Database
stringclasses 1
value | Reduced Formula
stringlengths 1
25
| CIF
stringlengths 762
8.74k
| Bandgap (eV)
stringlengths 3
6
| Energy Above Hull (eV)
stringlengths 3
5
| norm_Bandgap (eV)
stringlengths 3
6
| norm_Energy Above Hull (eV)
stringlengths 3
6
|
|---|---|---|---|---|---|---|
MP | Li3VCr4O8 | data_[Li6V2Cr8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.4773]
_cell_length_b [5.9464]
_cell_length_c [5.9776]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.9770]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3VCr4O8]
_chemical_formula_sum '[Li6 V2 Cr8 O16]'
_cell_volume [312.4157]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2500 0.2500 0.0000 1
Li Li1 2 0.0000 0.0000 0.5000 1
V V2 2 0.0000 0.5000 0.0000 1
Cr Cr3 4 0.2500 0.2500 0.5000 1
Cr Cr4 2 0.0000 0.0000 0.0000 1
Cr Cr5 2 0.0000 0.5000 0.5000 1
O O6 8 0.0158 0.2528 0.2691 1
O O7 4 0.2354 0.5000 0.7203 1
O O8 4 0.2454 0.5000 0.2655 1
] | 0.143 | 0.084 | 0.0844 | 0.0813 |
MP | Ca10P6SO24 | data_[Ca20P12S2O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [9.7076]
_cell_length_b [6.7967]
_cell_length_c [16.7648]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2778]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Ca10P6SO24]
_chemical_formula_sum '[Ca20 P12 S2 O48]'
_cell_volume [1106.1171]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0008 0.7340 0.2548 1
Ca Ca1 2 0.1253 0.2575 0.1246 1
Ca Ca2 2 0.1279 0.2601 0.3765 1
Ca Ca3 2 0.2396 0.4824 0.9228 1
Ca Ca4 2 0.2406 0.9953 0.5907 1
Ca Ca5 2 0.2541 0.9904 0.9098 1
Ca Ca6 2 0.2552 0.5025 0.5777 1
Ca Ca7 2 0.3736 0.7225 0.1200 1
Ca Ca8 2 0.3874 0.7248 0.3749 1
Ca Ca9 2 0.4910 0.7482 0.7509 1
P P10 2 0.0319 0.7509 0.4373 1
P P11 2 0.0811 0.7458 0.0461 1
P P12 2 0.1336 0.7362 0.7651 1
P P13 2 0.3573 0.2476 0.7348 1
P P14 2 0.4198 0.2361 0.4492 1
P P15 2 0.4660 0.2317 0.0668 1
S S16 2 0.2534 0.4968 0.2494 1
O O17 2 0.0155 0.5591 0.3868 1
O O18 2 0.0236 0.5769 0.7862 1
O O19 2 0.0481 0.9224 0.3768 1
O O20 2 0.0660 0.2415 0.9190 1
O O21 2 0.0781 0.7652 0.9532 1
O O22 2 0.0789 0.9371 0.7963 1
O O23 2 0.1072 0.2701 0.5168 1
O O24 2 0.1551 0.7466 0.4957 1
O O25 2 0.1611 0.7392 0.6744 1
O O26 2 0.1626 0.5530 0.0630 1
O O27 2 0.1672 0.9173 0.0820 1
O O28 2 0.2189 0.2798 0.6886 1
O O29 2 0.2705 0.6993 0.8125 1
O O30 2 0.3365 0.2465 0.8262 1
O O31 2 0.3388 0.0694 0.4057 1
O O32 2 0.3390 0.4304 0.4347 1
O O33 2 0.3421 0.2413 0.0083 1
O O34 2 0.3970 0.7030 0.9803 1
O O35 2 0.4150 0.0483 0.7038 1
O O36 2 0.4168 0.2078 0.5419 1
O O37 2 0.4304 0.7440 0.5816 1
O O38 2 0.4420 0.0651 0.1289 1
O O39 2 0.4603 0.4109 0.7091 1
O O40 2 0.4908 0.4239 0.1156 1
] | 3.748 | 0.0 | 0.6018 | 0.0 |
MP | Mn2SnC9ClO9 | data_[Mn8Sn4C36Cl4O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Sn 1.9600 1.4500 0.8300
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.8192]
_cell_length_b [12.4543]
_cell_length_c [15.6020]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.9501]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Mn2SnC9ClO9]
_chemical_formula_sum '[Mn8 Sn4 C36 Cl4 O36]'
_cell_volume [1540.8868]
_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 0.0496 0.5143 0.6091 1
Mn Mn1 4 0.3133 0.1896 0.5705 1
Sn Sn2 4 0.0625 0.1681 0.0224 1
C C3 4 0.0641 0.6290 0.6837 1
C C4 4 0.1257 0.0821 0.2055 1
C C5 4 0.1504 0.1060 0.4744 1
C C6 4 0.1723 0.5177 0.4137 1
C C7 4 0.2403 0.1355 0.6585 1
C C8 4 0.2684 0.5444 0.6277 1
C C9 4 0.3659 0.2437 0.9794 1
C C10 4 0.4565 0.2167 0.1653 1
C C11 4 0.4767 0.0879 0.5974 1
Cl Cl12 4 0.1754 0.7204 0.9947 1
O O13 4 0.0518 0.0529 0.4160 1
O O14 4 0.0854 0.6997 0.7370 1
O O15 4 0.1765 0.1400 0.2711 1
O O16 4 0.2008 0.1010 0.7142 1
O O17 4 0.3063 0.5387 0.4225 1
O O18 4 0.3983 0.2044 0.9226 1
O O19 4 0.4082 0.5636 0.6468 1
O O20 4 0.4204 0.5232 0.8867 1
O O21 4 0.4528 0.6618 0.2744 1
] | 2.333 | 0.603 | 0.4897 | 0.3339 |
MP | CN2 | data_[C4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [2.4803]
_cell_length_b [6.4424]
_cell_length_c [4.5796]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [CN2]
_chemical_formula_sum '[C4 N8]'
_cell_volume [73.1777]
_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
[
C C0 4 0.0000 0.1131 0.2202 1
N N1 4 0.0000 0.0750 0.5475 1
N N2 4 0.0000 0.2620 0.6795 1
] | 1.111 | 0.709 | 0.3344 | 0.3697 |
MP | Tl32Si8O37 | data_[Tl32Si8O37]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.9590]
_cell_length_b [12.9158]
_cell_length_c [13.9484]
_cell_angle_alpha [105.4804]
_cell_angle_beta [91.0400]
_cell_angle_gamma [105.7380]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Tl32Si8O37]
_chemical_formula_sum '[Tl32 Si8 O37]'
_cell_volume [1656.3005]
_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
[
Tl Tl0 1 0.0051 0.3410 0.5748 1
Tl Tl1 1 0.0125 0.0270 0.1629 1
Tl Tl2 1 0.0196 0.3073 0.0879 1
Tl Tl3 1 0.0500 0.0485 0.6413 1
Tl Tl4 1 0.1026 0.8489 0.2776 1
Tl Tl5 1 0.1677 0.8308 0.7595 1
Tl Tl6 1 0.2043 0.2306 0.3613 1
Tl Tl7 1 0.2104 0.8062 0.0138 1
Tl Tl8 1 0.2665 0.5950 0.6202 1
Tl Tl9 1 0.2862 0.5243 0.3340 1
Tl Tl10 1 0.3160 0.5593 0.8614 1
Tl Tl11 1 0.3246 0.0730 0.0020 1
Tl Tl12 1 0.3499 0.3519 0.0167 1
Tl Tl13 1 0.3598 0.0823 0.5038 1
Tl Tl14 1 0.4346 0.8226 0.3305 1
Tl Tl15 1 0.4714 0.1040 0.7876 1
Tl Tl16 1 0.5275 0.8583 0.6029 1
Tl Tl17 1 0.5454 0.8164 0.0978 1
Tl Tl18 1 0.5848 0.3222 0.2170 1
Tl Tl19 1 0.6102 0.5831 0.1451 1
Tl Tl20 1 0.6309 0.2932 0.4649 1
Tl Tl21 1 0.6515 0.6468 0.6750 1
Tl Tl22 1 0.6528 0.3651 0.7396 1
Tl Tl23 1 0.6861 0.0863 0.0851 1
Tl Tl24 1 0.7695 0.0528 0.3531 1
Tl Tl25 1 0.7954 0.0516 0.8434 1
Tl Tl26 1 0.8154 0.8257 0.4379 1
Tl Tl27 1 0.8432 0.7996 0.9321 1
Tl Tl28 1 0.9017 0.5891 0.5039 1
Tl Tl29 1 0.9028 0.5632 0.9966 1
Tl Tl30 1 0.9546 0.5672 0.2616 1
Tl Tl31 1 0.9619 0.3141 0.8288 1
Si Si32 1 0.1883 0.8123 0.5090 1
Si Si33 1 0.2424 0.5982 0.1015 1
Si Si34 1 0.3933 0.0616 0.2282 1
Si Si35 1 0.5193 0.8446 0.8512 1
Si Si36 1 0.6785 0.3294 0.9833 1
Si Si37 1 0.7326 0.1100 0.5969 1
Si Si38 1 0.9286 0.3322 0.3239 1
Si Si39 1 0.9563 0.5841 0.7578 1
O O40 1 0.0200 0.2579 0.2520 1
O O41 1 0.0206 0.0459 0.3118 1
O O42 1 0.0293 0.4607 0.3801 1
O O43 1 0.0785 0.8883 0.5156 1
O O44 1 0.1283 0.6306 0.7723 1
O O45 1 0.1345 0.5852 0.0023 1
O O46 1 0.1432 0.7218 0.5757 1
O O47 1 0.1601 0.5223 0.1726 1
O O48 1 0.2021 0.7509 0.3917 1
O O49 1 0.2621 0.1035 0.1901 1
O O50 1 0.3011 0.7352 0.1569 1
O O51 1 0.3469 0.9035 0.5602 1
O O52 1 0.3519 0.9906 0.3109 1
O O53 1 0.3748 0.5557 0.0529 1
O O54 1 0.4294 0.7758 0.9243 1
O O55 1 0.4358 0.7982 0.7366 1
O O56 1 0.4410 0.9884 0.1242 1
O O57 1 0.4602 0.4219 0.1994 1
O O58 1 0.5276 0.1758 0.2794 1
O O59 1 0.5515 0.9827 0.8930 1
O O60 1 0.5904 0.4179 0.9772 1
O O61 1 0.6021 0.2422 0.0490 1
O O62 1 0.6169 0.1144 0.5130 1
O O63 1 0.6505 0.0412 0.6763 1
O O64 1 0.6767 0.7734 0.5690 1
O O65 1 0.6768 0.8193 0.8377 1
O O66 1 0.6993 0.2533 0.8718 1
O O67 1 0.8089 0.3479 0.2478 1
O O68 1 0.8175 0.2398 0.6627 1
O O69 1 0.8395 0.4080 0.0388 1
O O70 1 0.8411 0.7130 0.0438 1
O O71 1 0.8419 0.0430 0.5392 1
O O72 1 0.8580 0.2703 0.4084 1
O O73 1 0.8899 0.5001 0.8295 1
O O74 1 0.8959 0.6973 0.7874 1
O O75 1 0.8964 0.5069 0.6430 1
O O76 1 0.9661 0.9779 0.0106 1
] | 0.796 | 0.061 | 0.2751 | 0.0635 |
MP | Mg30ZnSiO32 | data_[Mg30Zn1Si1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
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 [P4/mmm]
_cell_length_a [8.5576]
_cell_length_b [8.5576]
_cell_length_c [8.5416]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg30ZnSiO32]
_chemical_formula_sum '[Mg30 Zn1 Si1 O32]'
_cell_volume [625.5248]
_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 0.2517 0.2486 1
Mg Mg1 8 0.2499 0.5000 0.2499 1
Mg Mg2 4 0.2499 0.2499 0.0000 1
Mg Mg3 4 0.2513 0.2513 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 0.5000 0.5000 0.0000 1
Mg Mg7 1 0.5000 0.5000 0.5000 1
Zn Zn8 1 0.0000 0.0000 0.0000 1
Si Si9 1 0.0000 0.0000 0.5000 1
O O10 8 0.2493 0.2493 0.2503 1
O O11 4 0.0000 0.2556 0.0000 1
O O12 4 0.0000 0.2592 0.5000 1
O O13 4 0.0000 0.5000 0.2494 1
O O14 4 0.2507 0.5000 0.0000 1
O O15 4 0.2512 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2449 1
O O17 2 0.5000 0.5000 0.2499 1
] | 1.953 | 0.096 | 0.4499 | 0.09 |
MP | LiVCdF6 | data_[Li2V2Cd2F12]
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
Cd 1.6900 1.5500 1.0900
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [5.2344]
_cell_length_b [5.2344]
_cell_length_c [9.6837]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [LiVCdF6]
_chemical_formula_sum '[Li2 V2 Cd2 F12]'
_cell_volume [229.7796]
_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 0.3333 0.6667 0.7500 1
V V1 2 0.3333 0.6667 0.2500 1
Cd Cd2 2 0.0000 0.0000 0.0000 1
