0.1401 0.6278 1
O O17 2 0.9396 0.0606 0.4545 1
O O18 2 0.9417 0.3631 0.6174 1
O O19 2 0.9440 0.2909 0.0743 1
] | 2.212 | 0.24401544401544406 |
MP | SbO2F | data_[Sb4O8F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [8.7653]
_cell_length_b [5.2364]
_cell_length_c [5.5578]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.8342]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [SbO2F]
_chemical_formula_sum '[Sb4 O8 F4]'
_cell_volume [209.3863]
_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
[
Sb Sb0 4 0.4700 0.2184 0.6494 1
O O1 4 0.0393 0.5774 0.4018 1
O O2 4 0.2101 0.1143 0.4109 1
F F3 4 0.4018 0.4430 0.9015 1
] | 1.333 | 0.14704908990623278 |
MP | CsEr2Cl7 | data_[Cs4Er8Cl28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Er 1.2400 1.7500 1.0300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.3545]
_cell_length_b [7.0272]
_cell_length_c [12.6080]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsEr2Cl7]
_chemical_formula_sum '[Cs4 Er8 Cl28]'
_cell_volume [1271.7958]
_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 0.0408 0.2500 0.8041 1
Er Er1 4 0.2390 0.2500 0.4599 1
Er Er2 4 0.2493 0.7500 0.6562 1
Cl Cl3 8 0.1314 0.0092 0.5747 1
Cl Cl4 8 0.1416 0.0099 0.0404 1
Cl Cl5 8 0.1800 0.0154 0.3061 1
Cl Cl6 4 0.1180 0.7500 0.8112 1
] | 4.588 | 0.5061224489795919 |
MP | LiGa2Au | data_[Li2Ga4Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ga 1.8100 1.3000 0.7600
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.3696]
_cell_length_b [10.5059]
_cell_length_c [14.8256]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [LiGa2Au]
_chemical_formula_sum '[Li2 Ga4 Au2]'
_cell_volume [1615.1318]
_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
Ga Ga1 4 0.2406 0.5000 0.5000 1
Au Au2 2 0.0000 0.5000 0.5000 1
] | 0.007 | 0.0007722007722007723 |
MP | Gd5AgSe8 | data_[Gd10Ag2Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Ag 1.9300 1.6000 1.0867
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [8.7588]
_cell_length_b [8.7588]
_cell_length_c [8.8554]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Gd5AgSe8]
_chemical_formula_sum '[Gd10 Ag2 Se16]'
_cell_volume [679.3526]
_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
[
Gd Gd0 8 0.1312 0.2473 0.8801 1
Gd Gd1 2 0.0000 0.0000 0.5000 1
Ag Ag2 2 0.0000 0.5000 0.2500 1
Se Se3 8 0.0699 0.1809 0.2008 1
Se Se4 8 0.0746 0.3170 0.5650 1
] | 0.908 | 0.10016547159404303 |
MP | Li2AlFeO4 | data_[Li8Al4Fe4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
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 [P2_1/c]
_cell_length_a [5.1581]
_cell_length_b [10.9176]
_cell_length_c [8.2580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.7603]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2AlFeO4]
_chemical_formula_sum '[Li8 Al4 Fe4 O16]'
_cell_volume [362.6267]
_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 0.3182 0.6647 0.5073 1
Li Li1 4 0.4646 0.5789 0.2601 1
Al Al2 4 0.0703 0.5868 0.7552 1
Fe Fe3 4 0.1791 0.1655 0.4968 1
O O4 4 0.0378 0.5684 0.2485 1
O O5 4 0.1673 0.6631 0.9786 1
O O6 4 0.2612 0.1681 0.9700 1
O O7 4 0.4282 0.5910 0.7664 1
] | 3.091 | 0.3409817981246553 |
MP | CaTeO3 | data_[Ca18Te18O54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [10.4560]
_cell_length_b [11.4666]
_cell_length_c [14.2180]
_cell_angle_alpha [78.0782]
_cell_angle_beta [85.1293]
_cell_angle_gamma [72.6545]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CaTeO3]
_chemical_formula_sum '[Ca18 Te18 O54]'
_cell_volume [1591.5481]
_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
[
Ca Ca0 1 0.0582 0.1440 0.4048 1
Ca Ca1 1 0.0672 0.6381 0.4257 1
Ca Ca2 1 0.1391 0.0390 0.6720 1
Ca Ca3 1 0.1902 0.9610 0.9774 1
Ca Ca4 1 0.2513 0.4165 0.2646 1
Ca Ca5 1 0.2847 0.8769 0.2388 1
Ca Ca6 1 0.3992 0.6281 0.0801 1
Ca Ca7 1 0.4335 0.1295 0.0720 1
Ca Ca8 1 0.4589 0.0617 0.3467 1
Ca Ca9 1 0.5347 0.9358 0.6493 1
Ca Ca10 1 0.5741 0.8658 0.9252 1
Ca Ca11 1 0.6088 0.3631 0.9254 1
Ca Ca12 1 0.7256 0.1171 0.7566 1
Ca Ca13 1 0.7577 0.5785 0.7454 1
Ca Ca14 1 0.8180 0.0345 0.0215 1
Ca Ca15 1 0.8865 0.9626 0.3196 1
Ca Ca16 1 0.9062 0.3756 0.5691 1
Ca Ca17 1 0.9290 0.8682 0.5921 1
Te Te18 1 0.0358 0.7359 0.1419 1
Te Te19 1 0.0637 0.1795 0.1328 1
Te Te20 1 0.1093 0.5627 0.6709 1
Te Te21 1 0.2229 0.4758 0.9787 1
Te Te22 1 0.2451 0.8493 0.4697 1
Te Te23 1 0.2785 0.2606 0.5299 1
Te Te24 1 0.3970 0.7300 0.8092 1
Te Te25 1 0.4001 0.1634 0.8328 1
Te Te26 1 0.4557 0.5373 0.3619 1
Te Te27 1 0.5299 0.4600 0.6499 1
Te Te28 1 0.6107 0.8283 0.1637 1
Te Te29 1 0.6112 0.2538 0.1984 1
Te Te30 1 0.6935 0.7556 0.4817 1
Te Te31 1 0.7413 0.1584 0.5226 1
Te Te32 1 0.7828 0.5185 0.0286 1
Te Te33 1 0.8888 0.4442 0.3210 1
Te Te34 1 0.9480 0.8252 0.8604 1
Te Te35 1 0.9684 0.2613 0.8539 1
O O36 1 0.0030 0.1032 0.2519 1
O O37 1 0.0099 0.8949 0.9514 1
O O38 1 0.0507 0.4983 0.5776 1
O O39 1 0.0621 0.3443 0.2924 1
O O40 1 0.0722 0.6273 0.2623 1
O O41 1 0.0997 0.1234 0.8142 1
O O42 1 0.1078 0.2309 0.5339 1
O O43 1 0.1168 0.9565 0.5398 1
O O44 1 0.1280 0.8278 0.3820 1
O O45 1 0.1338 0.7005 0.5793 1
O O46 1 0.1922 0.7945 0.1265 1
O O47 1 0.2157 0.5188 0.1012 1
O O48 1 0.2378 0.0684 0.1333 1
O O49 1 0.2553 0.3031 0.0046 1
O O50 1 0.2719 0.9877 0.3757 1
O O51 1 0.2903 0.5152 0.4132 1
O O52 1 0.3307 0.8792 0.7202 1
O O53 1 0.3309 0.2421 0.4018 1
O O54 1 0.3539 0.0983 0.5972 1
O O55 1 0.3555 0.7860 0.9286 1
O O56 1 0.3682 0.0482 0.9425 1
O O57 1 0.3945 0.4971 0.9494 1
O O58 1 0.4289 0.7101 0.3396 1
O O59 1 0.4302 0.5115 0.2384 1
O O60 1 0.4305 0.2476 0.2038 1
O O61 1 0.4734 0.7901 0.1091 1
O O62 1 0.4886 0.9500 0.2243 1
O O63 1 0.5270 0.0363 0.7808 1
O O64 1 0.5280 0.2053 0.8954 1
O O65 1 0.5594 0.2867 0.6696 1
O O66 1 0.5666 0.9145 0.4699 1
O O67 1 0.5746 0.7433 0.8017 1
O O68 1 0.5789 0.4815 0.7689 1
O O69 1 0.6138 0.4923 0.0597 1
O O70 1 0.6353 0.9479 0.0555 1
O O71 1 0.6500 0.2044 0.0765 1
O O72 1 0.6729 0.0990 0.2835 1
O O73 1 0.6812 0.4908 0.5805 1
O O74 1 0.7043 0.7441 0.6147 1
O O75 1 0.7164 0.0191 0.6166 1
O O76 1 0.7448 0.6919 0.0036 1
O O77 1 0.7706 0.9267 0.8684 1
O O78 1 0.7902 0.4752 0.9064 1
O O79 1 0.8135 0.1998 0.8739 1
O O80 1 0.8438 0.3124 0.4075 1
O O81 1 0.8519 0.1857 0.6100 1
O O82 1 0.8569 0.7993 0.4475 1
O O83 1 0.8761 0.0528 0.4555 1
O O84 1 0.9060 0.8779 0.1782 1
O O85 1 0.9163 0.5212 0.4183 1
O O86 1 0.9205 0.3723 0.7354 1
O O87 1 0.9494 0.6549 0.7242 1
O O88 1 0.9895 0.9161 0.7406 1
O O89 1 0.9996 0.1076 0.0445 1
] | 3.152 | 0.3477109762824049 |
MP | Ba7(ClF6)2 | data_[Ba7Cl2F12]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-6]
_cell_length_a [10.7995]
_cell_length_b [10.7995]
_cell_length_c [4.2355]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [174]
_chemical_formula_structural [Ba7(ClF6)2]
_chemical_formula_sum '[Ba7 Cl2 F12]'
_cell_volume [427.8009]
_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
[
Ba Ba0 3 0.0311 0.7753 0.0000 1
Ba Ba1 3 0.4457 0.0666 0.5000 1
Ba Ba2 1 0.3333 0.6667 0.0000 1
Cl Cl3 1 0.0000 0.0000 0.5000 1
Cl Cl4 1 0.6667 0.3333 0.0000 1
F F5 3 0.0569 0.5456 0.0000 1
F F6 3 0.2142 0.4519 0.5000 1
F F7 3 0.2696 0.0331 0.0000 1
F F8 3 0.3816 0.2781 0.5000 1
] | 6.048 | 0.6671814671814672 |
MP | Sr3(GaO3)2 | data_[Sr72Ga48O144]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [16.3048]
_cell_length_b [16.3048]
_cell_length_c [16.3048]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [Sr3(GaO3)2]
_chemical_formula_sum '[Sr72 Ga48 O144]'
_cell_volume [4334.5538]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 24 0.1173 0.6239 0.3788 1
Sr Sr1 24 0.1216 0.1366 0.3752 1
Sr Sr2 8 0.1268 0.6268 0.8732 1
Sr Sr3 8 0.2479 0.7479 0.7521 1
Sr Sr4 4 0.0000 0.0000 0.0000 1
Sr Sr5 4 0.0000 0.0000 0.5000 1
Ga Ga6 24 0.0033 0.2436 0.2335 1
Ga Ga7 24 0.0122 0.0178 0.2518 1
O O8 24 0.0053 0.2203 0.6232 1
O O9 24 0.0111 0.0248 0.8494 1
O O10 24 0.0140 0.6504 0.0380 1
O O11 24 0.0181 0.6304 0.2516 1
O O12 24 0.0976 0.7123 0.7368 1
O O13 24 0.1031 0.2339 0.7805 1
] | 3.5 | 0.3861003861003861 |
MP | Te3W2Se4(Cl4O)2 | data_[Te12W8Se16Cl32O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [12.8167]
_cell_length_b [11.1398]
_cell_length_c [15.4721]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.4165]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Te3W2Se4(Cl4O)2]
_chemical_formula_sum '[Te12 W8 Se16 Cl32 O8]'
_cell_volume [2165.3348]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 4 0.0057 0.1390 0.6506 1
Te Te1 4 0.3970 0.3600 0.5397 1
Te Te2 4 0.4492 0.4148 0.8449 1
W W3 4 0.4480 0.0088 0.9646 1
W W4 4 0.4538 0.0096 0.7153 1
Se Se5 4 0.0798 0.0425 0.0702 1
Se Se6 4 0.0847 0.0609 0.8110 1
Se Se7 4 0.3163 0.4360 0.3792 1
Se Se8 4 0.3225 0.4575 0.1187 1
Cl Cl9 4 0.0523 0.3247 0.9814 1
Cl Cl10 4 0.0593 0.3121 0.2325 1
Cl Cl11 4 0.1073 0.3694 0.5014 1
Cl Cl12 4 0.1127 0.3915 0.7467 1
Cl Cl13 4 0.2892 0.1099 0.4418 1
Cl Cl14 4 0.2939 0.1317 0.6878 1
Cl Cl15 4 0.3424 0.1863 0.9579 1
Cl Cl16 4 0.3501 0.1745 0.2065 1
O O17 4 0.4506 0.0135 0.8427 1
O O18 4 0.4510 0.0015 0.5928 1
] | 1.068 | 0.11781577495863212 |
MP | MoSe2 | data_[Mo2Se4]
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
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.3287]
_cell_length_b [3.3287]
_cell_length_c [14.2726]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [MoSe2]
_chemical_formula_sum '[Mo2 Se4]'
_cell_volume [136.9595]
_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
[
Mo Mo0 2 0.0000 0.0000 0.2500 1
Se Se1 4 0.3333 0.6667 0.3671 1
] | 1.254 | 0.1383342526199669 |
MP | Zn(CrS2)2 | data_[Zn8Cr16S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cr 1.6600 1.4000 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.0433]
_cell_length_b [10.0433]
_cell_length_c [10.0433]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Zn(CrS2)2]
_chemical_formula_sum '[Zn8 Cr16 S32]'
_cell_volume [1013.0385]
_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
[
Zn Zn0 8 0.0000 0.0000 0.5000 1
Cr Cr1 16 0.1250 0.1250 0.1250 1
S S2 32 0.1145 0.1145 0.8855 1
] | 0.034 | 0.0037506894649751796 |
MP | Hg2W2O7 | data_[Hg4W4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [6.2901]
_cell_length_b [3.8753]
_cell_length_c [14.8859]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2480]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Hg2W2O7]
_chemical_formula_sum '[Hg4 W4 O14]'
_cell_volume [350.0810]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 4 0.3529 0.3290 0.9382 1
W W1 4 0.1889 0.0151 0.1877 1
O O2 4 0.1356 0.0104 0.8315 1
O O3 4 0.1888 0.4990 0.1999 1
O O4 4 0.2036 0.0043 0.5706 1
O O5 2 0.5000 0.0125 0.7500 1
] | 2.06 | 0.2272476558190844 |
MP | Na2Al2Si3(HO5)2 | data_[Na16Al16Si24H16O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [17.9445]
_cell_length_b [18.6052]
_cell_length_c [6.7212]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Na2Al2Si3(HO5)2]
_chemical_formula_sum '[Na16 Al16 Si24 H16 O80]'
_cell_volume [2243.9638]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 16 0.0297 0.2846 0.8650 1
Al Al1 16 0.0338 0.0952 0.6214 1
Si Si2 16 0.0991 0.4646 0.8704 1
Si Si3 8 0.0000 0.0000 0.9997 1
H H4 16 0.0677 0.1766 0.1020 1
O O5 16 0.0173 0.0706 0.8670 1
O O6 16 0.0465 0.4022 0.9675 1
O O7 16 0.0634 0.1870 0.6118 1
O O8 16 0.0730 0.4835 0.6423 1
O O9 16 0.0988 0.0367 0.5090 1
] | 2.55 | 0.28130170987313846 |
MP | Li2MoO3 | data_[Li16Mo8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.0635]
_cell_length_b [6.0647]
_cell_length_c [13.5534]
_cell_angle_alpha [77.4928]
_cell_angle_beta [77.4000]
_cell_angle_gamma [89.3529]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2MoO3]
_chemical_formula_sum '[Li16 Mo8 O24]'
_cell_volume [474.5242]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0005 0.9983 0.9889 1
Li Li1 1 0.1627 0.6682 0.6689 1
Li Li2 1 0.3358 0.3334 0.8392 1
Li Li3 1 0.3398 0.3462 0.3354 1
Li Li4 1 0.3424 0.8143 0.8388 1
Li Li5 1 0.4979 0.4950 0.5016 1
Li Li6 1 0.5175 0.5086 0.9900 1
Li Li7 1 0.5220 0.9897 0.9928 1
Li Li8 1 0.6594 0.6673 0.6742 1
Li Li9 1 0.6619 0.6677 0.1649 1
Li Li10 1 0.6664 0.1692 0.1633 1
Li Li11 1 0.8146 0.3502 0.3377 1
Li Li12 1 0.8294 0.8190 0.8379 1
Li Li13 1 0.8320 0.8322 0.3305 1
Li Li14 1 0.9858 0.5141 0.4965 1
Li Li15 1 0.9883 0.9985 0.4999 1
Mo Mo16 1 0.1606 0.1678 0.6674 1
Mo Mo17 1 0.1649 0.6664 0.1664 1
Mo Mo18 1 0.1665 0.1733 0.1655 1
Mo Mo19 1 0.3441 0.8291 0.3378 1
Mo Mo20 1 0.5017 0.9895 0.4924 1
Mo Mo21 1 0.6666 0.1686 0.6692 1
Mo Mo22 1 0.8321 0.3355 0.8291 1
Mo Mo23 1 0.9922 0.5048 0.0032 1
O O24 1 0.0710 0.5631 0.8388 1
O O25 1 0.0747 0.0871 0.8318 1
O O26 1 0.0936 0.5993 0.3273 1
O O27 1 0.1022 0.0789 0.3244 1
O O28 1 0.2445 0.2532 0.0086 1
O O29 1 0.2464 0.7354 0.0073 1
O O30 1 0.2465 0.7552 0.4974 1
O O31 1 0.2681 0.2231 0.4990 1
O O32 1 0.3977 0.4171 0.1695 1
O O33 1 0.4142 0.9168 0.1696 1
O O34 1 0.4217 0.9203 0.6582 1
O O35 1 0.4258 0.4044 0.6648 1
O O36 1 0.5739 0.6040 0.3334 1
O O37 1 0.5802 0.0868 0.3353 1
O O38 1 0.5920 0.0855 0.8288 1
O O39 1 0.5961 0.5640 0.8333 1
O O40 1 0.7205 0.7728 0.4966 1
O O41 1 0.7283 0.2320 0.5057 1
O O42 1 0.7658 0.7370 0.0026 1
O O43 1 0.7722 0.2615 0.9953 1
O O44 1 0.9051 0.9292 0.6634 1
O O45 1 0.9079 0.4191 0.1725 1
O O46 1 0.9125 0.4288 0.6602 1
O O47 1 0.9382 0.9200 0.1668 1
] | 0.58 | 0.06398234969663541 |
MP | Mg30NbZnO32 | data_[Mg30Nb1Zn1O32]
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
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.5607]
_cell_length_b [8.5607]
_cell_length_c [8.5620]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg30NbZnO32]
_chemical_formula_sum '[Mg30 Nb1 Zn1 O32]'
_cell_volume [627.4696]
_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 8 0.0000 0.2498 0.2497 1
Mg Mg1 8 0.2484 0.5000 0.2515 1
Mg Mg2 4 0.2483 0.2483 0.0000 1
Mg Mg3 4 0.2500 0.2500 0.5000 1
Mg Mg4 2 0.0000 0.5000 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.5000 1
Mg Mg6 1 0.0000 0.0000 0.5000 1
Mg Mg7 1 0.5000 0.5000 0.5000 1
Nb Nb8 1 0.5000 0.5000 0.0000 1
Zn Zn9 1 0.0000 0.0000 0.0000 1
O O10 8 0.2501 0.2501 0.2495 1
O O11 4 0.0000 0.2499 0.5000 1
O O12 4 0.0000 0.2519 0.0000 1
O O13 4 0.0000 0.5000 0.2513 1
O O14 4 0.2380 0.5000 0.0000 1
O O15 4 0.2488 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2535 1
O O17 2 0.5000 0.5000 0.2621 1
] | 0.301 | 0.033204633204633204 |
MP | KNb5Pb2O15 | data_[K2Nb10Pb4O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
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 [Pmc2_1]
_cell_length_a [3.9825]
_cell_length_b [12.9389]
_cell_length_c [12.8889]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [KNb5Pb2O15]
_chemical_formula_sum '[K2 Nb10 Pb4 O30]'
_cell_volume [664.1500]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.5000 0.0764 0.6740 1
Nb Nb1 2 0.0000 0.0394 0.9150 1
Nb Nb2 2 0.0000 0.1750 0.2023 1
Nb Nb3 2 0.0000 0.2411 0.5024 1
Nb Nb4 2 0.0000 0.3353 0.7828 1
Nb Nb5 2 0.0000 0.4649 0.0685 1
Pb Pb6 2 0.5000 0.2537 0.9902 1
Pb Pb7 2 0.5000 0.3693 0.3208 1
O O8 2 0.0000 0.0373 0.2885 1
O O9 2 0.0000 0.0964 0.5046 1
O O10 2 0.0000 0.1077 0.0725 1
O O11 2 0.0000 0.1800 0.8628 1
O O12 2 0.0000 0.2534 0.6561 1
O O13 2 0.0000 0.2640 0.3456 1
O O14 2 0.0000 0.3142 0.1431 1
O O15 2 0.0000 0.3814 0.9383 1
O O16 2 0.0000 0.4094 0.4979 1
O O17 2 0.0000 0.4664 0.7182 1
O O18 2 0.5000 0.0459 0.9297 1
O O19 2 0.5000 0.1817 0.2170 1
O O20 2 0.5000 0.2584 0.4892 1
O O21 2 0.5000 0.3242 0.8024 1
O O22 2 0.5000 0.4494 0.0824 1
] | 1.762 | 0.19437396580253724 |
MP | Na4SnO4 | data_[Na8Sn2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.9534]
_cell_length_b [5.9664]
_cell_length_c [8.9650]
_cell_angle_alpha [82.3589]
_cell_angle_beta [71.1197]
_cell_angle_gamma [68.5621]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na4SnO4]
_chemical_formula_sum '[Na8 Sn2 O8]'
_cell_volume [280.4216]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0184 0.2639 0.4358 1
Na Na1 2 0.1128 0.7199 0.1946 1
Na Na2 2 0.2554 0.2432 0.0076 1
Na Na3 2 0.4361 0.2491 0.5954 1
Sn Sn4 2 0.3410 0.7219 0.7651 1
O O5 2 0.1267 0.5170 0.8049 1
O O6 2 0.2007 0.9854 0.6213 1
O O7 2 0.3209 0.4774 0.3710 1
O O8 2 0.3510 0.8405 0.9569 1
] | 2.084 | 0.22989520132377278 |
MP | LiFe(MoO4)2 | data_[Li2Fe2Mo4O16]
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
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8680]
_cell_length_b [7.2615]
_cell_length_c [7.4881]
_cell_angle_alpha [91.0151]
_cell_angle_beta [110.1750]