F F3 12 0.0127 0.3597 0.3632 1
] | 2.572 | 0.003 | 0.5121 | 0.0058 |
MP | Na2PHO3 | data_[Na8P4H4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.1413]
_cell_length_b [7.0758]
_cell_length_c [10.8556]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.8162]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2PHO3]
_chemical_formula_sum '[Na8 P4 H4 O12]'
_cell_volume [355.5003]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.1187 0.1921 0.3957 1
Na Na1 4 0.4694 0.0612 0.7464 1
P P2 4 0.2432 0.7405 0.4267 1
H H3 4 0.0875 0.5704 0.4137 1
O O4 4 0.0333 0.6254 0.8152 1
O O5 4 0.3283 0.6906 0.0744 1
O O6 4 0.4927 0.1928 0.0991 1
] | 5.582 | 0.0 | 0.7008 | 0.0 |
MP | SrTiFeBiO6 | data_[Sr3Ti3Fe3Bi3O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [5.6335]
_cell_length_b [5.6335]
_cell_length_c [13.9011]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [SrTiFeBiO6]
_chemical_formula_sum '[Sr3 Ti3 Fe3 Bi3 O18]'
_cell_volume [382.0586]
_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
[
Sr Sr0 3 0.0000 0.0000 0.5071 1
Ti Ti1 3 0.0000 0.0000 0.7564 1
Fe Fe2 3 0.0000 0.0000 0.2651 1
Bi Bi3 3 0.0000 0.0000 0.9817 1
O O4 9 0.0196 0.5584 0.5291 1
O O5 9 0.1126 0.3375 0.3568 1
] | 2.435 | 0.015 | 0.4995 | 0.021 |
MP | Ba6NaNd(SiO4)4 | data_[Ba12Na2Nd2Si8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
Nd 1.1400 1.8500 1.2765
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [5.7834]
_cell_length_b [20.3339]
_cell_length_c [7.4539]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Ba6NaNd(SiO4)4]
_chemical_formula_sum '[Ba12 Na2 Nd2 Si8 O32]'
_cell_volume [876.5699]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0865 0.8239 1
Ba Ba1 2 0.0000 0.2431 0.1618 1
Ba Ba2 2 0.0000 0.4123 0.4984 1
Ba Ba3 2 0.5000 0.0288 0.1713 1
Ba Ba4 2 0.5000 0.1698 0.5050 1
Ba Ba5 2 0.5000 0.3297 0.8210 1
Na Na6 2 0.0000 0.2528 0.6568 1
Nd Nd7 2 0.5000 0.4751 0.1677 1
Si Si8 2 0.0000 0.0877 0.3858 1
Si Si9 2 0.0000 0.4232 0.9423 1
Si Si10 2 0.5000 0.1716 0.9408 1
Si Si11 2 0.5000 0.3410 0.3795 1
O O12 4 0.2321 0.0522 0.4716 1
O O13 4 0.2432 0.4621 0.8742 1
O O14 4 0.2693 0.3029 0.4521 1
O O15 4 0.2702 0.2095 0.8583 1
O O16 2 0.0000 0.0817 0.1669 1
O O17 2 0.0000 0.1652 0.4550 1
O O18 2 0.0000 0.3502 0.8510 1
O O19 2 0.0000 0.4290 0.1598 1
O O20 2 0.5000 0.0954 0.8598 1
O O21 2 0.5000 0.1736 0.1602 1
O O22 2 0.5000 0.3580 0.1636 1
O O23 2 0.5000 0.4177 0.4733 1
] | 3.648 | 0.014 | 0.5952 | 0.0199 |
MP | SbOF | data_[Sb16O16F16]
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 [Pbca]
_cell_length_a [5.7516]
_cell_length_b [12.6105]
_cell_length_c [11.7865]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [SbOF]
_chemical_formula_sum '[Sb16 O16 F16]'
_cell_volume [854.8814]
_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
[
Sb Sb0 8 0.1966 0.7049 0.3565 1
Sb Sb1 8 0.2061 0.0100 0.1152 1
O O2 8 0.0807 0.5806 0.4510 1
O O3 8 0.1155 0.1260 0.2370 1
F F4 8 0.0082 0.1856 0.4553 1
F F5 8 0.0091 0.5926 0.7005 1
] | 3.323 | 0.0 | 0.5727 | 0.0 |
MP | LuBiO3 | data_[Lu6Bi6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [5.9238]
_cell_length_b [5.9238]
_cell_length_c [14.9547]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [LuBiO3]
_chemical_formula_sum '[Lu6 Bi6 O18]'
_cell_volume [454.4739]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 6 0.0000 0.0000 0.2785 1
Bi Bi1 6 0.0000 0.0000 0.4931 1
O O2 18 0.0326 0.6204 0.0500 1
] | 3.159 | 0.028 | 0.5605 | 0.0345 |
MP | SbSe2NCl8 | data_[Sb12Se24N12Cl96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [15.4034]
_cell_length_b [38.9921]
_cell_length_c [7.4219]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [SbSe2NCl8]
_chemical_formula_sum '[Sb12 Se24 N12 Cl96]'
_cell_volume [4457.6579]
_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
[
Sb Sb0 4 0.0075 0.0805 0.8463 1
Sb Sb1 4 0.0171 0.4101 0.7230 1
Sb Sb2 4 0.0578 0.2381 0.3444 1
Se Se3 4 0.1347 0.8041 0.3862 1
Se Se4 4 0.1720 0.5667 0.6946 1
Se Se5 4 0.1748 0.9675 0.8467 1
Se Se6 4 0.1928 0.1188 0.3455 1
Se Se7 4 0.2044 0.4064 0.2162 1
Se Se8 4 0.2239 0.7366 0.2641 1
N N9 4 0.1395 0.7602 0.3638 1
N N10 4 0.2078 0.9256 0.8242 1
N N11 4 0.2307 0.0780 0.3021 1
Cl Cl12 4 0.0031 0.7154 0.6779 1
Cl Cl13 4 0.0075 0.4565 0.9397 1
Cl Cl14 4 0.0175 0.4511 0.4786 1
Cl Cl15 4 0.0197 0.3706 0.9737 1
Cl Cl16 4 0.0236 0.3641 0.5118 1
Cl Cl17 4 0.0393 0.8879 0.6080 1
Cl Cl18 4 0.0484 0.2694 0.6215 1
Cl Cl19 4 0.0534 0.0496 0.5820 1
Cl Cl20 4 0.0619 0.8781 0.1535 1
Cl Cl21 4 0.0704 0.2038 0.0729 1
Cl Cl22 4 0.0770 0.0387 0.0405 1
Cl Cl23 4 0.0840 0.7869 0.8924 1
Cl Cl24 4 0.1194 0.1911 0.5243 1
Cl Cl25 4 0.1235 0.9537 0.3560 1
Cl Cl26 4 0.1401 0.5921 0.2152 1
Cl Cl27 4 0.1404 0.1134 0.8425 1
Cl Cl28 4 0.1693 0.6860 0.2812 1
Cl Cl29 4 0.1737 0.4142 0.7365 1
Cl Cl30 4 0.1808 0.5118 0.7187 1
Cl Cl31 4 0.2032 0.2592 0.2913 1
Cl Cl32 4 0.2062 0.6527 0.7437 1
Cl Cl33 4 0.2279 0.4993 0.2146 1
Cl Cl34 4 0.2330 0.3533 0.2697 1
Cl Cl35 4 0.2417 0.3220 0.7758 1
] | 1.53 | 0.122 | 0.3977 | 0.108 |
MP | Mg149Re | data_[Mg149Re1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Re 1.9000 1.3500 0.7125
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [15.9462]
_cell_length_b [15.9462]
_cell_length_c [15.6528]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Mg149Re]
_chemical_formula_sum '[Mg149 Re1]'
_cell_volume [3446.9490]
_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 12 0.0002 0.3994 0.3326 1
Mg Mg1 12 0.0003 0.1988 0.3307 1
Mg Mg2 12 0.0661 0.3309 0.1654 1
Mg Mg3 12 0.4672 0.1337 0.1668 1
Mg Mg4 6 0.0628 0.1256 0.1560 1
Mg Mg5 6 0.0662 0.3325 0.5000 1
Mg Mg6 6 0.0666 0.5333 0.1659 1
Mg Mg7 6 0.1889 0.0017 0.0000 1
Mg Mg8 6 0.2000 0.3999 0.3330 1
Mg Mg9 6 0.2001 0.6000 0.3332 1
Mg Mg10 6 0.2664 0.5328 0.1662 1
Mg Mg11 6 0.2691 0.1346 0.1669 1
Mg Mg12 6 0.3972 0.0006 0.0000 1
Mg Mg13 6 0.3999 0.2000 0.3338 1
Mg Mg14 6 0.4667 0.1335 0.5000 1
Mg Mg15 6 0.5998 0.4002 0.3335 1
Mg Mg16 3 0.0659 0.5330 0.5000 1
Mg Mg17 3 0.0665 0.1330 0.5000 1
Mg Mg18 3 0.1983 0.3966 0.0000 1
Mg Mg19 3 0.1995 0.5997 0.0000 1
Mg Mg20 3 0.2658 0.1329 0.5000 1
Mg Mg21 3 0.2664 0.5327 0.5000 1
Mg Mg22 3 0.3982 0.1991 0.0000 1
Mg Mg23 3 0.5997 0.1994 0.0000 1
Mg Mg24 2 0.0000 0.0000 0.3324 1
Mg Mg25 2 0.6667 0.3333 0.1668 1
Mg Mg26 1 0.6667 0.3333 0.5000 1
Re Re27 1 0.0000 0.0000 0.0000 1
] | 0.109 | 0.016 | 0.0688 | 0.0221 |
MP | NaMg2V3O10 | data_[Na2Mg4V6O20]
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
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8608]
_cell_length_b [6.8714]
_cell_length_c [9.7644]
_cell_angle_alpha [104.8267]
_cell_angle_beta [100.2432]
_cell_angle_gamma [101.6622]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaMg2V3O10]
_chemical_formula_sum '[Na2 Mg4 V6 O20]'
_cell_volume [422.8087]
_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 0.3592 0.9787 0.6354 1
Mg Mg1 2 0.2081 0.1835 0.0175 1
Mg Mg2 2 0.2441 0.5682 0.2936 1
V V3 2 0.1137 0.0481 0.3080 1
V V4 2 0.2281 0.4274 0.6134 1
V V5 2 0.2328 0.6625 0.9538 1
O O6 2 0.0689 0.1927 0.4806 1
O O7 2 0.0974 0.5196 0.7569 1
O O8 2 0.1286 0.8684 0.0120 1
O O9 2 0.1288 0.0876 0.7913 1
O O10 2 0.2142 0.5029 0.0664 1
O O11 2 0.2265 0.2430 0.2424 1
O O12 2 0.2730 0.8920 0.3446 1
O O13 2 0.2765 0.6036 0.5218 1
O O14 2 0.4435 0.3657 0.6779 1
O O15 2 0.4796 0.7608 0.9586 1
] | 2.835 | 0.0 | 0.5349 | 0.0 |
MP | SiO2 | data_[Si48O96]
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 [Cc]
_cell_length_a [18.7992]
_cell_length_b [5.0744]
_cell_length_c [24.1862]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8869]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si48 O96]'
_cell_volume [2219.1120]
_cell_formula_units_Z [48]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 4 0.0544 0.4617 0.3191 1
Si Si1 4 0.0778 0.9499 0.0579 1
Si Si2 4 0.0828 0.4494 0.1331 1
Si Si3 4 0.1503 0.0378 0.8534 1
Si Si4 4 0.2002 0.0524 0.9895 1
Si Si5 4 0.2378 0.4417 0.7170 1
Si Si6 4 0.2781 0.0588 0.2945 1
Si Si7 4 0.2995 0.4477 0.5183 1
Si Si8 4 0.3572 0.4605 0.1524 1
Si Si9 4 0.4274 0.4532 0.9585 1
Si Si10 4 0.4333 0.9534 0.8845 1
Si Si11 4 0.4524 0.0407 0.6913 1
O O12 4 0.0044 0.4902 0.1480 1
O O13 4 0.0100 0.4915 0.3678 1
O O14 4 0.0859 0.3523 0.5810 1
O O15 4 0.0860 0.1635 0.3188 1
O O16 4 0.0902 0.1474 0.1128 1
O O17 4 0.1244 0.3366 0.8333 1
O O18 4 0.1396 0.9986 0.5242 1
O O19 4 0.1496 0.4914 0.6906 1
O O20 4 0.1613 0.0017 0.9218 1
O O21 4 0.2285 0.0218 0.3395 1
O O22 4 0.2285 0.3558 0.9999 1
O O23 4 0.2510 0.1402 0.7402 1
O O24 4 0.2704 0.1445 0.5125 1
O O25 4 0.2707 0.3601 0.2707 1
O O26 4 0.2784 0.4854 0.6661 1
O O27 4 0.3477 0.4986 0.0841 1
O O28 4 0.3508 0.5068 0.9750 1
O O29 4 0.3642 0.9996 0.8278 1
O O30 4 0.3827 0.1599 0.1711 1