_cell_angle_gamma [105.0112]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiFe(MoO4)2]
_chemical_formula_sum '[Li2 Fe2 Mo4 O16]'
_cell_volume [336.2065]
_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 0.2268 0.5510 0.7475 1
Fe Fe1 2 0.4036 0.1009 0.3191 1
Mo Mo2 2 0.1783 0.0340 0.7846 1
Mo Mo3 2 0.3332 0.5773 0.2869 1
O O4 2 0.0943 0.4869 0.3310 1
O O5 2 0.1114 0.0493 0.3431 1
O O6 2 0.2416 0.0408 0.0385 1
O O7 2 0.2531 0.5762 0.0396 1
O O8 2 0.2810 0.2716 0.7406 1
O O9 2 0.3107 0.8682 0.7251 1
O O10 2 0.4247 0.8402 0.3891 1
O O11 2 0.4813 0.3866 0.3438 1
] | 2.056 | 0.22680639823496967 |
MP | Li2Ni(CO3)2 | data_[Li4Ni2C4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.3174]
_cell_length_b [6.2080]
_cell_length_c [8.2795]
_cell_angle_alpha [82.5816]
_cell_angle_beta [76.4889]
_cell_angle_gamma [65.7473]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2Ni(CO3)2]
_chemical_formula_sum '[Li4 Ni2 C4 O12]'
_cell_volume [242.1222]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.1260 0.0013 0.3617 1
Li Li1 1 0.3133 0.3840 0.1428 1
Li Li2 1 0.5379 0.9708 0.6510 1
Li Li3 1 0.9697 0.4667 0.8303 1
Ni Ni4 1 0.0002 0.9807 0.9991 1
Ni Ni5 1 0.6280 0.5017 0.4962 1
C C6 1 0.3904 0.5929 0.7933 1
C C7 1 0.6267 0.9277 0.2835 1
C C8 1 0.7784 0.3937 0.2024 1
C C9 1 0.9007 0.0847 0.7155 1
O O10 1 0.1204 0.0995 0.7516 1
O O11 1 0.2583 0.6330 0.9465 1
O O12 1 0.2817 0.5390 0.6876 1
O O13 1 0.4592 0.0154 0.1820 1
O O14 1 0.5228 0.4439 0.2834 1
O O15 1 0.5297 0.8594 0.4342 1
O O16 1 0.6350 0.6046 0.7360 1
O O17 1 0.7416 0.0155 0.8340 1
O O18 1 0.8386 0.1354 0.5687 1
O O19 1 0.8588 0.3303 0.0488 1
O O20 1 0.8884 0.9066 0.2425 1
O O21 1 0.9533 0.4061 0.2831 1
] | 3.118 | 0.3439602868174297 |
MP | Ge3Ru2 | data_[Ge12Ru8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [P-4c2]
_cell_length_a [5.7869]
_cell_length_b [5.7869]
_cell_length_c [9.3546]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [116]
_chemical_formula_structural [Ge3Ru2]
_chemical_formula_sum '[Ge12 Ru8]'
_cell_volume [313.2660]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ge Ge0 8 0.2190 0.3475 0.0849 1
Ge Ge1 4 0.1746 0.1746 0.7500 1
Ru Ru2 4 0.0000 0.5000 0.3764 1
Ru Ru3 2 0.0000 0.0000 0.0000 1
Ru Ru4 2 0.5000 0.5000 0.2500 1
] | 0.344 | 0.037948152233866515 |
MP | K4GeH4N2O3 | data_[K16Ge4H16N8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ge 2.0100 1.2500 0.7700
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.1130]
_cell_length_b [6.5355]
_cell_length_c [12.4428]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.2808]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K4GeH4N2O3]
_chemical_formula_sum '[K16 Ge4 H16 N8 O12]'
_cell_volume [867.4665]
_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 0.1515 0.6792 0.0976 1
K K1 4 0.1940 0.1208 0.3220 1
K K2 4 0.3675 0.6058 0.3856 1
K K3 4 0.4880 0.6225 0.1468 1
Ge Ge4 4 0.3031 0.1947 0.0990 1
H H5 4 0.0258 0.6942 0.8291 1
H H6 4 0.0714 0.1813 0.0600 1
H H7 4 0.0733 0.5811 0.3080 1
H H8 4 0.1120 0.0725 0.9577 1
N N9 4 0.1071 0.7247 0.3341 1
N N10 4 0.1279 0.2012 0.0079 1
O O11 4 0.3081 0.1222 0.7049 1
O O12 4 0.3429 0.5516 0.6574 1
O O13 4 0.3908 0.2319 0.5060 1
] | 2.688 | 0.29652509652509657 |
MP | Fe2CuAs2(HO5)2 | data_[Fe2Cu1As2H2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Cu 1.9000 1.3500 0.8200
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 [P-1]
_cell_length_a [5.2311]
_cell_length_b [5.3969]
_cell_length_c [7.8615]
_cell_angle_alpha [104.6424]
_cell_angle_beta [105.2973]
_cell_angle_gamma [102.2364]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Fe2CuAs2(HO5)2]
_chemical_formula_sum '[Fe2 Cu1 As2 H2 O10]'
_cell_volume [197.6780]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.1819 0.6000 0.1942 1
Cu Cu1 1 0.0000 0.0000 0.0000 1
As As2 2 0.2949 0.7878 0.6749 1
H H3 2 0.2287 0.3432 0.6200 1
O O4 2 0.0351 0.7529 0.7721 1
O O5 2 0.1358 0.3311 0.9590 1
O O6 2 0.1524 0.7820 0.4507 1
O O7 2 0.4074 0.4917 0.6672 1
O O8 2 0.4258 0.9463 0.1938 1
] | 0.759 | 0.08372862658576945 |
MP | Co2PClO4 | data_[Co16P8Cl8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.6472]
_cell_length_b [9.1936]
_cell_length_c [9.3175]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.9434]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Co2PClO4]
_chemical_formula_sum '[Co16 P8 Cl8 O32]'
_cell_volume [855.7640]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 8 0.1835 0.2575 0.6743 1
Co Co1 4 0.0000 0.0000 0.0000 1
Co Co2 4 0.0000 0.2740 0.7500 1
P P3 8 0.2327 0.0080 0.9854 1
Cl Cl4 8 0.0743 0.7354 0.5741 1
O O5 8 0.1247 0.0964 0.7876 1
O O6 8 0.1515 0.9281 0.0242 1
O O7 8 0.1683 0.6173 0.3428 1
O O8 8 0.1889 0.4052 0.5298 1
] | 2.63 | 0.290126861555433 |
MP | BaH4(BrO)2 | data_[Ba4H16Br8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
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 [C2/c]
_cell_length_a [10.5792]
_cell_length_b [7.2684]
_cell_length_c [8.4920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.6239]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaH4(BrO)2]
_chemical_formula_sum '[Ba4 H16 Br8 O8]'
_cell_volume [598.2577]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.1009 0.2500 1
H H1 8 0.0714 0.3140 0.6280 1
H H2 8 0.0899 0.3159 0.9547 1
Br Br3 8 0.2160 0.4729 0.3489 1
O O4 8 0.0093 0.2392 0.9427 1
] | 4.343 | 0.4790954219525648 |
MP | Cs3As7 | data_[Cs24As56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [10.4672]
_cell_length_b [13.5349]
_cell_length_c [22.6339]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Cs3As7]
_chemical_formula_sum '[Cs24 As56]'
_cell_volume [3206.6038]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.0997 0.7264 0.6210 1
Cs Cs1 8 0.1965 0.5271 0.2691 1
Cs Cs2 8 0.2351 0.5499 0.9784 1
As As3 8 0.0323 0.6635 0.4476 1
As As4 8 0.0537 0.1215 0.6426 1
As As5 8 0.0731 0.2200 0.2050 1
As As6 8 0.0793 0.1787 0.5435 1
As As7 8 0.0917 0.0898 0.1338 1
As As8 8 0.1458 0.7035 0.8164 1
As As9 8 0.2324 0.7058 0.3973 1
] | 1.57 | 0.17319360176503035 |
MP | Na2MgSi5O12 | data_[Na4Mg2Si10O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [5.3338]
_cell_length_b [8.7380]
_cell_length_c [9.3452]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5454]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Na2MgSi5O12]
_chemical_formula_sum '[Na4 Mg2 Si10 O24]'
_cell_volume [421.5824]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.4571 0.2500 1
Na Na1 2 0.5000 0.0515 0.2500 1
Mg Mg2 2 0.5000 0.3461 0.7500 1
Si Si3 4 0.1806 0.1514 0.4556 1
Si Si4 4 0.3020 0.3344 0.0366 1
Si Si5 2 0.0000 0.1521 0.7500 1
O O6 4 0.1007 0.2337 0.1121 1
O O7 4 0.1824 0.0144 0.8756 1
O O8 4 0.2004 0.3063 0.8558 1
O O9 4 0.2390 0.1560 0.6381 1
O O10 4 0.3086 0.4959 0.5984 1
O O11 4 0.4142 0.2463 0.4086 1
] | 5.019 | 0.5536679536679537 |
MP | Tm(PO3)3 | data_[Tm12P36O108]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
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 [11.3408]
_cell_length_b [20.1021]
_cell_length_c [10.1308]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.6687]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Tm(PO3)3]
_chemical_formula_sum '[Tm12 P36 O108]'
_cell_volume [2288.9013]
_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
[
Tm Tm0 4 0.0008 0.1539 0.4822 1
Tm Tm1 4 0.4969 0.6772 0.0280 1
Tm Tm2 2 0.0000 0.0000 0.0000 1
Tm Tm3 2 0.5000 0.0000 0.0000 1
P P4 4 0.1320 0.7223 0.3242 1
P P5 4 0.1446 0.1178 0.8084 1
P P6 4 0.1798 0.0404 0.3180 1
P P7 4 0.2387 0.2280 0.9914 1
P P8 4 0.2463 0.6105 0.4760 1
P P9 4 0.2721 0.5524 0.0343 1
P P10 4 0.3241 0.7079 0.6983 1
P P11 4 0.3474 0.1252 0.1774 1
P P12 4 0.3614 0.0666 0.6919 1
O O13 4 0.0415 0.6854 0.2297 1
O O14 4 0.0526 0.1210 0.6877 1
O O15 4 0.0920 0.7409 0.9391 1
O O16 4 0.1061 0.0712 0.4144 1
O O17 4 0.1179 0.0132 0.1896 1
O O18 4 0.1224 0.5837 0.4716 1
O O19 4 0.1239 0.0678 0.9124 1
O O20 4 0.1577 0.1915 0.8698 1
O O21 4 0.1604 0.5916 0.0412 1
O O22 4 0.1652 0.2142 0.5249 1
O O23 4 0.1957 0.7269 0.7354 1
O O24 4 0.2427 0.6739 0.3779 1
O O25 4 0.2428 0.1730 0.1074 1
O O26 4 0.2654 0.5159 0.8920 1
O O27 4 0.2717 0.0068 0.6403 1
O O28 4 0.2757 0.1110 0.7682 1
O O29 4 0.2782 0.0937 0.2902 1
O O30 4 0.2886 0.6397 0.6226 1
O O31 4 0.3442 0.5658 0.4437 1
O O32 4 0.3630 0.2422 0.9623 1
O O33 4 0.3641 0.7427 0.1022 1
O O34 4 0.3805 0.0740 0.0809 1
O O35 4 0.3888 0.5884 0.0548 1
O O36 4 0.3940 0.1054 0.5756 1
O O37 4 0.4051 0.6928 0.8242 1
O O38 4 0.4434 0.1663 0.2539 1
O O39 4 0.4587 0.0412 0.7950 1
] | 5.624 | 0.6204081632653061 |
MP | SrSiO3 | data_[Sr12Si12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
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 [12.4873]
_cell_length_b [7.2376]
_cell_length_c [10.9955]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.6561]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [SrSiO3]
_chemical_formula_sum '[Sr12 Si12 O36]'
_cell_volume [923.5974]
_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
[
Sr Sr0 8 0.0873 0.2391 0.4991 1
Sr Sr1 4 0.2500 0.2500 0.0000 1
Si Si2 8 0.1237 0.4580 0.2463 1
Si Si3 4 0.0000 0.1691 0.7500 1
O O4 8 0.0472 0.0661 0.8893 1
O O5 8 0.1068 0.3106 0.7483 1
O O6 8 0.1271 0.4080 0.1051 1
O O7 8 0.2221 0.4060 0.3849 1
O O8 4 0.0000 0.3683 0.2500 1
] | 4.625 | 0.5102040816326531 |
MP | CsZnB(PO4)2 | data_[Cs2Zn2B2P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Zn 1.6500 1.3500 0.8800
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.6046]
_cell_length_b [8.0188]
_cell_length_c [8.1360]
_cell_angle_alpha [117.7840]
_cell_angle_beta [102.8880]
_cell_angle_gamma [104.6886]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CsZnB(PO4)2]
_chemical_formula_sum '[Cs2 Zn2 B2 P4 O16]'
_cell_volume [389.3749]
_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 0.2645 0.6473 0.4051 1
Zn Zn1 2 0.2029 0.2931 0.7428 1
B B2 2 0.2977 0.0661 0.0686 1
P P3 2 0.0398 0.0970 0.2711 1
P P4 2 0.4424 0.7714 0.0624 1
O O5 2 0.0134 0.8883 0.2408 1
O O6 2 0.0954 0.2753 0.4880 1
O O7 2 0.1547 0.9109 0.8581 1
O O8 2 0.2077 0.1712 0.2055 1
O O9 2 0.2500 0.5757 0.9461 1
O O10 2 0.3994 0.9694 0.1492 1
O O11 2 0.4185 0.2025 0.7496 1
O O12 2 0.4523 0.2385 0.0863 1
] | 4.929 | 0.5437396580253724 |
MP | Li3Cr2(PO4)3 | data_[Li12Cr8P12O48]
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 [C2]
_cell_length_a [14.7756]
_cell_length_b [8.7596]
_cell_length_c [8.5529]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.9604]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li3Cr2(PO4)3]
_chemical_formula_sum '[Li12 Cr8 P12 O48]'
_cell_volume [918.1562]
_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 0.2030 0.5464 0.9038 1
Li Li1 4 0.2491 0.7461 0.2776 1
Li Li2 2 0.0000 0.1536 0.5000 1
Li Li3 2 0.0000 0.8494 0.0000 1
Cr Cr4 4 0.1045 0.2498 0.8946 1
Cr Cr5 4 0.1083 0.7468 0.3921 1
P P6 4 0.1433 0.8937 0.7915 1
P P7 4 0.1487 0.1004 0.2977 1
P P8 2 0.0000 0.4599 0.5000 1
P P9 2 0.0000 0.5443 0.0000 1
O O10 4 0.0408 0.1552 0.2684 1
O O11 4 0.0419 0.8348 0.7801 1
O O12 4 0.0653 0.4503 0.9443 1
O O13 4 0.0688 0.5545 0.4558 1
O O14 4 0.0841 0.3497 0.6627 1
O O15 4 0.0855 0.6532 0.1581 1
O O16 4 0.1440 0.8570 0.6196 1
O O17 4 0.1534 0.9226 0.2956 1
O O18 4 0.1590 0.0716 0.8153 1
O O19 4 0.1608 0.1448 0.1356 1
O O20 4 0.2389 0.1691 0.4882 1
O O21 4 0.2402 0.8260 0.9828 1
] | 2.842 | 0.31351351351351353 |
MP | BaTiO3 | data_[Ba3Ti3O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.7547]
_cell_length_b [5.7547]
_cell_length_c [7.1100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [BaTiO3]
_chemical_formula_sum '[Ba3 Ti3 O9]'
_cell_volume [203.9110]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 3 0.0000 0.0000 0.0021 1
Ti Ti1 3 0.0000 0.0000 0.5164 1
O O2 9 0.1703 0.3406 0.3143 1
] | 2.509 | 0.2767788196359625 |
MP | Li2V(CO3)2 | data_[Li16V8C16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [11.8466]
_cell_length_b [16.6216]
_cell_length_c [5.3221]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Li2V(CO3)2]
_chemical_formula_sum '[Li16 V8 C16 O48]'
_cell_volume [1047.9669]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 16 0.0271 0.1644 0.3436 1
V V1 8 0.0000 0.0000 0.8831 1
C C2 16 0.0506 0.3494 0.3118 1
O O3 16 0.0241 0.4010 0.1307 1
O O4 16 0.0518 0.3749 0.5350 1
O O5 16 0.0775 0.2760 0.2588 1
] | 2.676 | 0.2952013237727524 |
MP | SiO2 | data_[Si24O48]
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 [C2/m]
_cell_length_a [13.0746]
_cell_length_b [22.4310]
_cell_length_c [4.9798]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.8271]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si24 O48]'
_cell_volume [1411.8198]
_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 8 0.0730 0.4337 0.3097 1
Si Si1 8 0.1165 0.2518 0.7037 1
Si Si2 8 0.1958 0.3211 0.2559 1
O O3 8 0.1151 0.2860 0.9947 1
O O4 8 0.1716 0.6081 0.2812 1
O O5 8 0.1822 0.1886 0.7657 1
O O6 8 0.1823 0.2950 0.5478 1
O O7 4 0.0000 0.2390 0.5000 1
O O8 4 0.0000 0.4039 0.5000 1
O O9 4 0.0000 0.4406 0.0000 1
O O10 4 0.1141 0.5000 0.4322 1
] | 5.683 | 0.6269167126309984 |
MP | KV12O30 | data_[K2V24O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6/mcc]
_cell_length_a [10.8762]
_cell_length_b [10.8762]
_cell_length_c [15.2910]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [192]
_chemical_formula_structural [KV12O30]
_chemical_formula_sum '[K2 V24 O60]'
_cell_volume [1566.4635]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.0000 0.2500 1
V V1 24 0.1197 0.3651 0.1157 1
O O2 24 0.0590 0.2870 0.3562 1
O O3 24 0.1621 0.5079 0.1698 1
O O4 12 0.1351 0.4043 0.0000 1
] | 0.367 | 0.0404853833425262 |
MP | Li12Cr5O16 | data_[Li12Cr5O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.8343]
_cell_length_b [5.8393]
_cell_length_c [9.6583]
_cell_angle_alpha [89.8729]
_cell_angle_beta [89.9745]
_cell_angle_gamma [60.1833]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li12Cr5O16]
_chemical_formula_sum '[Li12 Cr5 O16]'
_cell_volume [285.4831]
_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 0.0094 0.0036 0.9243 1
Li Li1 1 0.1595 0.6651 0.7656 1
Li Li2 1 0.1600 0.2025 0.7625 1
Li Li3 1 0.2090 0.6204 0.0371 1
Li Li4 1 0.2142 0.1656 0.0426 1
Li Li5 1 0.3473 0.8253 0.2643 1
Li Li6 1 0.3550 0.3115 0.2545 1
Li Li7 1 0.3710 0.8360 0.5095 1
Li Li8 1 0.6553 0.1719 0.0431 1
Li Li9 1 0.6809 0.6804 0.7487 1
Li Li10 1 0.8439 0.3350 0.5362 1
Li Li11 1 0.8482 0.8629 0.5405 1
Cr Cr12 1 0.3011 0.3650 0.5123 1
Cr Cr13 1 0.6306 0.2168 0.7621 1
Cr Cr14 1 0.6639 0.6767 0.0134 1
Cr Cr15 1 0.8429 0.3324 0.2749 1
Cr Cr16 1 0.8436 0.8283 0.2743 1
O O17 1 0.0208 0.5044 0.6310 1
O O18 1 0.1612 0.1820 0.3979 1
O O19 1 0.1755 0.6583 0.3981 1
O O20 1 0.3579 0.8256 0.9186 1
O O21 1 0.3785 0.3148 0.8843 1
O O22 1 0.4930 0.4980 0.6426 1
O O23 1 0.4946 0.0501 0.6395 1
O O24 1 0.5339 0.9748 0.1478 1
O O25 1 0.5436 0.4927 0.1471 1
O O26 1 0.6712 0.1679 0.3917 1
O O27 1 0.6949 0.6437 0.3816 1
O O28 1 0.8110 0.3563 0.8891 1
O O29 1 0.8356 0.8186 0.9076 1
O O30 1 0.9528 0.0326 0.6903 1
O O31 1 0.9937 0.5025 0.1482 1
O O32 1 0.9957 0.0143 0.1639 1
] | 0.6 | 0.06618863761720904 |
MP | Ho2SeOF2 | data_[Ho12Se6O6F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [13.3802]
_cell_length_b [13.3802]
_cell_length_c [3.7327]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Ho2SeOF2]
_chemical_formula_sum '[Ho12 Se6 O6 F12]'
_cell_volume [578.7362]
_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
[
Ho Ho0 6 0.0550 0.2882 0.2500 1
Ho Ho1 6 0.1162 0.6019 0.2500 1
Se Se2 6 0.2065 0.4873 0.7500 1
O O3 6 0.0142 0.5879 0.7500 1
F F4 6 0.0666 0.7527 0.2500 1
F F5 6 0.1003 0.2050 0.7500 1
] | 2.866 | 0.3161610590182019 |
MP | Y2GaHg | data_[Y4Ga2Hg2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ga 1.8100 1.3000 0.7600
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.8623]
_cell_length_b [12.3129]
_cell_length_c [17.4100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Y2GaHg]
_chemical_formula_sum '[Y4 Ga2 Hg2]'
_cell_volume [2542.9069]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.2300 0.0000 0.0000 1
Ga Ga1 2 0.0000 0.0000 0.0000 1
Hg Hg2 2 0.0000 0.5000 0.5000 1
] | 0.132 | 0.014561500275785991 |
MP | Rb5Er(MoO4)4 | data_[Rb10Er2Mo8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Er 1.2400 1.7500 1.0300
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [11.6519]
_cell_length_b [8.1119]