O O31 4 0.4206 0.3399 0.6890 1
O O32 4 0.4281 0.1514 0.9361 1
O O33 4 0.4330 0.3486 0.4069 1
O O34 4 0.4961 0.4999 0.5150 1
O O35 4 0.4992 0.0272 0.2565 1
] | 5.55 | 0.007 | 0.6994 | 0.0115 |
MP | Zr2GaCu | data_[Zr4Ga2Cu2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Ga 1.8100 1.3000 0.7600
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.7207]
_cell_length_b [11.0021]
_cell_length_c [15.5205]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Zr2GaCu]
_chemical_formula_sum '[Zr4 Ga2 Cu2]'
_cell_volume [1830.6548]
_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 4 0.2430 0.0000 0.0000 1
Ga Ga1 2 0.0000 0.5000 0.5000 1
Cu Cu2 2 0.0000 0.0000 0.0000 1
] | 0.021 | 3.345 | 0.019 | 0.8283 |
MP | Li3Sb5(PO4)6 | data_[Li3Sb5P6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sb 2.0500 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.6415]
_cell_length_b [8.7857]
_cell_length_c [8.7875]
_cell_angle_alpha [108.6999]
_cell_angle_beta [109.0172]
_cell_angle_gamma [109.7563]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3Sb5(PO4)6]
_chemical_formula_sum '[Li3 Sb5 P6 O24]'
_cell_volume [519.4238]
_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 0.0102 0.2703 0.4628 1
Li Li1 1 0.1943 0.2154 0.2390 1
Li Li2 1 0.4987 0.9876 0.7807 1
Sb Sb3 1 0.0324 0.8475 0.5235 1
Sb Sb4 1 0.3140 0.4866 0.9900 1
Sb Sb5 1 0.5061 0.0181 0.3301 1
Sb Sb6 1 0.6552 0.6853 0.6723 1
Sb Sb7 1 0.8171 0.4809 0.9961 1
P P8 1 0.1276 0.7574 0.8830 1
P P9 1 0.2482 0.6170 0.3769 1
P P10 1 0.3711 0.2413 0.6276 1
P P11 1 0.6242 0.3852 0.2560 1
P P12 1 0.7504 0.8717 0.1153 1
P P13 1 0.8653 0.1302 0.7433 1
O O14 1 0.0738 0.2572 0.9044 1
O O15 1 0.1024 0.6907 0.3634 1
O O16 1 0.1499 0.5848 0.8592 1
O O17 1 0.1623 0.4254 0.3535 1
O O18 1 0.1637 0.8090 0.7378 1
O O19 1 0.2403 0.3148 0.6583 1
O O20 1 0.2717 0.9275 0.0755 1
O O21 1 0.2897 0.6285 0.2186 1
O O22 1 0.3352 0.0723 0.6629 1
O O23 1 0.3561 0.1908 0.4370 1
O O24 1 0.4257 0.3575 0.1977 1
O O25 1 0.4327 0.7610 0.5635 1
O O26 1 0.5801 0.4043 0.7731 1
O O27 1 0.5905 0.8637 0.1660 1
O O28 1 0.6552 0.2442 0.3180 1
O O29 1 0.6567 0.8283 0.9076 1
O O30 1 0.6593 0.3457 0.0867 1
O O31 1 0.7361 0.1669 0.8180 1
O O32 1 0.7761 0.5815 0.4205 1
O O33 1 0.7793 0.7086 0.1275 1
O O34 1 0.8329 0.9282 0.6970 1
O O35 1 0.8373 0.1525 0.5724 1
O O36 1 0.9255 0.7081 0.8498 1
O O37 1 0.9308 0.0542 0.2348 1
] | 3.961 | 0.022 | 0.6154 | 0.0285 |
MP | BaSm2PdO5 | data_[Ba2Sm4Pd2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sm 1.1700 1.8500 1.2290
Pd 2.2000 1.4000 0.8462
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [6.7282]
_cell_length_b [6.7282]
_cell_length_c [5.9621]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [BaSm2PdO5]
_chemical_formula_sum '[Ba2 Sm4 Pd2 O10]'
_cell_volume [269.8907]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.0000 1
Sm Sm1 4 0.1737 0.3262 0.5000 1
Pd Pd2 2 0.0000 0.5000 0.0000 1
O O3 8 0.1405 0.6405 0.2549 1
O O4 2 0.0000 0.0000 0.5000 1
] | 2.032 | 0.0 | 0.4587 | 0.0 |
MP | Na3Ca7Ta3Ti7O30 | data_[Na6Ca14Ta6Ti14O60]
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
Ta 1.5000 1.4500 0.8200
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.4565]
_cell_length_b [5.5461]
_cell_length_c [38.6673]
_cell_angle_alpha [90.0565]
_cell_angle_beta [90.0190]
_cell_angle_gamma [90.0805]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na3Ca7Ta3Ti7O30]
_chemical_formula_sum '[Na6 Ca14 Ta6 Ti14 O60]'
_cell_volume [1170.1630]
_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 1 0.0076 0.9796 0.9507 1
Na Na1 1 0.0089 0.9629 0.3486 1
Na Na2 1 0.0172 0.9663 0.7476 1
Na Na3 1 0.4843 0.4651 0.1482 1
Na Na4 1 0.4905 0.4861 0.9513 1
Na Na5 1 0.4905 0.4709 0.5472 1
Ca Ca6 1 0.0062 0.9511 0.1483 1
Ca Ca7 1 0.0080 0.9542 0.5475 1
Ca Ca8 1 0.4850 0.4593 0.3477 1
Ca Ca9 1 0.5019 0.4642 0.7468 1
Ca Ca10 1 0.5038 0.5379 0.2523 1
Ca Ca11 1 0.5044 0.5414 0.0522 1
Ca Ca12 1 0.5052 0.5314 0.4519 1
Ca Ca13 1 0.5121 0.5374 0.8503 1
Ca Ca14 1 0.5169 0.5421 0.6514 1
Ca Ca15 1 0.9836 0.0471 0.0516 1
Ca Ca16 1 0.9860 0.0493 0.2521 1
Ca Ca17 1 0.9875 0.0384 0.4520 1
Ca Ca18 1 0.9917 0.0520 0.8504 1
Ca Ca19 1 0.9957 0.0475 0.6515 1
Ta Ta20 1 0.4925 0.0104 0.0007 1
Ta Ta21 1 0.4961 0.0063 0.9011 1
Ta Ta22 1 0.4975 0.0003 0.1998 1
Ta Ta23 1 0.4992 0.9949 0.3993 1
Ta Ta24 1 0.5015 0.0015 0.7981 1
Ta Ta25 1 0.5028 0.0071 0.5992 1
Ti Ti26 1 0.0028 0.5132 0.0001 1
Ti Ti27 1 0.0067 0.5082 0.8001 1
Ti Ti28 1 0.0094 0.5031 0.5989 1
Ti Ti29 1 0.0189 0.5011 0.7009 1
Ti Ti30 1 0.4805 0.9983 0.1016 1
Ti Ti31 1 0.4831 0.0010 0.3010 1
Ti Ti32 1 0.4842 0.9966 0.5005 1
Ti Ti33 1 0.5144 0.0023 0.6989 1
Ti Ti34 1 0.9835 0.4999 0.0999 1
Ti Ti35 1 0.9871 0.5113 0.2995 1
Ti Ti36 1 0.9874 0.4970 0.4996 1
Ti Ti37 1 0.9969 0.4991 0.3991 1
Ti Ti38 1 0.9975 0.4978 0.1991 1
Ti Ti39 1 1.0000 0.5108 0.9029 1
O O40 1 0.0786 0.4826 0.0504 1
O O41 1 0.0801 0.4816 0.2499 1
O O42 1 0.0815 0.4811 0.4498 1
O O43 1 0.0816 0.4814 0.6492 1
O O44 1 0.0826 0.4818 0.8487 1
O O45 1 0.1993 0.2003 0.5923 1
O O46 1 0.2029 0.2047 0.1926 1
O O47 1 0.2083 0.2142 0.9940 1
O O48 1 0.2096 0.2121 0.9058 1
O O49 1 0.2098 0.2069 0.1074 1
O O50 1 0.2141 0.2097 0.5067 1
O O51 1 0.2154 0.2083 0.7926 1
O O52 1 0.2197 0.2195 0.7067 1
O O53 1 0.2227 0.2173 0.3924 1
O O54 1 0.2260 0.2187 0.3070 1
O O55 1 0.2814 0.7137 0.9939 1
O O56 1 0.2815 0.7229 0.5070 1
O O57 1 0.2848 0.7127 0.5918 1
O O58 1 0.2850 0.7116 0.9066 1
O O59 1 0.2866 0.7121 0.1924 1
O O60 1 0.2874 0.7191 0.1077 1
O O61 1 0.2902 0.7118 0.7071 1
O O62 1 0.2946 0.7121 0.3071 1
O O63 1 0.2964 0.7040 0.3918 1
O O64 1 0.3027 0.6997 0.7918 1
O O65 1 0.4166 0.9805 0.0508 1
O O66 1 0.4172 0.9768 0.8495 1
O O67 1 0.4180 0.9786 0.6499 1
O O68 1 0.4193 0.9781 0.4498 1
O O69 1 0.4196 0.9805 0.2502 1
O O70 1 0.5753 0.0132 0.9505 1
O O71 1 0.5801 0.0182 0.7492 1
O O72 1 0.5809 0.0198 0.3497 1
O O73 1 0.5816 0.0196 0.5496 1
O O74 1 0.5826 0.0213 0.1501 1
O O75 1 0.7110 0.2852 0.6100 1
O O76 1 0.7118 0.2868 0.2104 1
O O77 1 0.7124 0.2830 0.6918 1
O O78 1 0.7144 0.2805 0.0101 1
O O79 1 0.7153 0.2847 0.8087 1
O O80 1 0.7181 0.2846 0.0910 1
O O81 1 0.7182 0.2771 0.8902 1
O O82 1 0.7189 0.2863 0.2921 1
O O83 1 0.7199 0.2817 0.4092 1
O O84 1 0.7218 0.2771 0.4906 1
O O85 1 0.7769 0.7777 0.0100 1
O O86 1 0.7793 0.7774 0.8905 1
O O87 1 0.7797 0.7824 0.6906 1
O O88 1 0.7834 0.7794 0.4921 1
O O89 1 0.7872 0.7812 0.2909 1
O O90 1 0.7882 0.7872 0.6081 1
O O91 1 0.7898 0.7857 0.0925 1
O O92 1 0.7904 0.7812 0.4096 1
O O93 1 0.7912 0.7838 0.8094 1
O O94 1 0.7926 0.7907 0.2084 1
O O95 1 0.9233 0.5140 0.3507 1
O O96 1 0.9270 0.5156 0.9501 1
O O97 1 0.9270 0.5145 0.7501 1
O O98 1 0.9287 0.5161 0.1508 1
O O99 1 0.9307 0.5148 0.5502 1
] | 2.393 | 0.01 | 0.4955 | 0.0152 |
MP | KVP2O7 | data_[K4V4P8O28]
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
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 [7.5020]
_cell_length_b [10.2586]
_cell_length_c [8.3394]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8834]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KVP2O7]
_chemical_formula_sum '[K4 V4 P8 O28]'
_cell_volume [614.1379]
_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 0.1765 0.1766 0.5588 1
V V1 4 0.2369 0.6005 0.7601 1
P P2 4 0.1315 0.5987 0.3288 1
P P3 4 0.4406 0.6363 0.1920 1
O O4 4 0.0008 0.5020 0.7787 1
O O5 4 0.0804 0.7357 0.2534 1
O O6 4 0.1413 0.5944 0.5121 1
O O7 4 0.3205 0.6077 0.0138 1
O O8 4 0.3370 0.5617 0.3137 1
O O9 4 0.3644 0.0763 0.2649 1
O O10 4 0.4554 0.7192 0.7413 1
] | 2.078 | 0.0 | 0.4636 | 0.0 |
MP | CsBPb(IF2)2 | data_[Cs2B2Pb2I4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
B 2.0400 0.8500 0.4100
Pb 2.3300 1.8000 1.1225
I 2.6600 1.4000 1.2733
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [8.6273]
_cell_length_b [8.7169]
_cell_length_c [7.0054]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1371]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [CsBPb(IF2)2]
_chemical_formula_sum '[Cs2 B2 Pb2 I4 F8]'
_cell_volume [526.7233]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.0000 0.4848 0.0000 1
B B1 2 0.0000 0.0119 0.0000 1
Pb Pb2 2 0.0000 0.0051 0.5000 1
I I3 4 0.2442 0.7516 0.3808 1
F F4 4 0.0923 0.1066 0.1211 1
F F5 4 0.0960 0.9185 0.8848 1
] | 2.722 | 0.064 | 0.5253 | 0.0659 |
MP | CaAgAu2 | data_[Ca2Ag2Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ag 1.9300 1.6000 1.0867
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.7401]
_cell_length_b [12.2710]
_cell_length_c [17.3337]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [CaAgAu2]
_chemical_formula_sum '[Ca2 Ag2 Au4]'
_cell_volume [2284.4540]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.0000 0.0000 1
Ag Ag1 2 0.0000 0.5000 0.5000 1
Au Au2 4 0.2495 0.0000 0.0000 1