_cell_length_c [11.4288]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.4710]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Rb5Er(MoO4)4]
_chemical_formula_sum '[Rb10 Er2 Mo8 O32]'
_cell_volume [990.8656]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.1071 0.3507 0.1582 1
Rb Rb1 4 0.4093 0.1311 0.3554 1
Rb Rb2 2 0.5000 0.3851 0.7500 1
Er Er3 2 0.0000 0.0936 0.7500 1
Mo Mo4 4 0.1968 0.1450 0.5567 1
Mo Mo5 4 0.2852 0.3495 0.9464 1
O O6 4 0.1164 0.2920 0.8796 1
O O7 4 0.1173 0.1064 0.3851 1
O O8 4 0.1267 0.0277 0.6483 1
O O9 4 0.1781 0.3559 0.5851 1
O O10 4 0.3124 0.4490 0.3988 1
O O11 4 0.3510 0.3327 0.1164 1
O O12 4 0.3576 0.0954 0.6068 1
O O13 4 0.3676 0.2073 0.8902 1
] | 4.061 | 0.4479867622724766 |
MP | CrH18C5(NO)4 | data_[Cr4H72C20N16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [10.9089]
_cell_length_b [10.9089]
_cell_length_c [10.9089]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [CrH18C5(NO)4]
_chemical_formula_sum '[Cr4 H72 C20 N16 O16]'
_cell_volume [1298.1974]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 4 0.0028 0.9972 0.4972 1
H H1 12 0.0004 0.2703 0.1437 1
H H2 12 0.0010 0.1622 0.2646 1
H H3 12 0.0510 0.7785 0.9185 1
H H4 12 0.0558 0.5959 0.5648 1
H H5 12 0.0603 0.8870 0.7911 1
H H6 12 0.1459 0.3448 0.7677 1
C C7 12 0.0392 0.8737 0.8884 1
C C8 4 0.1370 0.1370 0.1370 1
C C9 4 0.1719 0.3281 0.6719 1
N N10 12 0.0358 0.1910 0.1812 1
N N11 4 0.0924 0.4076 0.5924 1
O O12 12 0.0389 0.6211 0.0816 1
O O13 4 0.0919 0.9081 0.4081 1
] | 3.194 | 0.3523441809156095 |
MP | P | data_[P24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.0248]
_cell_length_b [11.8630]
_cell_length_c [12.0190]
_cell_angle_alpha [94.1135]
_cell_angle_beta [98.7284]
_cell_angle_gamma [100.1856]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [P]
_chemical_formula_sum '[P24]'
_cell_volume [831.3926]
_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
[
P P0 2 0.0068 0.1350 0.3092 1
P P1 2 0.0524 0.3728 0.6322 1
P P2 2 0.0721 0.0022 0.1868 1
P P3 2 0.1495 0.0470 0.6879 1
P P4 2 0.2013 0.5153 0.3600 1
P P5 2 0.2219 0.0115 0.3669 1
P P6 2 0.2364 0.6317 0.9425 1
P P7 2 0.2365 0.6760 0.2775 1
P P8 2 0.2969 0.6829 0.4634 1
P P9 2 0.3969 0.3201 0.9858 1
P P10 2 0.4074 0.8139 0.9651 1
P P11 2 0.4862 0.6944 0.8341 1
] | 3.611 | 0.3983452840595698 |
MP | Hg2H12C4I5N | data_[Hg16H96C32I40N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [14.2606]
_cell_length_b [18.5761]
_cell_length_c [14.7846]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Hg2H12C4I5N]
_chemical_formula_sum '[Hg16 H96 C32 I40 N8]'
_cell_volume [3916.5315]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 8 0.0759 0.5463 0.9001 1
Hg Hg1 8 0.2192 0.1149 0.7115 1
H H2 8 0.0098 0.0475 0.0765 1
H H3 8 0.0425 0.1330 0.1818 1
H H4 8 0.0435 0.6983 0.2843 1
H H5 8 0.0444 0.2007 0.0422 1
H H6 8 0.0507 0.5777 0.5238 1
H H7 8 0.0530 0.6934 0.5351 1
H H8 8 0.0593 0.7459 0.9411 1
H H9 8 0.0679 0.6040 0.2721 1
H H10 8 0.1142 0.5345 0.4349 1
H H11 8 0.1989 0.7043 0.3802 1
H H12 8 0.2043 0.6099 0.3538 1
H H13 8 0.2080 0.6389 0.4695 1
C C14 8 0.0322 0.7018 0.4645 1
C C15 8 0.0326 0.6448 0.3136 1
C C16 8 0.0553 0.5702 0.4506 1
C C17 8 0.1793 0.6500 0.4024 1
I I18 8 0.0046 0.1100 0.7555 1
I I19 8 0.0508 0.0996 0.4452 1
I I20 8 0.2437 0.0252 0.1701 1
I I21 8 0.2455 0.2490 0.1491 1
I I22 8 0.2485 0.1159 0.9173 1
N N23 8 0.0742 0.6427 0.4073 1
] | 2.07 | 0.2283507997793712 |
MP | Tl2Te3 | data_[Tl8Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.3772]
_cell_length_b [6.6600]
_cell_length_c [8.1801]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.5071]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Tl2Te3]
_chemical_formula_sum '[Tl8 Te12]'
_cell_volume [702.2539]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 8 0.1081 0.3435 0.4493 1
Te Te1 8 0.1784 0.1446 0.0730 1
Te Te2 4 0.0000 0.1365 0.7500 1
] | 0.639 | 0.07049089906232764 |
MP | K3SbS4 | data_[K6Sb2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [7.8710]
_cell_length_b [7.8710]
_cell_length_c [7.8710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [K3SbS4]
_chemical_formula_sum '[K6 Sb2 S8]'
_cell_volume [487.6237]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 6 0.0000 0.0000 0.5000 1
Sb Sb1 2 0.0000 0.0000 0.0000 1
S S2 8 0.1744 0.1744 0.1744 1
] | 2.134 | 0.23541092112520684 |
MP | NaNbO3 | data_[Na8Nb8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [7.8513]
_cell_length_b [7.9341]
_cell_length_c [7.9443]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [NaNbO3]
_chemical_formula_sum '[Na8 Nb8 O24]'
_cell_volume [494.8707]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0035 0.7500 1
Na Na1 4 0.0000 0.4891 0.2500 1
Nb Nb2 8 0.2500 0.2500 0.0000 1
O O3 8 0.0000 0.2911 0.5392 1
O O4 8 0.2070 0.0000 0.0000 1
O O5 8 0.2098 0.2565 0.2500 1
] | 1.681 | 0.18543849972421403 |
MP | Ga4H12C15O31 | data_[Ga8H24C30O62]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Im-3]
_cell_length_a [11.7290]
_cell_length_b [11.7290]
_cell_length_c [11.7290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [204]
_chemical_formula_structural [Ga4H12C15O31]
_chemical_formula_sum '[Ga8 H24 C30 O62]'
_cell_volume [1613.5338]
_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
[
Ga Ga0 8 0.2500 0.2500 0.2500 1
H H1 24 0.0000 0.2164 0.3241 1
C C2 24 0.0000 0.2631 0.2425 1
C C3 6 0.0000 0.0000 0.5000 1
O O4 48 0.0942 0.2898 0.1960 1
O O5 12 0.0000 0.1003 0.5000 1
O O6 2 0.0000 0.0000 0.0000 1
] | 0.754 | 0.08317705460562604 |
MP | Li3CoPCO7 | data_[Li12Co4P4C4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.4411]
_cell_length_b [8.4666]
_cell_length_c [9.9335]
_cell_angle_alpha [95.5000]
_cell_angle_beta [90.2588]
_cell_angle_gamma [90.4456]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3CoPCO7]
_chemical_formula_sum '[Li12 Co4 P4 C4 O28]'
_cell_volume [539.2011]
_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 0.0188 0.2746 0.8715 1
Li Li1 1 0.0282 0.2837 0.3763 1
Li Li2 1 0.2503 0.1035 0.6103 1
Li Li3 1 0.2508 0.1002 0.1146 1
Li Li4 1 0.2522 0.6512 0.3985 1
Li Li5 1 0.4727 0.2822 0.3750 1
Li Li6 1 0.4764 0.2774 0.8714 1
Li Li7 1 0.5086 0.7237 0.1371 1
Li Li8 1 0.5110 0.7237 0.6098 1
Li Li9 1 0.7419 0.8941 0.3932 1
Li Li10 1 0.7449 0.8991 0.8813 1
Li Li11 1 0.9979 0.7266 0.6136 1
Co Co12 1 0.2528 0.6672 0.8938 1
Co Co13 1 0.7508 0.3309 0.1033 1
Co Co14 1 0.7515 0.3317 0.6041 1
Co Co15 1 0.9958 0.7305 0.1436 1
P P16 1 0.2486 0.4090 0.1407 1
P P17 1 0.2515 0.4157 0.6394 1
P P18 1 0.7510 0.5863 0.8654 1
P P19 1 0.7525 0.5905 0.3622 1
C C20 1 0.2424 0.9626 0.3476 1
C C21 1 0.2469 0.9614 0.8481 1
C C22 1 0.7491 0.0385 0.6506 1
C C23 1 0.7508 0.0384 0.1513 1
O O24 1 0.0619 0.3050 0.0831 1
O O25 1 0.0637 0.3088 0.5862 1
O O26 1 0.2365 0.8467 0.2481 1
O O27 1 0.2400 0.8417 0.7549 1
O O28 1 0.2457 0.1084 0.3150 1
O O29 1 0.2471 0.5776 0.0889 1
O O30 1 0.2490 0.4278 0.2960 1
O O31 1 0.2490 0.1059 0.8151 1
O O32 1 0.2499 0.4336 0.7980 1
O O33 1 0.2505 0.9306 0.4704 1
O O34 1 0.2530 0.9292 0.9730 1
O O35 1 0.2543 0.5790 0.5867 1
O O36 1 0.4375 0.3116 0.0830 1
O O37 1 0.4382 0.3090 0.5886 1
O O38 1 0.5602 0.6900 0.4051 1
O O39 1 0.5647 0.6912 0.9172 1
O O40 1 0.7411 0.1579 0.2431 1
O O41 1 0.7462 0.8926 0.6807 1
O O42 1 0.7484 0.0735 0.5268 1
O O43 1 0.7490 0.4198 0.9162 1
O O44 1 0.7503 0.4231 0.4124 1
O O45 1 0.7523 0.1562 0.7463 1
O O46 1 0.7537 0.0650 0.0262 1
O O47 1 0.7560 0.8932 0.1887 1
O O48 1 0.7606 0.5680 0.7089 1
O O49 1 0.7626 0.5681 0.2008 1
O O50 1 0.9392 0.6907 0.9268 1
O O51 1 0.9419 0.6936 0.4111 1
] | 2.297 | 0.253392167677882 |
MP | LiFeF3 | data_[Li8Fe8F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.6846]
_cell_length_b [7.8285]
_cell_length_c [5.7906]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.4710]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiFeF3]
_chemical_formula_sum '[Li8 Fe8 F24]'
_cell_volume [492.9297]
_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 0.0000 0.0684 0.7500 1
Li Li1 4 0.0000 0.3079 0.2500 1
Fe Fe2 8 0.2466 0.4140 0.8127 1
F F3 8 0.0739 0.1355 0.1153 1
F F4 8 0.1328 0.4505 0.4396 1
F F5 8 0.1865 0.1590 0.7845 1
] | 3.246 | 0.35808052950910096 |
MP | KRb2ScF6 | data_[K2Rb4Sc2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
Sc 1.3600 1.6000 0.8850
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.4466]
_cell_length_b [6.5142]
_cell_length_c [11.1757]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.0886]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KRb2ScF6]
_chemical_formula_sum '[K2 Rb4 Sc2 F12]'
_cell_volume [384.0202]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.2437 0.0330 0.7500 1
K K1 2 0.5000 0.0000 0.5000 1
Sc Sc2 2 0.0000 0.0000 0.0000 1
F F3 4 0.1387 0.2456 0.4605 1
F F4 4 0.2218 0.6824 0.4675 1
F F5 4 0.2858 0.0226 0.2177 1
] | 6.599 | 0.7279646993932709 |
MP | K2Ge4O9 | data_[K12Ge24O54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3c1]
_cell_length_a [12.0545]
_cell_length_b [12.0545]
_cell_length_c [9.9600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [165]
_chemical_formula_structural [K2Ge4O9]
_chemical_formula_sum '[K12 Ge24 O54]'
_cell_volume [1253.3934]
_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
[
K K0 12 0.0019 0.3366 0.4282 1
Ge Ge1 12 0.1506 0.4859 0.7144 1
Ge Ge2 6 0.0000 0.1765 0.7500 1
Ge Ge3 4 0.3333 0.6667 0.4621 1
Ge Ge4 2 0.0000 0.0000 0.0000 1
O O5 12 0.0705 0.1503 0.3848 1
O O6 12 0.1139 0.3256 0.6682 1
O O7 12 0.1832 0.5809 0.5700 1
O O8 12 0.2522 0.5157 0.8520 1
O O9 6 0.0000 0.4766 0.7500 1
] | 3.005 | 0.33149476006618867 |
MP | Nd3Fe5O12 | data_[Nd24Fe40O96]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.7814]
_cell_length_b [12.7814]
_cell_length_c [12.7814]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Nd3Fe5O12]
_chemical_formula_sum '[Nd24 Fe40 O96]'
_cell_volume [2088.0132]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 24 0.0000 0.2500 0.1250 1
Fe Fe1 24 0.0000 0.2500 0.3750 1
Fe Fe2 16 0.0000 0.0000 0.0000 1
O O3 96 0.0284 0.0544 0.6496 1
] | 1.833 | 0.20220628792057363 |
MP | Ti3Cr2Fe(PO4)6 | data_[Ti9Cr6Fe3P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Cr 1.6600 1.4000 0.9400
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.6715]
_cell_length_b [8.6715]
_cell_length_c [21.1886]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Ti3Cr2Fe(PO4)6]
_chemical_formula_sum '[Ti9 Cr6 Fe3 P18 O72]'
_cell_volume [1379.8213]
_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
[
Ti Ti0 3 0.0000 0.0000 0.3535 1
Ti Ti1 3 0.0000 0.0000 0.6452 1
Ti Ti2 3 0.0000 0.0000 0.8553 1
Cr Cr3 3 0.0000 0.0000 0.0030 1
Cr Cr4 3 0.0000 0.0000 0.5006 1
Fe Fe5 3 0.0000 0.0000 0.1447 1
P P6 9 0.0390 0.3710 0.9161 1
P P7 9 0.0410 0.6677 0.4159 1
O O8 9 0.0019 0.2063 0.1892 1
O O9 9 0.0186 0.1809 0.9234 1
O O10 9 0.0254 0.8390 0.4208 1
O O11 9 0.1458 0.6690 0.4760 1
O O12 9 0.1460 0.4758 0.9761 1
O O13 9 0.1515 0.6747 0.3577 1
O O14 9 0.1655 0.6902 0.7414 1
O O15 9 0.1664 0.4856 0.2493 1
] | 0.114 | 0.01257584114726972 |
MP | Sb2Os(OF7)2 | data_[Sb4Os2O4F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Os 2.2000 1.3000 0.6730
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.7319]
_cell_length_b [9.0392]
_cell_length_c [10.4510]
_cell_angle_alpha [97.4841]
_cell_angle_beta [111.2364]
_cell_angle_gamma [110.6220]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sb2Os(OF7)2]
_chemical_formula_sum '[Sb4 Os2 O4 F28]'
_cell_volume [608.7320]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 2 0.0927 0.8013 0.1358 1
Sb Sb1 2 0.4450 0.3464 0.6809 1
Os Os2 2 0.1772 0.7624 0.7517 1
O O3 2 0.0010 0.4377 0.3006 1
O O4 2 0.2336 0.7730 0.6104 1
F F5 2 0.0226 0.1600 0.2964 1
F F6 2 0.0878 0.8217 0.3165 1
F F7 2 0.0970 0.4242 0.9357 1
F F8 2 0.1094 0.1244 0.9457 1
F F9 2 0.1260 0.7713 0.9534 1
F F10 2 0.2297 0.4074 0.5862 1
F F11 2 0.2713 0.1153 0.6115 1
F F12 2 0.3138 0.7189 0.2079 1
F F13 2 0.3146 0.0138 0.2032 1
F F14 2 0.3492 0.4314 0.2392 1
F F15 2 0.3520 0.9831 0.8662 1
F F16 2 0.3886 0.7187 0.8662 1
F F17 2 0.4083 0.3588 0.8505 1
F F18 2 0.4837 0.6765 0.4737 1
] | 1.386 | 0.15289575289575288 |
MP | DyFe3(BO3)4 | data_[Dy3Fe9B12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Fe 1.8300 1.4000 0.8525
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [9.6180]
_cell_length_b [9.6180]
_cell_length_c [7.6684]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [DyFe3(BO3)4]
_chemical_formula_sum '[Dy3 Fe9 B12 O36]'
_cell_volume [614.3356]
_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
[
Dy Dy0 3 0.0000 0.6642 0.6667 1
Fe Fe1 6 0.2137 0.5484 0.3439 1
Fe Fe2 3 0.0000 0.1156 0.6667 1
B B3 6 0.1237 0.4481 0.8468 1
B B4 3 0.0000 0.2208 0.1667 1
B B5 3 0.0000 0.6676 0.1667 1
O O6 6 0.0102 0.4753 0.4815 1
O O7 6 0.1234 0.3060 0.8200 1
O O8 6 0.1446 0.6694 0.1756 1
O O9 6 0.1477 0.3608 0.1821 1
O O10 6 0.2744 0.5818 0.8706 1
O O11 3 0.0000 0.0770 0.1667 1
O O12 3 0.0000 0.8116 0.1667 1
] | 2.294 | 0.25306122448979596 |
MP | LaGaO3 | data_[La4Ga4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.5398]
_cell_length_b [7.8533]
_cell_length_c [5.5939]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [LaGaO3]
_chemical_formula_sum '[La4 Ga4 O12]'
_cell_volume [243.3683]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0000 0.2500 0.9913 1
Ga Ga1 4 0.0000 0.0000 0.5000 1
O O2 8 0.2500 0.0453 0.7500 1
O O3 4 0.0000 0.2500 0.4184 1
] | 3.194 | 0.3523441809156095 |
MP | Na15W7N19 | data_[Na30W14N38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
W 2.3600 1.3500 0.7667
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.2927]
_cell_length_b [11.7761]
_cell_length_c [18.8748]
_cell_angle_alpha [91.6643]
_cell_angle_beta [93.6445]
_cell_angle_gamma [102.6713]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na15W7N19]
_chemical_formula_sum '[Na30 W14 N38]'
_cell_volume [1360.5320]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0402 0.6430 0.9947 1
Na Na1 2 0.0906 0.9822 0.6359 1
Na Na2 2 0.0949 0.0870 0.0841 1
Na Na3 2 0.0993 0.3077 0.1957 1
Na Na4 2 0.1413 0.2310 0.7045 1
Na Na5 2 0.1802 0.8427 0.1651 1
Na Na6 2 0.2636 0.0030 0.8058 1
Na Na7 2 0.3051 0.8899 0.0060 1
Na Na8 2 0.3164 0.7734 0.6045 1
Na Na9 2 0.3236 0.0737 0.4815 1
Na Na10 2 0.3494 0.5226 0.7020 1
Na Na11 2 0.4246 0.6330 0.1628 1
Na Na12 2 0.4567 0.8525 0.3638 1
Na Na13 2 0.4598 0.3759 0.5499 1
Na Na14 1 0.0000 0.5000 0.5000 1
Na Na15 1 0.5000 0.5000 0.0000 1
W W16 2 0.0415 0.7656 0.4588 1
W W17 2 0.1024 0.4588 0.8559 1
W W18 2 0.2017 0.5878 0.3067 1
W W19 2 0.2550 0.3317 0.3851 1
W W20 2 0.3000 0.2192 0.9444 1
W W21 2 0.3239 0.0803 0.2762 1
W W22 2 0.4165 0.7520 0.8687 1
N N23 2 0.0325 0.6304 0.2272 1
N N24 2 0.0328 0.1199 0.9462 1
N N25 2 0.0678 0.3227 0.4606 1
N N26 2 0.0954 0.9545 0.2611 1
N N27 2 0.1089 0.5059 0.0929 1
N N28 2 0.1169 0.6577 0.3883 1
N N29 2 0.1623 0.4222 0.3101 1
N N30 2 0.1713 0.1660 0.5790 1
N N31 2 0.1948 0.8242 0.8784 1
N N32 2 0.2502 0.1788 0.3523 1
N N33 2 0.2620 0.3704 0.9121 1
N N34 2 0.2892 0.8717 0.4890 1
N N35 2 0.2987 0.5962 0.8290 1
N N36 2 0.3723 0.1642 0.1884 1
N N37 2 0.4284 0.9640 0.6927 1
N N38 2 0.4427 0.2459 0.0390 1
N N39 2 0.4700 0.5956 0.5823 1
N N40 2 0.4794 0.1621 0.8871 1
N N41 2 0.4846 0.6498 0.2952 1
] | 1.638 | 0.1806949806949807 |
MP | LaH6S3(NO3)3 | data_[La2H12S6N6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.0794]
_cell_length_b [9.8683]
_cell_length_c [9.8737]
_cell_angle_alpha [60.0940]
_cell_angle_beta [89.3700]
_cell_angle_gamma [89.7236]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LaH6S3(NO3)3]
_chemical_formula_sum '[La2 H12 S6 N6 O18]'
_cell_volume [513.4443]
_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
[
La La0 1 0.2510 0.3331 0.3333 1
La La1 1 0.7508 0.6669 0.6667 1
H H2 1 0.1263 0.8880 0.9108 1
H H3 1 0.1271 0.9069 0.2026 1
H H4 1 0.2315 0.3296 0.7328 1
H H5 1 0.2696 0.7335 0.9369 1
H H6 1 0.2697 0.9376 0.3271 1
H H7 1 0.3704 0.2003 0.8871 1
H H8 1 0.6247 0.7984 0.1071 1
H H9 1 0.6312 0.1033 0.0980 1
H H10 1 0.7263 0.0616 0.6777 1
H H11 1 0.7689 0.6748 0.2627 1
H H12 1 0.7754 0.2624 0.0617 1
H H13 1 0.8673 0.0990 0.8006 1
S S14 1 0.2486 0.9135 0.6846 1
S S15 1 0.2500 0.4013 0.9135 1
S S16 1 0.2522 0.6845 0.4015 1
S S17 1 0.7488 0.3174 0.5974 1
S S18 1 0.7508 0.0855 0.3169 1
S S19 1 0.7513 0.5983 0.0851 1
N N20 1 0.2364 0.2722 0.8526 1
N N21 1 0.2616 0.8533 0.8741 1
N N22 1 0.2647 0.8742 0.2704 1
N N23 1 0.7339 0.1293 0.7295 1
N N24 1 0.7628 0.7300 0.1431 1