] | 0.345 | 1.267 | 0.1596 | 0.5187 |
MP | GaN | data_[Ga4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [4.5456]
_cell_length_b [4.5456]
_cell_length_c [4.5456]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [GaN]
_chemical_formula_sum '[Ga4 N4]'
_cell_volume [93.9219]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 4 0.0000 0.0000 0.0000 1
N N1 4 0.2500 0.2500 0.7500 1
] | 1.57 | 0.007 | 0.4031 | 0.0115 |
MP | Cs2KAlI6 | data_[Cs8K4Al4I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
K 0.8200 2.2000 1.5200
Al 1.6100 1.2500 0.6750
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [12.3817]
_cell_length_b [12.3817]
_cell_length_c [12.3817]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2KAlI6]
_chemical_formula_sum '[Cs8 K4 Al4 I24]'
_cell_volume [1898.1895]
_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
K K1 4 0.0000 0.0000 0.5000 1
Al Al2 4 0.0000 0.0000 0.0000 1
I I3 24 0.0000 0.0000 0.2248 1
] | 1.745 | 0.043 | 0.4255 | 0.0483 |
MP | Ge19(SbBr)4 | data_[Ge38Sb8Br8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Sb 2.0500 1.4500 0.8300
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-43n]
_cell_length_a [10.9857]
_cell_length_b [10.9857]
_cell_length_c [10.9857]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [218]
_chemical_formula_structural [Ge19(SbBr)4]
_chemical_formula_sum '[Ge38 Sb8 Br8]'
_cell_volume [1325.8289]
_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
[
Ge Ge0 24 0.0094 0.1145 0.6847 1
Ge Ge1 8 0.1768 0.1768 0.8232 1
Ge Ge2 6 0.0000 0.2500 0.5000 1
Sb Sb3 8 0.1842 0.1842 0.1842 1
Br Br4 6 0.0000 0.5000 0.2500 1
Br Br5 2 0.0000 0.0000 0.0000 1
] | 1.283 | 0.014 | 0.3621 | 0.0199 |
MP | MnP2HO8 | data_[Mn2P4H2O16]
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 [7.8608]
_cell_length_b [5.7465]
_cell_length_c [10.5295]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.4957]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MnP2HO8]
_chemical_formula_sum '[Mn2 P4 H2 O16]'
_cell_volume [396.6461]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0000 0.0000 0.0000 1
P P1 4 0.2381 0.7376 0.3378 1
H H2 2 0.5000 0.0000 0.5000 1
O O3 4 0.0822 0.5916 0.3382 1
O O4 4 0.1695 0.2201 0.0678 1
O O5 4 0.2306 0.7058 0.6975 1
O O6 4 0.4146 0.6793 0.9903 1
] | 1.303 | 0.455 | 0.3652 | 0.2778 |
MP | Li2MnF6 | data_[Li12Mn6F36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.4678]
_cell_length_b [8.4762]
_cell_length_c [10.1281]
_cell_angle_alpha [85.2455]
_cell_angle_beta [85.8274]
_cell_angle_gamma [61.3928]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2MnF6]
_chemical_formula_sum '[Li12 Mn6 F36]'
_cell_volume [635.5501]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0475 0.3544 0.5651 1
Li Li1 1 0.1114 0.5431 0.0499 1
Li Li2 1 0.3336 0.6226 0.5304 1
Li Li3 1 0.3569 0.0486 0.0608 1
Li Li4 1 0.3761 0.6870 0.9637 1
Li Li5 1 0.4743 0.8549 0.4560 1
Li Li6 1 0.5468 0.1285 0.5525 1
Li Li7 1 0.6398 0.3289 0.0361 1
Li Li8 1 0.7256 0.9923 0.2737 1
Li Li9 1 0.8132 0.1948 0.7460 1
Li Li10 1 0.9844 0.2940 0.2295 1
Li Li11 1 0.9922 0.7151 0.7691 1
Mn Mn12 1 0.0041 0.9947 0.4970 1
Mn Mn13 1 0.3319 0.3350 0.2958 1
Mn Mn14 1 0.3363 0.3327 0.7971 1
Mn Mn15 1 0.6638 0.6657 0.2065 1
Mn Mn16 1 0.6650 0.6672 0.7071 1
Mn Mn17 1 0.9974 0.0008 0.0002 1
F F18 1 0.0593 0.0756 0.8418 1
F F19 1 0.0663 0.0789 0.3412 1
F F20 1 0.0803 0.7682 0.9385 1
F F21 1 0.0892 0.7686 0.4439 1
F F22 1 0.1158 0.4243 0.8842 1
F F23 1 0.1169 0.4053 0.3870 1
F F24 1 0.2304 0.9145 0.0558 1
F F25 1 0.2331 0.9154 0.5535 1
F F26 1 0.2355 0.2616 0.1651 1
F F27 1 0.2461 0.5536 0.6994 1
F F28 1 0.2511 0.5475 0.1993 1
F F29 1 0.2679 0.2459 0.6638 1
F F30 1 0.4080 0.4268 0.9300 1
F F31 1 0.4138 0.1216 0.8929 1
F F32 1 0.4177 0.4040 0.4279 1
F F33 1 0.4264 0.1085 0.3870 1
F F34 1 0.4471 0.7490 0.2986 1
F F35 1 0.4514 0.7513 0.8018 1
F F36 1 0.5511 0.2430 0.1988 1
F F37 1 0.5578 0.2503 0.7051 1
F F38 1 0.5656 0.6082 0.5724 1
F F39 1 0.5828 0.5762 0.0769 1
F F40 1 0.5849 0.8886 0.6099 1
F F41 1 0.5861 0.8849 0.1133 1
F F42 1 0.7293 0.7648 0.3336 1
F F43 1 0.7412 0.4435 0.7920 1
F F44 1 0.7511 0.4492 0.2997 1
F F45 1 0.7607 0.7399 0.8295 1
F F46 1 0.7689 0.0978 0.9370 1
F F47 1 0.7739 0.0662 0.4378 1
F F48 1 0.8862 0.5845 0.6171 1
F F49 1 0.8894 0.5750 0.1228 1
F F50 1 0.9214 0.2222 0.0686 1
F F51 1 0.9226 0.2193 0.5679 1
F F52 1 0.9260 0.9254 0.1560 1
F F53 1 0.9271 0.9337 0.6611 1
] | 2.435 | 0.028 | 0.4995 | 0.0345 |
MP | Li7Ni(O2F)2 | data_[Li7Ni1O4F2]
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
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.4649]
_cell_length_b [5.4714]
_cell_length_c [5.5770]
_cell_angle_alpha [117.6945]
_cell_angle_beta [91.4434]
_cell_angle_gamma [112.2383]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li7Ni(O2F)2]
_chemical_formula_sum '[Li7 Ni1 O4 F2]'
_cell_volume [132.4916]
_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 0.0572 0.5330 0.3059 1
Li Li1 1 0.2385 0.1049 0.6454 1
Li Li2 1 0.3624 0.7115 0.0301 1
Li Li3 1 0.4824 0.2531 0.3057 1
Li Li4 1 0.5408 0.8423 0.7108 1
Li Li5 1 0.8011 0.8779 0.3624 1
Li Li6 1 0.8820 0.4002 0.6747 1
Ni Ni7 1 0.9941 0.9771 0.9919 1
O O8 1 0.1231 0.8853 0.2347 1
O O9 1 0.1820 0.7890 0.7423 1
O O10 1 0.7676 0.1247 0.2256 1
O O11 1 0.9199 0.1231 0.7747 1
F F12 1 0.4433 0.5763 0.2871 1
F F13 1 0.5446 0.4668 0.7167 1
] | 1.567 | 0.084 | 0.4027 | 0.0813 |
MP | Li2SiNiO4 | data_[Li8Si4Ni4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Si 1.9000 1.1000 0.5400
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [10.8316]
_cell_length_b [4.9436]
_cell_length_c [6.3390]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Li2SiNiO4]
_chemical_formula_sum '[Li8 Si4 Ni4 O16]'
_cell_volume [339.4356]
_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 0.0913 0.7044 0.8711 1
Li Li1 4 0.1684 0.2013 0.1171 1
Si Si2 4 0.1675 0.1917 0.6168 1
Ni Ni3 4 0.0850 0.7028 0.3676 1
O O4 4 0.0949 0.2961 0.4012 1
O O5 4 0.0954 0.3023 0.8305 1
O O6 4 0.1653 0.8572 0.6178 1
O O7 4 0.1878 0.7975 0.1201 1
] | 3.577 | 0.023 | 0.5905 | 0.0295 |
MP | CeB7IO15 | data_[Ce4B28I4O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
B 2.0400 0.8500 0.4100
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.2146]
_cell_length_b [17.4781]
_cell_length_c [12.7834]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.4530]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CeB7IO15]
_chemical_formula_sum '[Ce4 B28 I4 O60]'
_cell_volume [1417.1833]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.4340 0.1838 0.2525 1
B B1 4 0.0446 0.2284 0.4959 1
B B2 4 0.0676 0.6955 0.8653 1
B B3 4 0.0809 0.5556 0.2270 1
B B4 4 0.0969 0.0844 0.7849 1
B B5 4 0.1515 0.7013 0.2478 1
B B6 4 0.1953 0.2122 0.8921 1
B B7 4 0.4299 0.7489 0.9763 1
I I8 4 0.3945 0.5601 0.6942 1
O O9 4 0.0137 0.7363 0.7397 1
O O10 4 0.0267 0.5477 0.1026 1
O O11 4 0.0482 0.6143 0.8429 1
O O12 4 0.0845 0.2245 0.6176 1
O O13 4 0.0998 0.6287 0.2730 1
O O14 4 0.1216 0.0062 0.8080 1
O O15 4 0.1373 0.7045 0.1266 1
O O16 4 0.1990 0.1091 0.1580 1
O O17 4 0.2075 0.2381 0.0069 1
O O18 4 0.2215 0.1307 0.8970 1
O O19 4 0.2839 0.7176 0.9840 1
O O20 4 0.3668 0.2478 0.4020 1
O O21 4 0.3761 0.7208 0.3590 1
O O22 4 0.4750 0.0384 0.1840 1
O O23 4 0.4892 0.5828 0.1346 1
] | 0.258 | 0.269 | 0.1301 | 0.1933 |
MP | Li3Dy3(TeO6)2 | data_[Li24Dy24Te16O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Dy 1.2200 1.7500 1.1310
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.4094]
_cell_length_b [12.4094]
_cell_length_c [12.4094]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Li3Dy3(TeO6)2]
_chemical_formula_sum '[Li24 Dy24 Te16 O96]'
_cell_volume [1910.9504]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 24 0.0000 0.2500 0.3750 1
Dy Dy1 24 0.0000 0.2500 0.1250 1
Te Te2 16 0.0000 0.0000 0.0000 1
O O3 96 0.0257 0.0532 0.6463 1
] | 3.548 | 0.0 | 0.5885 | 0.0 |
MP | Mg2Ge | data_[Mg8Ge4]
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
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.4254]
_cell_length_b [6.4254]
_cell_length_c [6.4254]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Mg2Ge]
_chemical_formula_sum '[Mg8 Ge4]'
_cell_volume [265.2810]
_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 8 0.2500 0.2500 0.2500 1
Ge Ge1 4 0.0000 0.0000 0.0000 1
] | 0.169 | 0.0 | 0.0956 | 0.0 |
MP | Ba6Na2Mn2Nb2O17 | data_[Ba12Na4Mn4Nb4O34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.9862]
_cell_length_b [5.9862]
_cell_length_c [30.4219]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ba6Na2Mn2Nb2O17]
_chemical_formula_sum '[Ba12 Na4 Mn4 Nb4 O34]'
_cell_volume [944.0887]
_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 0.1809 1