N N25 1 0.7660 0.1429 0.1284 1
O O26 1 0.0492 0.8542 0.6484 1
O O27 1 0.0499 0.6488 0.4964 1
O O28 1 0.0506 0.4952 0.8531 1
O O29 1 0.2444 0.0848 0.6104 1
O O30 1 0.2524 0.6090 0.3055 1
O O31 1 0.2528 0.3046 0.0846 1
O O32 1 0.4490 0.8522 0.6519 1
O O33 1 0.4497 0.6532 0.4952 1
O O34 1 0.4504 0.4971 0.8536 1
O O35 1 0.5482 0.1438 0.3536 1
O O36 1 0.5500 0.5031 0.1453 1
O O37 1 0.5511 0.3482 0.5028 1
O O38 1 0.7478 0.3936 0.6922 1
O O39 1 0.7506 0.9149 0.3920 1
O O40 1 0.7515 0.6930 0.9147 1
O O41 1 0.9487 0.1500 0.3473 1
O O42 1 0.9503 0.5039 0.1482 1
O O43 1 0.9513 0.3525 0.5026 1
] | 4.215 | 0.46497517926089355 |
MP | Na3SnPCO7 | data_[Na6Sn2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sn 1.9600 1.4500 0.8300
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 [P2_1/m]
_cell_length_a [5.4961]
_cell_length_b [7.2657]
_cell_length_c [9.3942]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.3772]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na3SnPCO7]
_chemical_formula_sum '[Na6 Sn2 P2 C2 O14]'
_cell_volume [372.8182]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.2495 0.5200 0.7248 1
Na Na1 2 0.2211 0.2500 0.0941 1
Sn Sn2 2 0.2593 0.7500 0.3424 1
P P3 2 0.2882 0.2500 0.4049 1
C C4 2 0.3191 0.7500 0.0380 1
O O5 4 0.1759 0.0794 0.3191 1
O O6 2 0.0998 0.7500 0.0767 1
O O7 2 0.2386 0.2500 0.5650 1
O O8 2 0.3560 0.7500 0.9049 1
O O9 2 0.4282 0.7500 0.5978 1
O O10 2 0.4919 0.2500 0.8614 1
] | 2.831 | 0.31230005515719805 |
MP | Ba(As3Pt2)2 | data_[Ba4As24Pt16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
As 2.1800 1.1500 0.6600
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.8528]
_cell_length_b [8.4653]
_cell_length_c [12.1806]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7436]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba(As3Pt2)2]
_chemical_formula_sum '[Ba4 As24 Pt16]'
_cell_volume [912.7476]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.3943 0.7500 1
As As1 8 0.1150 0.0228 0.1913 1
As As2 8 0.1312 0.2541 0.4455 1
As As3 8 0.2500 0.3735 0.0552 1
Pt Pt4 8 0.2122 0.2951 0.2502 1
Pt Pt5 4 0.0000 0.0000 0.0000 1
Pt Pt6 4 0.0000 0.5000 0.0000 1
] | 0.19 | 0.020959735245449532 |
MP | Sm2Ti2S2O5 | data_[Sm4Ti4S4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Ti 1.5400 1.4000 0.8517
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.8429]
_cell_length_b [3.8429]
_cell_length_c [23.2286]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Sm2Ti2S2O5]
_chemical_formula_sum '[Sm4 Ti4 S4 O10]'
_cell_volume [343.0396]
_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
[
Sm Sm0 4 0.0000 0.0000 0.1661 1
Ti Ti1 4 0.0000 0.0000 0.4220 1
S S2 4 0.0000 0.0000 0.2958 1
O O3 8 0.0000 0.5000 0.0977 1
O O4 2 0.0000 0.0000 0.5000 1
] | 0.78 | 0.08604522890237176 |
MP | HfCrAgS4 | data_[Hf1Cr1Ag1S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Cr 1.6600 1.4000 0.9400
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.1100]
_cell_length_b [3.5989]
_cell_length_c [6.5549]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5259]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [HfCrAgS4]
_chemical_formula_sum '[Hf1 Cr1 Ag1 S4]'
_cell_volume [144.0874]
_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
[
Hf Hf0 1 0.0000 0.5000 0.0000 1
Cr Cr1 1 0.5000 0.0000 0.0000 1
Ag Ag2 1 0.5000 0.0000 0.5000 1
S S3 2 0.1799 0.0000 0.2184 1
S S4 2 0.3412 0.5000 0.7892 1
] | 0.337 | 0.03717595146166575 |
MP | Tm2MgSe4 | data_[Tm8Mg4Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Mg 1.3100 1.5000 0.8600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.3920]
_cell_length_b [8.5625]
_cell_length_c [13.8026]
_cell_angle_alpha [80.9695]
_cell_angle_beta [84.7106]
_cell_angle_gamma [89.9911]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Tm2MgSe4]
_chemical_formula_sum '[Tm8 Mg4 Se16]'
_cell_volume [859.0285]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 2 0.1364 0.6997 0.7002 1
Tm Tm1 2 0.2416 0.8744 0.0004 1
Tm Tm2 2 0.3683 0.0453 0.3013 1
Tm Tm3 2 0.3685 0.5550 0.2987 1
Mg Mg4 2 0.1325 0.1993 0.7025 1
Mg Mg5 2 0.2488 0.3761 0.9977 1
Se Se6 2 0.0971 0.6473 0.8963 1
Se Se7 2 0.1054 0.1546 0.8918 1
Se Se8 2 0.1766 0.7808 0.3752 1
Se Se9 2 0.1888 0.2810 0.3770 1
Se Se10 2 0.3070 0.9763 0.6250 1
Se Se11 2 0.3079 0.4609 0.6259 1
Se Se12 2 0.3973 0.1015 0.1045 1
Se Se13 2 0.4019 0.5956 0.1026 1
] | 2.264 | 0.24975179260893546 |
MP | B2(CN2)3 | data_[B4C6N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.4219]
_cell_length_b [2.6972]
_cell_length_c [5.6852]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8975]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [B2(CN2)3]
_chemical_formula_sum '[B4 C6 N12]'
_cell_volume [256.9304]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 4 0.0991 0.0000 0.2342 1
C C1 4 0.1568 0.5000 0.9677 1
C C2 2 0.0000 0.0000 0.5000 1
N N3 4 0.0406 0.0000 0.3596 1
N N4 4 0.1243 0.5000 0.1571 1
N N5 4 0.1783 0.5000 0.7905 1
] | 1.517 | 0.1673469387755102 |
MP | BiRhO3 | data_[Bi4Rh4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Rh 2.2800 1.3500 0.7450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.9213]
_cell_length_b [7.8122]
_cell_length_c [5.4401]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BiRhO3]
_chemical_formula_sum '[Bi4 Rh4 O12]'
_cell_volume [251.6485]
_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 0.0667 0.2500 0.9826 1
Rh Rh1 4 0.0000 0.0000 0.5000 1
O O2 8 0.1874 0.5467 0.1743 1
O O3 4 0.0461 0.7500 0.6206 1
] | 0.41 | 0.04522890237175951 |
MP | Li3GaGeO5 | data_[Li12Ga4Ge4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ga 1.8100 1.3000 0.7600
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [5.5282]
_cell_length_b [16.0541]
_cell_length_c [5.0146]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Li3GaGeO5]
_chemical_formula_sum '[Li12 Ga4 Ge4 O20]'
_cell_volume [445.0442]
_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 0.1624 0.4959 0.9950 1
Li Li1 4 0.1707 0.3027 0.9933 1
Li Li2 4 0.1741 0.9033 0.9927 1
Ga Ga3 4 0.1707 0.7009 0.9928 1
Ge Ge4 4 0.1618 0.0968 0.9988 1
O O5 4 0.1398 0.8979 0.5991 1
O O6 4 0.1520 0.2945 0.5941 1
O O7 4 0.1798 0.5087 0.6009 1
O O8 4 0.1807 0.1059 0.6366 1
O O9 4 0.1825 0.6911 0.6167 1
] | 3.493 | 0.38532818532818536 |
MP | UAl4B3O14 | data_[U2Al8B6O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Al 1.6100 1.2500 0.6750
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.6541]
_cell_length_b [5.6505]
_cell_length_c [10.6848]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.8153]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [UAl4B3O14]
_chemical_formula_sum '[U2 Al8 B6 O28]'
_cell_volume [537.2658]
_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
[
U U0 2 0.1056 0.2500 0.7741 1
Al Al1 2 0.1397 0.2500 0.3276 1
Al Al2 2 0.4138 0.2500 0.2320 1
Al Al3 2 0.5000 0.0000 0.0000 1
Al Al4 2 0.5000 0.0000 0.5000 1
B B5 2 0.2076 0.7500 0.4173 1
B B6 2 0.2136 0.7500 0.8565 1
B B7 2 0.4921 0.7500 0.2491 1
O O8 4 0.1229 0.5475 0.3818 1
O O9 4 0.2857 0.5359 0.8947 1
O O10 4 0.4889 0.5371 0.3152 1
O O11 2 0.0217 0.2500 0.8983 1
O O12 2 0.0644 0.7500 0.7708 1
O O13 2 0.1831 0.2500 0.6448 1
O O14 2 0.2207 0.2500 0.2018 1
O O15 2 0.3597 0.2500 0.4296 1
O O16 2 0.3620 0.7500 0.4749 1
O O17 2 0.4601 0.2500 0.0914 1
O O18 2 0.4888 0.7500 0.1206 1
] | 0.368 | 0.040595697738554884 |
MP | Sr2GeSe4 | data_[Sr8Ge4Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ge 2.0100 1.2500 0.7700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [10.4506]
_cell_length_b [10.7456]
_cell_length_c [7.4991]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [Sr2GeSe4]
_chemical_formula_sum '[Sr8 Ge4 Se16]'
_cell_volume [842.1275]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.0000 1
Sr Sr1 4 0.2500 0.3099 0.0554 1
Ge Ge2 4 0.2500 0.2257 0.5373 1
Se Se3 8 0.0618 0.2203 0.3555 1
Se Se4 4 0.2500 0.0704 0.7686 1
Se Se5 4 0.2500 0.4241 0.6875 1
] | 1.728 | 0.19062327633756207 |
MP | PbS | data_[Pb8S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [6.0043]
_cell_length_b [6.0071]
_cell_length_c [32.8262]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [PbS]
_chemical_formula_sum '[Pb8 S8]'
_cell_volume [1183.9869]