Ba Ba1 4 0.3333 0.6667 0.5901 1
Ba Ba2 2 0.0000 0.0000 0.0000 1
Ba Ba3 2 0.0000 0.0000 0.2500 1
Na Na4 4 0.0000 0.0000 0.1247 1
Mn Mn5 4 0.3333 0.6667 0.0520 1
Nb Nb6 4 0.3333 0.6667 0.7014 1
O O7 12 0.1744 0.3488 0.6695 1
O O8 12 0.1777 0.3554 0.0724 1
O O9 6 0.0270 0.5135 0.7500 1
O O10 4 0.3333 0.6667 0.5039 1
] | 0.0 | 0.0 | 0.0 | 0.0 |
MP | In2GaBiS6 | data_[In4Ga2Bi2S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Ga 1.8100 1.3000 0.7600
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.3822]
_cell_length_b [3.8428]
_cell_length_c [12.4661]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.7444]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [In2GaBiS6]
_chemical_formula_sum '[In4 Ga2 Bi2 S12]'
_cell_volume [486.9347]
_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
[
In In0 2 0.0511 0.2500 0.6431 1
In In1 2 0.2577 0.2500 0.2237 1
Ga Ga2 2 0.1684 0.7500 0.9063 1
Bi Bi3 2 0.4101 0.2500 0.6124 1
S S4 2 0.0381 0.2500 0.2645 1
S S5 2 0.1429 0.7500 0.0771 1
S S6 2 0.1554 0.7500 0.5677 1
S S7 2 0.2616 0.2500 0.8685 1
S S8 2 0.3588 0.7500 0.3967 1
S S9 2 0.4866 0.2500 0.2214 1
] | 1.85 | 0.001 | 0.4381 | 0.0024 |
MP | H16S(N3O5)2 | data_[H64S4N24O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.4206]
_cell_length_b [11.3798]
_cell_length_c [10.3107]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5584]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H16S(N3O5)2]
_chemical_formula_sum '[H64 S4 N24 O40]'
_cell_volume [1183.4277]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0118 0.0844 0.3855 1
H H1 4 0.0162 0.6590 0.4003 1
H H2 4 0.0798 0.0346 0.1345 1
H H3 4 0.0845 0.7091 0.1391 1
H H4 4 0.1106 0.6000 0.0349 1
H H5 4 0.1107 0.1370 0.0272 1
H H6 4 0.1389 0.1700 0.1914 1
H H7 4 0.1450 0.5764 0.2020 1
H H8 4 0.2990 0.0707 0.4719 1
H H9 4 0.3014 0.6794 0.4891 1
H H10 4 0.3409 0.5362 0.5202 1
H H11 4 0.3513 0.1959 0.5627 1
H H12 4 0.3737 0.6329 0.6484 1
H H13 4 0.3881 0.0603 0.6317 1
H H14 4 0.4619 0.6336 0.5293 1
H H15 4 0.4620 0.1121 0.5159 1
S S16 4 0.2015 0.6282 0.8176 1
N N17 4 0.0780 0.1243 0.1130 1
N N18 4 0.0818 0.6189 0.1221 1
N N19 4 0.1654 0.1306 0.8061 1
N N20 4 0.3699 0.6211 0.5475 1
N N21 4 0.3746 0.1099 0.5449 1
N N22 4 0.4875 0.1225 0.2130 1
O O23 4 0.1267 0.6274 0.6729 1
O O24 4 0.1598 0.5228 0.8864 1
O O25 4 0.1639 0.2269 0.8684 1
O O26 4 0.1654 0.1310 0.6837 1
O O27 4 0.1655 0.0336 0.8679 1
O O28 4 0.1678 0.7372 0.8836 1
O O29 4 0.3461 0.6226 0.8288 1
O O30 4 0.4086 0.1406 0.0968 1
O O31 4 0.4201 0.5477 0.2769 1
O O32 4 0.4721 0.1784 0.3130 1
] | 3.328 | 0.212 | 0.573 | 0.1628 |
MP | NiH14SO11 | data_[Ni4H56S4O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.6537]
_cell_length_b [11.8700]
_cell_length_c [12.1135]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [NiH14SO11]
_chemical_formula_sum '[Ni4 H56 S4 O44]'
_cell_volume [956.7123]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 4 0.0411 0.4178 0.1036 1
H H1 4 0.0129 0.4826 0.3648 1
H H2 4 0.0202 0.8608 0.6085 1
H H3 4 0.0210 0.5992 0.9692 1
H H4 4 0.0509 0.9324 0.0191 1
H H5 4 0.0925 0.5902 0.5034 1
H H6 4 0.1080 0.2345 0.2192 1
H H7 4 0.1300 0.7369 0.3043 1
H H8 4 0.1646 0.7170 0.5342 1
H H9 4 0.1919 0.0783 0.7795 1
H H10 4 0.2002 0.6184 0.0535 1
H H11 4 0.2012 0.5808 0.7723 1
H H12 4 0.2238 0.9157 0.5582 1
H H13 4 0.2480 0.9540 0.8219 1
H H14 4 0.2480 0.5470 0.2502 1
S S15 4 0.0033 0.2785 0.6781 1
O O16 4 0.0031 0.2583 0.1654 1
O O17 4 0.0150 0.1523 0.6777 1
O O18 4 0.0634 0.9997 0.0666 1
O O19 4 0.0691 0.5789 0.0436 1
O O20 4 0.0707 0.3243 0.5705 1
O O21 4 0.1059 0.8659 0.5418 1
O O22 4 0.1373 0.3231 0.7692 1
O O23 4 0.1850 0.4706 0.2534 1
O O24 4 0.1853 0.6361 0.5501 1
O O25 4 0.2066 0.8148 0.7994 1
O O26 4 0.2372 0.9639 0.3377 1
] | 5.328 | 0.006 | 0.6891 | 0.0101 |
MP | Sm2S2O | data_[Sm8S8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.4721]
_cell_length_b [7.1001]
_cell_length_c [7.0229]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.8644]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sm2S2O]
_chemical_formula_sum '[Sm8 S8 O4]'
_cell_volume [417.4038]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.1377 0.0550 0.2508 1
Sm Sm1 4 0.4209 0.6385 0.1832 1
S S2 4 0.0769 0.7240 0.0291 1
S S3 4 0.3223 0.1404 0.9312 1
O O4 4 0.3826 0.5877 0.8508 1
] | 2.491 | 0.007 | 0.5047 | 0.0115 |
MP | La2WO6 | data_[La16W8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.5603]
_cell_length_b [10.5359]
_cell_length_c [12.8992]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [La2WO6]
_chemical_formula_sum '[La16 W8 O48]'
_cell_volume [1027.4716]
_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
[
La La0 4 0.0196 0.7753 0.0846 1
La La1 4 0.0682 0.9158 0.5837 1
La La2 4 0.2376 0.4469 0.1344 1
La La3 4 0.2377 0.9559 0.3255 1
W W4 4 0.0354 0.6216 0.3703 1
W W5 4 0.0569 0.2719 0.6832 1
O O6 4 0.0032 0.7065 0.6815 1
O O7 4 0.0226 0.4446 0.7311 1
O O8 4 0.0279 0.7987 0.4176 1
O O9 4 0.0287 0.0568 0.4283 1
O O10 4 0.0510 0.4542 0.2950 1
O O11 4 0.1017 0.0546 0.0165 1
O O12 4 0.1493 0.7534 0.8897 1
O O13 4 0.1761 0.3438 0.5628 1
O O14 4 0.1766 0.6949 0.2492 1
O O15 4 0.1786 0.1158 0.6489 1
O O16 4 0.1807 0.1468 0.2057 1
O O17 4 0.2483 0.4091 0.9469 1
] | 3.576 | 0.03 | 0.5904 | 0.0364 |
MP | Na3B5SO8 | data_[Na12B20S4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
B 2.0400 0.8500 0.4100
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.6218]
_cell_length_b [6.3261]
_cell_length_c [11.0704]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.3849]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na3B5SO8]
_chemical_formula_sum '[Na12 B20 S4 O32]'
_cell_volume [812.4873]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0205 0.2173 0.8908 1
Na Na1 4 0.2106 0.0773 0.6465 1
Na Na2 4 0.4749 0.1930 0.6974 1
B B3 4 0.1405 0.6164 0.8167 1
B B4 4 0.2986 0.5949 0.6728 1
B B5 4 0.3123 0.1132 0.3725 1
B B6 4 0.3251 0.0124 0.9561 1
B B7 4 0.3779 0.6606 0.0214 1
S S8 4 0.0117 0.7489 0.3644 1
O O9 4 0.1871 0.6796 0.7103 1
O O10 4 0.1906 0.0463 0.3852 1
O O11 4 0.2782 0.0461 0.0645 1
O O12 4 0.3209 0.1534 0.8618 1
O O13 4 0.3624 0.0239 0.2665 1
O O14 4 0.3673 0.7117 0.1406 1
O O15 4 0.3779 0.0483 0.4885 1
O O16 4 0.3809 0.6799 0.4345 1
] | 4.122 | 0.005 | 0.6251 | 0.0088 |
MP | Li3SbO3 | data_[Li24Sb8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [8.7137]
_cell_length_b [8.7137]
_cell_length_c [8.7137]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [Li3SbO3]
_chemical_formula_sum '[Li24 Sb8 O24]'
_cell_volume [661.6151]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 24 0.0882 0.3775 0.3775 1
Sb Sb1 8 0.1408 0.8592 0.8592 1
O O2 24 0.1286 0.1286 0.3664 1
] | 2.979 | 0.009 | 0.5466 | 0.014 |
MP | NaFe3Si3O10 | data_[Na4Fe12Si12O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.0520]
_cell_length_b [9.8209]
_cell_length_c [10.4618]
_cell_angle_alpha [65.1256]
_cell_angle_beta [83.5383]
_cell_angle_gamma [65.9138]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaFe3Si3O10]
_chemical_formula_sum '[Na4 Fe12 Si12 O40]'
_cell_volume [768.3342]
_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 2 0.3694 0.3870 0.9518 1
Na Na1 2 0.3882 0.3659 0.4223 1
Fe Fe2 2 0.0584 0.0655 0.8411 1
Fe Fe3 2 0.0665 0.0585 0.3463 1
Fe Fe4 2 0.1518 0.1807 0.0515 1
Fe Fe5 2 0.1810 0.1477 0.5325 1
Fe Fe6 2 0.2640 0.2628 0.7434 1
Fe Fe7 1 0.0000 0.5000 0.5000 1
Fe Fe8 1 0.5000 0.0000 0.0000 1
Si Si9 2 0.0464 0.4437 0.2051 1
Si Si10 2 0.2230 0.6630 0.0618 1
Si Si11 2 0.2399 0.6626 0.5477 1
Si Si12 2 0.3288 0.7660 0.7581 1
Si Si13 2 0.3422 0.7672 0.2490 1
Si Si14 2 0.4488 0.0535 0.2967 1
O O15 2 0.0420 0.2877 0.1876 1
O O16 2 0.0631 0.8327 0.0141 1
O O17 2 0.0706 0.2753 0.6580 1
O O18 2 0.0744 0.8297 0.5075 1
O O19 2 0.1123 0.3959 0.3657 1
O O20 2 0.1297 0.3988 0.8527 1
O O21 2 0.1646 0.9315 0.7143 1
O O22 2 0.1761 0.9324 0.2081 1
O O23 2 0.1851 0.5014 0.1001 1
O O24 2 0.2184 0.4955 0.5710 1
O O25 2 0.2768 0.0684 0.9183 1
O O26 2 0.2977 0.0489 0.3967 1
O O27 2 0.3206 0.6330 0.2012 1
O O28 2 0.3334 0.6387 0.6901 1
O O29 2 0.3501 0.6611 0.9331 1
O O30 2 0.3730 0.6790 0.4236 1
O O31 2 0.3959 0.1248 0.6358 1
O O32 2 0.3962 0.1173 0.1283 1
O O33 2 0.4913 0.8031 0.7053 1
O O34 2 0.4922 0.2167 0.8253 1
] | 1.372 | 0.005 | 0.3755 | 0.0088 |
MP | Li2CrSiO4 | data_[Li8Cr4Si4O16]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.5449]
_cell_length_b [6.5772]
_cell_length_c [5.0132]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Li2CrSiO4]
_chemical_formula_sum '[Li8 Cr4 Si4 O16]'
_cell_volume [347.6959]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0896 0.0020 0.6821 1
Cr Cr1 4 0.1486 0.7500 0.1927 1
Si Si2 4 0.1676 0.2500 0.1692 1
O O3 8 0.0968 0.0425 0.2810 1
O O4 4 0.1599 0.2500 0.8410 1
O O5 4 0.1813 0.7500 0.7621 1
] | 1.369 | 0.058 | 0.375 | 0.061 |
MP | Rb2Ce2Fe4O11 | data_[Rb4Ce4Fe8O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ce 1.1200 1.8500 1.0800
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [8.0373]
_cell_length_b [15.7575]
_cell_length_c [3.9279]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Rb2Ce2Fe4O11]
_chemical_formula_sum '[Rb4 Ce4 Fe8 O22]'
_cell_volume [497.4631]
_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 0.2500 0.2500 0.5000 1
Ce Ce1 4 0.2357 0.5000 0.5000 1
Fe Fe2 4 0.0000 0.1295 0.0000 1
Fe Fe3 4 0.0000 0.3743 0.0000 1
O O4 8 0.2371 0.0933 0.0000 1
O O5 4 0.0000 0.0868 0.5000 1
O O6 4 0.0000 0.2499 0.0000 1
O O7 4 0.0000 0.3947 0.5000 1
O O8 2 0.0000 0.5000 0.0000 1
] | 0.17 | 0.114 | 0.096 | 0.1026 |
MP | Tb5Si2BO13 | data_[Tb10Si4B2O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Si 1.9000 1.1000 0.5400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [9.2909]
_cell_length_b [6.8222]
_cell_length_c [9.3008]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.6102]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Tb5Si2BO13]
_chemical_formula_sum '[Tb10 Si4 B2 O26]'
_cell_volume [512.5390]
_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
[
Tb Tb0 2 0.3448 0.2601 0.6675 1
Tb Tb1 2 0.6537 0.2600 0.3224 1
Tb Tb2 1 0.2433 0.0000 0.2364 1
Tb Tb3 1 0.2480 0.5000 0.0174 1
Tb Tb4 1 0.7528 0.5000 0.7665 1
Tb Tb5 1 0.7644 0.0000 0.0122 1
Tb Tb6 1 0.9903 0.5000 0.2260 1
Tb Tb7 1 0.9938 0.0000 0.7632 1
Si Si8 1 0.0293 0.0000 0.4017 1
Si Si9 1 0.3675 0.0000 0.9672 1
Si Si10 1 0.5991 0.0000 0.6261 1
Si Si11 1 0.9694 0.5000 0.6005 1
B B12 1 0.4092 0.5000 0.3762 1
B B13 1 0.6308 0.5000 0.0297 1
O O14 2 0.0923 0.1918 0.3407 1
O O15 2 0.2458 0.1917 0.9078 1
O O16 2 0.3553 0.3198 0.2639 1
O O17 2 0.6541 0.1893 0.7502 1
O O18 2 0.7404 0.3202 0.0866 1
O O19 2 0.9052 0.3077 0.6585 1
O O20 1 0.1333 0.0000 0.6050 1
O O21 1 0.1693 0.5000 0.6720 1
O O22 1 0.3446 0.5000 0.4930 1
O O23 1 0.3955 0.0000 0.5269 1
O O24 1 0.4716 0.0000 0.8676 1
O O25 1 0.4851 0.0000 0.1667 1
O O26 1 0.5201 0.5000 0.8459 1
O O27 1 0.5339 0.5000 0.1194 1
O O28 1 0.5953 0.5000 0.4657 1
O O29 1 0.6777 0.0000 0.5059 1
O O30 1 0.8284 0.0000 0.3183 1
O O31 1 0.8671 0.5000 0.3978 1
O O32 1 0.9977 0.5000 0.9941 1
O O33 1 0.9994 0.0000 0.0033 1
] | 4.498 | 0.0 | 0.6467 | 0.0 |
MP | Al2Zn2S5 | data_[Al2Zn2S5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Zn 1.6500 1.3500 0.8800
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.6706]
_cell_length_b [3.6706]
_cell_length_c [15.1592]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Al2Zn2S5]
_chemical_formula_sum '[Al2 Zn2 S5]'
_cell_volume [176.8767]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 2 0.3333 0.6667 0.1725 1
Zn Zn1 2 0.3333 0.6667 0.5987 1
S S2 2 0.3333 0.6667 0.3164 1
S S3 2 0.3333 0.6667 0.8922 1
S S4 1 0.0000 0.0000 0.5000 1
] | 0.988 | 0.153 | 0.3127 | 0.128 |
MP | BaSrLi2 | data_[Ba2Sr2Li4]
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
Li 0.9800 1.4500 0.9000
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [13.8481]
_cell_length_b [15.0076]
_cell_length_c [19.2535]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [BaSrLi2]
_chemical_formula_sum '[Ba2 Sr2 Li4]'
_cell_volume [4001.3795]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.5000 0.0000 1
Sr Sr1 2 0.0000 0.0000 0.0000 1
Li Li2 4 0.0000 0.2459 0.0000 1
] | 0.346 | 1.222 | 0.1599 | 0.5086 |
MP | LiCuP2O7 | data_[Li4Cu4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.9134]
_cell_length_b [13.3486]
_cell_length_c [9.3914]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.6272]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiCuP2O7]
_chemical_formula_sum '[Li4 Cu4 P8 O28]'
_cell_volume [540.6486]
_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 0.0305 0.1292 0.8613 1
Cu Cu1 4 0.0659 0.1513 0.2609 1
P P2 4 0.2539 0.6686 0.0314 1
P P3 4 0.4840 0.5259 0.2768 1
O O4 4 0.0225 0.6783 0.8554 1
O O5 4 0.1543 0.7162 0.1514 1
O O6 4 0.2275 0.5423 0.3284 1
O O7 4 0.2659 0.1109 0.1421 1
O O8 4 0.3155 0.5514 0.0820 1
O O9 4 0.3907 0.5775 0.6966 1
O O10 4 0.4258 0.2147 0.4277 1
] | 0.684 | 0.047 | 0.2506 | 0.0518 |
MP | SrRe3S4O11 | data_[Sr2Re6S8O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Re 1.9000 1.3500 0.7125
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.5950]
_cell_length_b [9.0519]
_cell_length_c [11.2877]
_cell_angle_alpha [79.7639]
_cell_angle_beta [73.3146]
_cell_angle_gamma [68.3288]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SrRe3S4O11]
_chemical_formula_sum '[Sr2 Re6 S8 O22]'
_cell_volume [779.2220]
_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 0.3525 0.8769 0.9244 1
Re Re1 2 0.1988 0.6858 0.5151 1
Re Re2 2 0.4017 0.3618 0.7032 1
Re Re3 2 0.4452 0.3163 0.3892 1
S S4 2 0.2161 0.4141 0.5674 1
S S5 2 0.2866 0.6439 0.7048 1
S S6 2 0.3364 0.5889 0.3137 1
S S7 2 0.4093 0.8172 0.4502 1
O O8 2 0.0096 0.1914 0.4718 1
O O9 2 0.0394 0.0173 0.7262 1
O O10 2 0.0534 0.8503 0.0242 1
O O11 2 0.0667 0.0828 0.0353 1
O O12 2 0.0691 0.4835 0.1206 1
O O13 2 0.1270 0.3414 0.1570 1
O O14 2 0.1858 0.0255 0.7175 1
O O15 2 0.3293 0.2692 0.8421 1
O O16 2 0.4271 0.1877 0.3021 1
O O17 2 0.4402 0.0026 0.0569 1
O O18 2 0.4804 0.5631 0.9603 1
] | 0.047 | 1.231 | 0.0359 | 0.5106 |
MP | Sr3Fe2TeO9 | data_[Sr3Fe2Te1O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Fe 1.8300 1.4000 0.8525
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.6443]
_cell_length_b [5.6443]
_cell_length_c [6.9494]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Sr3Fe2TeO9]
_chemical_formula_sum '[Sr3 Fe2 Te1 O9]'
_cell_volume [191.7359]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.3333 0.6667 0.8212 1
Sr Sr1 1 0.0000 0.0000 0.5000 1
Fe Fe2 2 0.3333 0.6667 0.3495 1
Te Te3 1 0.0000 0.0000 0.0000 1
O O4 6 0.1627 0.3254 0.1609 1
O O5 3 0.0000 0.5000 0.5000 1
] | 2.18 | 0.002 | 0.4744 | 0.0042 |
MP | NbBi4BrO8 | data_[Nb4Bi16Br4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Bi 2.0200 1.6000 1.0350
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [29.8128]
_cell_length_b [5.6539]
_cell_length_c [5.5809]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [NbBi4BrO8]
_chemical_formula_sum '[Nb4 Bi16 Br4 O32]'
_cell_volume [940.7147]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 4 0.2497 0.7428 0.4983 1
Bi Bi1 4 0.0726 0.7584 0.4978 1
Bi Bi2 4 0.0726 0.2575 0.0163 1
Bi Bi3 4 0.1584 0.3028 0.5274 1
Bi Bi4 4 0.1599 0.8060 0.9855 1
Br Br5 4 0.0015 0.7500 0.0053 1
O O6 4 0.1079 0.4950 0.7556 1
O O7 4 0.1084 0.9976 0.7546 1
O O8 4 0.1093 0.5046 0.2621 1
O O9 4 0.1102 0.0054 0.2518 1
O O10 4 0.1874 0.1680 0.8939 1
O O11 4 0.1879 0.6686 0.6134 1
O O12 4 0.2322 0.9469 0.2453 1
O O13 4 0.2329 0.4537 0.2417 1
] | 1.481 | 0.0 | 0.391 | 0.0 |
MP | Zn(InTe2)2 | data_[Zn2In4Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
In 1.7800 1.5500 0.9400
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [6.2383]
_cell_length_b [6.2383]
_cell_length_c [12.6373]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Zn(InTe2)2]
_chemical_formula_sum '[Zn2 In4 Te8]'
_cell_volume [491.7936]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.0000 0.0000 0.0000 1
In In1 2 0.0000 0.0000 0.5000 1
In In2 2 0.0000 0.5000 0.7500 1
Te Te3 8 0.2136 0.2650 0.1318 1
] | 0.829 | 0.0 | 0.282 | 0.0 |
MP | Cd3Ga2(GeO4)3 | data_[Cd24Ga16Ge24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
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 [Ia-3d]
_cell_length_a [12.4175]
_cell_length_b [12.4175]
_cell_length_c [12.4175]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Cd3Ga2(GeO4)3]
_chemical_formula_sum '[Cd24 Ga16 Ge24 O96]'
_cell_volume [1914.7245]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 24 0.0000 0.2500 0.1250 1
Ga Ga1 16 0.0000 0.0000 0.0000 1
Ge Ge2 24 0.0000 0.2500 0.3750 1
O O3 96 0.0321 0.0483 0.6511 1
] | 1.737 | 0.004 | 0.4245 | 0.0073 |
MP | Rb2PH4Se3O2 | data_[Rb8P4H16Se12O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [9.9698]
_cell_length_b [12.6831]
_cell_length_c [7.7026]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Rb2PH4Se3O2]
_chemical_formula_sum '[Rb8 P4 H16 Se12 O8]'
_cell_volume [973.9785]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.1037 0.6578 0.0000 1
Rb Rb1 2 0.0000 0.0000 0.0000 1
Rb Rb2 2 0.0000 0.0000 0.5000 1
P P3 4 0.1156 0.5082 0.5000 1
H H4 8 0.0306 0.2314 0.3206 1
H H5 8 0.1499 0.1918 0.2030 1
Se Se6 8 0.1889 0.4321 0.2622 1
Se Se7 4 0.1523 0.6826 0.5000 1
O O8 8 0.0639 0.1697 0.2550 1
] | 1.395 | 0.0 | 0.3788 | 0.0 |
MP | Mg(CO2)2 | data_[Mg2C4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4272]
_cell_length_b [5.1199]