_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
[
Pb Pb0 8 0.0000 0.1630 0.2067 1
S S1 8 0.0000 0.1611 0.2887 1
] | 2.096 | 0.23121897407611697 |
MP | KAlGeO4 | data_[K24Al24Ge24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Al 1.6100 1.2500 0.6750
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [18.6610]
_cell_length_b [18.6610]
_cell_length_c [8.7309]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [KAlGeO4]
_chemical_formula_sum '[K24 Al24 Ge24 O96]'
_cell_volume [2633.0741]
_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
[
K K0 6 0.0058 0.4768 0.9899 1
K K1 6 0.1364 0.3325 0.9861 1
K K2 6 0.1480 0.8150 0.4902 1
K K3 2 0.0000 0.0000 0.0012 1
K K4 2 0.3333 0.6667 0.4810 1
K K5 2 0.3333 0.6667 0.9837 1
Al Al6 6 0.0002 0.6697 0.7928 1
Al Al7 6 0.0108 0.8397 0.1701 1
Al Al8 6 0.1622 0.5103 0.6901 1
Al Al9 6 0.1791 0.6785 0.1895 1
Ge Ge10 6 0.0008 0.6656 0.1852 1
Ge Ge11 6 0.0111 0.8430 0.7865 1
Ge Ge12 6 0.1620 0.5060 0.3091 1
Ge Ge13 6 0.1775 0.6812 0.8086 1
O O14 6 0.0119 0.3335 0.4888 1
O O15 6 0.0297 0.2603 0.2215 1
O O16 6 0.0297 0.7648 0.2602 1
O O17 6 0.0461 0.8588 0.9781 1
O O18 6 0.0629 0.9353 0.2683 1
O O19 6 0.0693 0.4304 0.2187 1
O O20 6 0.0730 0.6352 0.2378 1
O O21 6 0.0961 0.1947 0.6712 1
O O22 6 0.0963 0.4085 0.7619 1
O O23 6 0.1032 0.7043 0.7326 1
O O24 6 0.1392 0.5738 0.8067 1
O O25 6 0.1419 0.5259 0.4981 1
O O26 6 0.2015 0.7172 0.9996 1
O O27 6 0.2063 0.6010 0.2100 1
O O28 6 0.2354 0.4726 0.3111 1
O O29 6 0.2675 0.5377 0.7030 1
] | 3.938 | 0.43441809156094874 |
MP | MnP2H4O5 | data_[Mn4P8H16O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
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 [8.0815]
_cell_length_b [7.3769]
_cell_length_c [10.0772]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.4590]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MnP2H4O5]
_chemical_formula_sum '[Mn4 P8 H16 O20]'
_cell_volume [581.7372]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.2056 0.0323 0.0944 1
P P1 4 0.0369 0.1731 0.3408 1
P P2 4 0.4633 0.1111 0.6944 1
H H3 4 0.1284 0.5964 0.1908 1
H H4 4 0.1446 0.0473 0.4275 1
H H5 4 0.3919 0.5509 0.1267 1
H H6 4 0.4030 0.1159 0.8154 1
O O7 4 0.0276 0.1509 0.9222 1
O O8 4 0.0979 0.1978 0.2102 1
O O9 4 0.2806 0.6181 0.4881 1
O O10 4 0.3413 0.5925 0.7668 1
O O11 4 0.3932 0.2292 0.1000 1
] | 0.446 | 0.04920022062879206 |
MP | Cs2LiNF6 | data_[Cs8Li4N4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Li 0.9800 1.4500 0.9000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.5459]
_cell_length_b [8.5459]
_cell_length_c [8.5459]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2LiNF6]
_chemical_formula_sum '[Cs8 Li4 N4 F24]'
_cell_volume [624.1386]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Li Li1 4 0.0000 0.0000 0.0000 1
N N2 4 0.0000 0.0000 0.5000 1
F F3 24 0.0000 0.0000 0.2798 1
] | 2.73 | 0.30115830115830117 |
MP | Ga3PO7 | data_[Ga9P3O21]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [8.0107]
_cell_length_b [8.0107]
_cell_length_c [6.8144]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ga3PO7]
_chemical_formula_sum '[Ga9 P3 O21]'
_cell_volume [378.7053]
_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
[
Ga Ga0 9 0.2032 0.4064 0.3797 1
P P1 3 0.0000 0.0000 0.1251 1
O O2 9 0.0811 0.5406 0.2749 1
O O3 9 0.1063 0.2126 0.1839 1
O O4 3 0.0000 0.0000 0.8909 1
] | 3.131 | 0.3453943739658025 |
MP | Bi4I2O5 | data_[Bi16I8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [11.4969]
_cell_length_b [5.8123]
_cell_length_c [15.1982]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.2445]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Bi4I2O5]
_chemical_formula_sum '[Bi16 I8 O20]'
_cell_volume [999.4127]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 2 0.0738 0.2451 0.4602 1
Bi Bi1 2 0.0934 0.2417 0.7047 1
Bi Bi2 2 0.2271 0.7513 0.1475 1
Bi Bi3 2 0.2659 0.7332 0.6359 1
Bi Bi4 2 0.2705 0.6928 0.8846 1
Bi Bi5 2 0.3732 0.2521 0.2968 1
Bi Bi6 2 0.4097 0.1341 0.0413 1
Bi Bi7 2 0.4278 0.1614 0.7861 1
I I8 2 0.0563 0.2517 0.2235 1
I I9 2 0.1201 0.2708 0.9519 1
I I10 2 0.2233 0.7535 0.3840 1
I I11 2 0.3915 0.2779 0.5581 1
O O12 2 0.0764 0.4866 0.5803 1
O O13 2 0.0786 0.0047 0.5808 1
O O14 2 0.2436 0.9923 0.7446 1
O O15 2 0.2481 0.4793 0.7403 1
O O16 2 0.3107 0.7889 0.0335 1
O O17 2 0.3614 0.0058 0.1911 1
O O18 2 0.3614 0.5067 0.1934 1
O O19 2 0.4207 0.4511 0.9128 1
O O20 2 0.4213 0.9541 0.9068 1
O O21 2 0.4463 0.8039 0.7154 1
] | 2.362 | 0.2605626034197463 |
MP | Mg2GeO4 | data_[Mg8Ge4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.4423]
_cell_length_b [6.1028]
_cell_length_c [4.9698]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Mg2GeO4]
_chemical_formula_sum '[Mg8 Ge4 O16]'
_cell_volume [316.7087]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.0000 0.0000 1
Mg Mg1 4 0.2239 0.7500 0.4934 1
Ge Ge2 4 0.0943 0.2500 0.4362 1
O O3 8 0.1644 0.0214 0.2668 1
O O4 4 0.0599 0.7500 0.7298 1
O O5 4 0.0921 0.2500 0.7889 1
] | 3.402 | 0.37528957528957535 |
MP | Cs2PO3F | data_[Cs8P4O12F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.5055]
_cell_length_b [6.4723]
_cell_length_c [11.2068]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cs2PO3F]
_chemical_formula_sum '[Cs8 P4 O12 F4]'
_cell_volume [616.9337]
_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 0.0007 0.2500 0.7144 1
Cs Cs1 4 0.1753 0.2500 0.0822 1
P P2 4 0.2475 0.2500 0.4165 1
O O3 8 0.2186 0.5508 0.8487 1
O O4 4 0.2007 0.7500 0.0469 1
F F5 4 0.0500 0.2500 0.4261 1
] | 4.402 | 0.48560397131825705 |
MP | Pb3O4 | data_[Pb12O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [8.7222]
_cell_length_b [9.3295]
_cell_length_c [6.7813]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Pb3O4]
_chemical_formula_sum '[Pb12 O16]'
_cell_volume [551.8195]
_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
[
Pb Pb0 4 0.0000 0.5000 0.2492 1
Pb Pb1 4 0.1326 0.8254 0.5000 1
Pb Pb2 4 0.1584 0.1568 0.0000 1
O O3 8 0.1713 0.6709 0.2492 1
O O4 4 0.0979 0.3713 0.5000 1
O O5 4 0.1394 0.4091 0.0000 1
] | 1.16 | 0.12796469939327082 |
MP | PrH18(BrO6)3 | data_[Pr2H36Br6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
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 [P6_3mc]
_cell_length_a [12.0397]
_cell_length_b [12.0397]
_cell_length_c [6.8557]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [PrH18(BrO6)3]
_chemical_formula_sum '[Pr2 H36 Br6 O36]'
_cell_volume [860.6340]
_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
[
Pr Pr0 2 0.3333 0.6667 0.2493 1
H H1 12 0.1164 0.3668 0.2542 1
H H2 12 0.1264 0.4974 0.9299 1
H H3 12 0.1266 0.4975 0.5702 1
Br Br4 6 0.1312 0.2624 0.7580 1
O O5 12 0.0690 0.3629 0.7502 1
O O6 6 0.0935 0.1870 0.5457 1
O O7 6 0.1556 0.5778 0.4960 1
O O8 6 0.1557 0.5779 0.0037 1
O O9 6 0.2103 0.4205 0.2425 1
] | 4.49 | 0.4953116381687811 |
MP | ZrHg3(SeBr3)2 | data_[Zr2Hg6Se4Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Hg 2.0000 1.5000 1.2450
Se 2.5500 1.1500 1.0133
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1873]
_cell_length_b [7.7933]
_cell_length_c [13.8957]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9982]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZrHg3(SeBr3)2]
_chemical_formula_sum '[Zr2 Hg6 Se4 Br12]'
_cell_volume [777.8584]
_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
[
Zr Zr0 2 0.5000 0.0000 0.0000 1
Hg Hg1 4 0.0071 0.6999 0.2614 1
Hg Hg2 2 0.0000 0.0000 0.5000 1
Se Se3 4 0.1622 0.0419 0.6681 1
Br Br4 4 0.1820 0.1465 0.9388 1
Br Br5 4 0.3564 0.5502 0.6707 1
Br Br6 4 0.3691 0.7024 0.9363 1
] | 1.937 | 0.21367898510755656 |
MP | SiH6(NF2)2 | data_[Si2H12N4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.1186]
_cell_length_b [7.2194]
_cell_length_c [6.8996]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.1151]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SiH6(NF2)2]
_chemical_formula_sum '[Si2 H12 N4 F8]'
_cell_volume [254.7862]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 2 0.0000 0.0000 0.0000 1
H H1 4 0.1787 0.0687 0.3299 1
H H2 4 0.1995 0.6589 0.7897 1
H H3 4 0.4151 0.5137 0.6966 1
N N4 4 0.2211 0.5303 0.7281 1
F F5 4 0.1091 0.2222 0.9834 1
F F6 4 0.2479 0.5751 0.3582 1
] | 6.697 | 0.7387755102040817 |
Subsets and Splits