_cell_length_c [6.1385]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.5774]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Mg(CO2)2]
_chemical_formula_sum '[Mg2 C4 O8]'
_cell_volume [146.8512]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.0000 0.0000 1
C C1 4 0.4564 0.1227 0.9141 1
O O2 4 0.2001 0.2054 0.8210 1
O O3 4 0.3539 0.7223 0.6197 1
] | 3.518 | 0.085 | 0.5864 | 0.082 |
MP | Gd2W2O9 | data_[Gd8W8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [23.8369]
_cell_length_b [5.4039]
_cell_length_c [5.5079]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Gd2W2O9]
_chemical_formula_sum '[Gd8 W8 O36]'
_cell_volume [709.4883]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 8 0.2011 0.2274 0.3783 1
W W1 8 0.0779 0.2511 0.8246 1
O O2 8 0.0608 0.0475 0.0706 1
O O3 8 0.0965 0.4621 0.4891 1
O O4 8 0.1513 0.1431 0.7757 1
O O5 8 0.2420 0.4952 0.1169 1
O O6 4 0.0000 0.3351 0.7500 1
] | 1.941 | 0.073 | 0.4486 | 0.0729 |
MP | Ce4SnO10 | data_[Ce8Sn2O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.8145]
_cell_length_b [5.4183]
_cell_length_c [19.1995]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ce4SnO10]
_chemical_formula_sum '[Ce8 Sn2 O20]'
_cell_volume [396.8122]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.0000 0.0000 0.1987 1
Ce Ce1 4 0.0000 0.0000 0.4022 1
Sn Sn2 2 0.0000 0.0000 0.0000 1
O O3 8 0.0000 0.2435 0.0950 1
O O4 8 0.0000 0.2486 0.3009 1
O O5 4 0.0000 0.2653 0.5000 1
] | 1.555 | 0.097 | 0.4011 | 0.0907 |
MP | HPbBrO | data_[H4Pb4Br4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pb 2.3300 1.8000 1.1225
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.5047]
_cell_length_b [4.1486]
_cell_length_c [10.1790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [HPbBrO]
_chemical_formula_sum '[H4 Pb4 Br4 O4]'
_cell_volume [316.9102]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.2019 0.7500 0.1142 1
Pb Pb1 4 0.1956 0.2500 0.9158 1
Br Br2 4 0.0544 0.7500 0.6798 1
O O3 4 0.1223 0.7500 0.0383 1
] | 3.101 | 0.0 | 0.5561 | 0.0 |
MP | DyP5O14 | data_[Dy4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7698]
_cell_length_b [8.9715]
_cell_length_c [13.0194]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5962]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [DyP5O14]
_chemical_formula_sum '[Dy4 P20 O56]'
_cell_volume [1024.2855]
_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
[
Dy Dy0 4 0.2220 0.6860 0.0016 1
P P1 4 0.0093 0.0075 0.7031 1
P P2 4 0.1845 0.2433 0.4998 1
P P3 4 0.2540 0.0449 0.1631 1
P P4 4 0.2763 0.0494 0.8382 1
P P5 4 0.4925 0.5028 0.8273 1
O O6 4 0.0286 0.1894 0.9932 1
O O7 4 0.0862 0.6199 0.8517 1
O O8 4 0.0882 0.0686 0.2055 1
O O9 4 0.0898 0.6151 0.1489 1
O O10 4 0.1307 0.0995 0.7738 1
O O11 4 0.2109 0.0800 0.4984 1
O O12 4 0.2702 0.5991 0.3869 1
O O13 4 0.2770 0.1933 0.1002 1
O O14 4 0.2806 0.5951 0.6062 1
O O15 4 0.2972 0.1852 0.9136 1
O O16 4 0.3629 0.0805 0.2568 1
O O17 4 0.4125 0.6153 0.1237 1
O O18 4 0.4142 0.0832 0.7653 1
O O19 4 0.4180 0.6227 0.8879 1
] | 5.599 | 0.012 | 0.7016 | 0.0176 |
MP | K4P4(H2O5)3 | data_[K16P16H24O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [18.2262]
_cell_length_b [7.0197]
_cell_length_c [14.4070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.8199]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K4P4(H2O5)3]
_chemical_formula_sum '[K16 P16 H24 O60]'
_cell_volume [1582.9593]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0155 0.2207 0.3962 1
K K1 8 0.2257 0.4107 0.3739 1
P P2 8 0.1425 0.0926 0.7862 1
P P3 8 0.1679 0.4490 0.0923 1
H H4 8 0.0492 0.4133 0.7868 1
H H5 8 0.0934 0.2990 0.6516 1
H H6 8 0.1443 0.2426 0.9642 1
O O7 8 0.0854 0.1563 0.6632 1
O O8 8 0.1101 0.4900 0.1370 1
O O9 8 0.1157 0.1013 0.3014 1
O O10 8 0.1445 0.2450 0.0363 1
O O11 8 0.1449 0.2522 0.8593 1
O O12 8 0.1736 0.4012 0.5215 1
O O13 8 0.2374 0.0823 0.7982 1
O O14 4 0.0000 0.4995 0.2500 1
] | 5.205 | 0.015 | 0.6832 | 0.021 |
MP | Na12SnGe8 | data_[Na96Sn8Ge64]
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
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P4_12_12]
_cell_length_a [14.2381]
_cell_length_b [14.2381]
_cell_length_c [22.0684]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [92]
_chemical_formula_structural [Na12SnGe8]
_chemical_formula_sum '[Na96 Sn8 Ge64]'
_cell_volume [4473.8035]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0010 0.4816 0.2876 1
Na Na1 8 0.0210 0.1383 0.8747 1
Na Na2 8 0.0634 0.1035 0.6209 1
Na Na3 8 0.0658 0.7768 0.2350 1
Na Na4 8 0.0707 0.8743 0.6247 1
Na Na5 8 0.0753 0.2312 0.0222 1
Na Na6 8 0.0787 0.2383 0.4968 1
Na Na7 8 0.0823 0.7704 0.7688 1
Na Na8 8 0.1163 0.6170 0.9242 1
Na Na9 8 0.1203 0.6346 0.4053 1
Na Na10 8 0.1452 0.8344 0.0169 1
Na Na11 8 0.1463 0.1756 0.2453 1
Sn Sn12 4 0.0027 0.9973 0.7500 1
Sn Sn13 4 0.0101 0.0101 0.0000 1
Ge Ge14 8 0.0473 0.7015 0.0990 1
Ge Ge15 8 0.0521 0.2831 0.3627 1
Ge Ge16 8 0.0775 0.6407 0.6628 1
Ge Ge17 8 0.0843 0.3229 0.8129 1
Ge Ge18 8 0.0850 0.3811 0.9249 1
Ge Ge19 8 0.1272 0.6816 0.5528 1
Ge Ge20 8 0.2234 0.7238 0.1355 1
Ge Ge21 8 0.2296 0.2606 0.3915 1
] | 0.331 | 0.0 | 0.1551 | 0.0 |
MP | Li3Cr4(PO4)6 | data_[Li3Cr4P6O24]
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 [P-1]
_cell_length_a [6.3588]
_cell_length_b [8.4815]
_cell_length_c [8.7581]
_cell_angle_alpha [91.4587]
_cell_angle_beta [106.8773]
_cell_angle_gamma [105.5428]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3Cr4(PO4)6]
_chemical_formula_sum '[Li3 Cr4 P6 O24]'
_cell_volume [432.7294]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.2609 0.2869 0.7052 1
Li Li1 1 0.0000 0.5000 0.5000 1
Cr Cr2 2 0.1343 0.3766 0.0595 1
Cr Cr3 2 0.3652 0.9409 0.6186 1
P P4 2 0.1322 0.1475 0.3521 1
P P5 2 0.2479 0.7141 0.2822 1
P P6 2 0.3498 0.6450 0.8490 1
O O7 2 0.0258 0.7364 0.1590 1
O O8 2 0.0928 0.9869 0.6558 1
O O9 2 0.1283 0.1931 0.1817 1
O O10 2 0.1745 0.2975 0.4661 1
O O11 2 0.1748 0.5959 0.9510 1
O O12 2 0.2255 0.7373 0.4523 1
O O13 2 0.2643 0.5368 0.2520 1
O O14 2 0.2699 0.5209 0.7041 1
O O15 2 0.3285 0.0590 0.4121 1
O O16 2 0.3736 0.8226 0.8085 1
O O17 2 0.4151 0.3536 0.0264 1
O O18 2 0.4689 0.8341 0.2636 1
] | 0.042 | 0.072 | 0.0329 | 0.0722 |
MP | TbAg(WO4)2 | data_[Tb4Ag4W8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ag 1.9300 1.6000 1.0867
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.0938]
_cell_length_b [10.8516]
_cell_length_c [7.3453]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.0177]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TbAg(WO4)2]
_chemical_formula_sum '[Tb4 Ag4 W8 O32]'
_cell_volume [642.3980]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.0000 0.3018 0.0000 1
Ag Ag1 4 0.1838 0.5000 0.5174 1
W W2 4 0.0000 0.1643 0.5000 1
W W3 4 0.2114 0.0000 0.9674 1
O O4 8 0.0479 0.2667 0.3519 1
O O5 8 0.1712 0.1301 0.0855 1
O O6 8 0.2271 0.1253 0.7558 1
O O7 4 0.0219 0.0000 0.3415 1
O O8 4 0.0564 0.5000 0.8645 1
] | 3.112 | 0.002 | 0.5569 | 0.0042 |
MP | H7WC7NO5 | data_[H28W4C28N4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
W 2.3600 1.3500 0.7667
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.1609]
_cell_length_b [10.3044]
_cell_length_c [12.1471]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7264]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7WC7NO5]
_chemical_formula_sum '[H28 W4 C28 N4 O20]'
_cell_volume [1103.7400]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.1838 0.0109 0.1030 1
H H1 4 0.1964 0.1833 0.2286 1
H H2 4 0.3391 0.2016 0.1545 1
H H3 4 0.3664 0.6187 0.5730 1
H H4 4 0.3889 0.1438 0.2996 1
H H5 4 0.4585 0.0356 0.1022 1
H H6 4 0.4906 0.5854 0.7113 1
W W7 4 0.1819 0.6356 0.7958 1
C C8 4 0.0363 0.1166 0.8118 1
C C9 4 0.1041 0.7404 0.3947 1
C C10 4 0.1428 0.0160 0.3972 1
C C11 4 0.2249 0.7036 0.2072 1
C C12 4 0.3017 0.1423 0.2173 1
C C13 4 0.3944 0.6532 0.9091 1
C C14 4 0.4053 0.5437 0.6383 1
N N15 4 0.2730 0.0064 0.1751 1
O O16 4 0.0608 0.6651 0.4518 1
O O17 4 0.1221 0.0959 0.4589 1
O O18 4 0.1606 0.1072 0.8690 1
O O19 4 0.2497 0.6079 0.1642 1
O O20 4 0.4895 0.1672 0.5224 1
] | 2.501 | 0.388 | 0.5057 | 0.2495 |
MP | Li2FeH12(SO7)2 | data_[Li4Fe2H24S4O28]
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
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.9676]
_cell_length_b [11.7956]
_cell_length_c [8.9298]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7434]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2FeH12(SO7)2]
_chemical_formula_sum '[Li4 Fe2 H24 S4 O28]'
_cell_volume [615.4239]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.3056 0.6138 0.1336 1
Fe Fe1 2 0.0000 0.0000 0.0000 1
H H2 4 0.0184 0.6924 0.3441 1
H H3 4 0.0734 0.0984 0.2821 1
H H4 4 0.0978 0.6406 0.7443 1
H H5 4 0.3312 0.6022 0.7071 1
H H6 4 0.3515 0.0612 0.9003 1
H H7 4 0.3516 0.1532 0.0353 1
S S8 4 0.2738 0.1278 0.5846 1
O O9 4 0.0382 0.1660 0.5964 1
O O10 4 0.0525 0.6157 0.3081 1
O O11 4 0.1784 0.6309 0.6585 1
O O12 4 0.2645 0.0672 0.4372 1
O O13 4 0.3094 0.0734 0.0010 1
O O14 4 0.3660 0.0444 0.7106 1
O O15 4 0.4344 0.2252 0.5995 1
] | 4.119 | 0.064 | 0.625 | 0.0659 |
MP | NpCl3 | data_[Np2Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Np 1.3600 1.7500 1.0000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [7.4425]
_cell_length_b [7.4425]
_cell_length_c [4.3086]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [NpCl3]
_chemical_formula_sum '[Np2 Cl6]'
_cell_volume [206.6824]
_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
[
Np Np0 2 0.3333 0.6667 0.2500 1
Cl Cl1 6 0.0857 0.3913 0.7500 1
] | 0.047 | 0.0 | 0.0359 | 0.0 |
MP | K3NaTh2O6 | data_[K12Na4Th8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Th 1.3000 1.8000 1.0800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.3425]
_cell_length_b [10.9914]
_cell_length_c [12.7695]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.5610]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K3NaTh2O6]
_chemical_formula_sum '[K12 Na4 Th8 O24]'
_cell_volume [877.8334]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2346 0.0781 0.4998 1
K K1 4 0.2500 0.2500 0.0000 1
Na Na2 4 0.0000 0.0843 0.7500 1
Th Th3 4 0.0000 0.2499 0.2500 1
Th Th4 4 0.0000 0.4173 0.7500 1
O O5 8 0.0967 0.4161 0.1527 1
O O6 8 0.1518 0.1005 0.1530 1
O O7 8 0.1526 0.2691 0.6531 1
] | 3.667 | 0.0 | 0.5965 | 0.0 |
MP | Cs2(PSe2)3 | data_[Cs8P12Se24]
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
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.1711]
_cell_length_b [10.8484]
_cell_length_c [15.6127]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.0156]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs2(PSe2)3]
_chemical_formula_sum '[Cs8 P12 Se24]'
_cell_volume [1530.4270]
_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 0.2441 0.5010 0.7540 1
Cs Cs1 4 0.3452 0.0004 0.8216 1
P P2 4 0.0042 0.5492 0.9381 1
P P3 4 0.1474 0.6832 0.4431 1
P P4 4 0.3603 0.7009 0.0556 1
Se Se5 4 0.0154 0.7429 0.0046 1
Se Se6 4 0.0412 0.7348 0.2803 1
Se Se7 4 0.2014 0.0073 0.9894 1
Se Se8 4 0.2530 0.5029 0.0141 1
Se Se9 4 0.4668 0.7450 0.2204 1
Se Se10 4 0.4980 0.7120 0.0007 1
] | 1.313 | 0.0 | 0.3667 | 0.0 |
MP | Li3P3(WO6)2 | data_[Li12P12W8O48]
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 [8.7072]
_cell_length_b [9.0693]
_cell_length_c [15.1246]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.8528]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li3P3(WO6)2]
_chemical_formula_sum '[Li12 P12 W8 O48]'
_cell_volume [980.1117]
_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 0.2286 0.0868 0.3143 1
Li Li1 4 0.3558 0.2173 0.1785 1
Li Li2 4 0.4146 0.0135 0.8481 1
P P3 4 0.0452 0.1197 0.6557 1
P P4 4 0.2663 0.6091 0.6514 1
P P5 4 0.4659 0.2481 0.0099 1
W W6 4 0.1378 0.5306 0.3943 1
W W7 4 0.3523 0.5363 0.1083 1
O O8 4 0.0055 0.5278 0.7777 1
O O9 4 0.0586 0.6154 0.6049 1
O O10 4 0.0645 0.2112 0.1802 1
O O11 4 0.0948 0.5938 0.9639 1
O O12 4 0.2502 0.0768 0.6928 1
O O13 4 0.3054 0.5448 0.5697 1
O O14 4 0.3288 0.1385 0.9200 1
O O15 4 0.3521 0.6687 0.4010 1
O O16 4 0.3658 0.0034 0.2481 1
O O17 4 0.3668 0.7391 0.1910 1
O O18 4 0.3701 0.1865 0.5618 1
O O19 4 0.4930 0.1302 0.4488 1
] | 3.907 | 0.046 | 0.612 | 0.0509 |
MP | HoFe3(BO3)4 | data_[Ho3Fe9B12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
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 [9.6001]
_cell_length_b [9.6001]
_cell_length_c [7.6275]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [HoFe3(BO3)4]
_chemical_formula_sum '[Ho3 Fe9 B12 O36]'
_cell_volume [608.7841]
_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
[
Ho Ho0 3 0.0000 0.6644 0.6667 1
Fe Fe1 6 0.2121 0.5493 0.3451 1
Fe Fe2 3 0.0000 0.1160 0.6667 1
B B3 6 0.1253 0.4486 0.8493 1
B B4 3 0.0000 0.2213 0.1667 1
B B5 3 0.0000 0.6688 0.1667 1
O O6 6 0.0085 0.4747 0.4831 1
O O7 6 0.1245 0.3058 0.8233 1
O O8 6 0.1448 0.6704 0.1751 1
O O9 6 0.1475 0.3613 0.1863 1
O O10 6 0.2763 0.5812 0.8754 1
O O11 3 0.0000 0.0779 0.1667 1
O O12 3 0.0000 0.8125 0.1667 1
] | 2.38 | 0.015 | 0.4943 | 0.021 |
MP | TiV15O24 | data_[Ti1V15O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.5592]
_cell_length_b [9.1490]
_cell_length_c [9.1605]
_cell_angle_alpha [68.3681]
_cell_angle_beta [84.8990]
_cell_angle_gamma [84.8480]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TiV15O24]
_chemical_formula_sum '[Ti1 V15 O24]'
_cell_volume [430.5685]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 1 0.2937 0.0722 0.0710 1
V V1 1 0.1966 0.6723 0.1781 1
V V2 1 0.2026 0.4271 0.9268 1
V V3 1 0.2032 0.1722 0.6734 1
V V4 1 0.2039 0.9253 0.4245 1
V V5 1 0.2978 0.5735 0.5763 1
V V6 1 0.2985 0.3248 0.3249 1
V V7 1 0.3033 0.8273 0.8233 1
V V8 1 0.6985 0.1786 0.1732 1
V V9 1 0.6987 0.9246 0.9250 1
V V10 1 0.7008 0.4250 0.4266 1
V V11 1 0.7013 0.6753 0.6756 1
V V12 1 0.7968 0.3243 0.8250 1
V V13 1 0.7989 0.5779 0.0729 1
V V14 1 0.7994 0.8239 0.3239 1
V V15 1 0.8009 0.0741 0.5741 1
O O16 1 0.0047 0.9749 0.7735 1
O O17 1 0.0102 0.0313 0.2145 1
O O18 1 0.1526 0.7234 0.3764 1
O O19 1 0.1534 0.1239 0.4700 1
O O20 1 0.1561 0.6268 0.9729 1
O O21 1 0.1579 0.2163 0.8837 1
O O22 1 0.3389 0.8817 0.0321 1
O O23 1 0.3449 0.2742 0.1273 1
O O24 1 0.3467 0.3732 0.5286 1
O O25 1 0.3492 0.7763 0.6247 1
O O26 1 0.4962 0.4714 0.7786 1
O O27 1 0.4963 0.5271 0.2247 1
O O28 1 0.5006 0.0296 0.7197 1
O O29 1 0.5017 0.9740 0.2732 1
O O30 1 0.6471 0.1292 0.9741 1
O O31 1 0.6504 0.7201 0.8747 1
O O32 1 0.6510 0.6240 0.4748 1
O O33 1 0.6539 0.2223 0.3743 1
O O34 1 0.8478 0.3767 0.0263 1
O O35 1 0.8495 0.8752 0.5231 1
O O36 1 0.8500 0.2771 0.6269 1
O O37 1 0.8506 0.7764 0.1287 1
O O38 1 0.9972 0.4713 0.2780 1
O O39 1 0.9981 0.5250 0.7245 1
] | 0.254 | 0.02 | 0.1286 | 0.0264 |
MP | Nd2SiS5 | data_[Nd8Si4S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5849]
_cell_length_b [12.5323]
_cell_length_c [7.8285]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.2861]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Nd2SiS5]
_chemical_formula_sum '[Nd8 Si4 S20]'
_cell_volume [729.7551]
_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 0.1599 0.1647 0.6327 1
Nd Nd1 4 0.2397 0.5939 0.5420 1
Si Si2 4 0.3347 0.6166 0.0931 1
S S3 4 0.1320 0.7042 0.1943 1
S S4 4 0.1362 0.1214 0.9987 1
S S5 4 0.1734 0.5283 0.8852 1
S S6 4 0.4213 0.0044 0.7806 1
S S7 4 0.4715 0.2292 0.4522 1
] | 2.437 | 0.0 | 0.4997 | 0.0 |
MP | Na5Hf2F13 | data_[Na10Hf4F26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Hf 1.3000 1.5500 0.8500
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.6811]
_cell_length_b [5.5552]
_cell_length_c [8.4984]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.2785]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na5Hf2F13]
_chemical_formula_sum '[Na10 Hf4 F26]'
_cell_volume [547.0213]
_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 0.1626 0.5000 0.4291 1
Na Na1 4 0.2222 0.0000 0.1550 1
Na Na2 2 0.0000 0.5000 0.0000 1
Hf Hf3 4 0.0730 0.0000 0.7434 1
F F4 8 0.0606 0.2363 0.2500 1
F F5 8 0.1331 0.2232 0.9288 1
F F6 8 0.1805 0.2354 0.6443 1
F F7 2 0.0000 0.0000 0.5000 1
] | 6.664 | 0.0 | 0.7457 | 0.0 |
MP | Nd4Ag2Se7 | data_[Nd8Ag4Se14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ag 1.9300 1.6000 1.0867
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [7.5181]
_cell_length_b [12.3918]
_cell_length_c [7.8559]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8876]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Nd4Ag2Se7]
_chemical_formula_sum '[Nd8 Ag4 Se14]'
_cell_volume [692.4752]
_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
[
Nd Nd0 2 0.1758 0.2060 0.7969 1
Nd Nd1 2 0.4823 0.3708 0.2479 1
Nd Nd2 2 0.5554 0.0606 0.4473 1
Nd Nd3 2 0.9850 0.1477 0.2392 1
Ag Ag4 2 0.0964 0.4441 0.4482 1
Ag Ag5 2 0.6906 0.3153 0.8143 1
Se Se6 2 0.0452 0.3456 0.0497 1
Se Se7 2 0.2373 0.0052 0.6167 1
Se Se8 2 0.3434 0.2510 0.4937 1
Se Se9 2 0.3973 0.4239 0.8642 1
Se Se10 2 0.5624 0.1695 0.0833 1
Se Se11 2 0.8284 0.0678 0.8184 1
Se Se12 2 0.8505 0.2906 0.4960 1
] | 1.668 | 0.086 | 0.4158 | 0.0827 |
MP | Li3Cr(Si2O5)3 | data_[Li24Cr8Si48O120]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [14.1182]
_cell_length_b [17.1194]
_cell_length_c [10.1678]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Li3Cr(Si2O5)3]
_chemical_formula_sum '[Li24 Cr8 Si48 O120]'
_cell_volume [2457.4984]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0000 0.0707 0.7622 1
Li Li1 8 0.2411 0.5000 0.5000 1
Li Li2 8 0.2500 0.2377 0.2500 1
Cr Cr3 8 0.2500 0.0894 0.7500 1
Si Si4 16 0.1107 0.1872 0.9555 1
Si Si5 16 0.1113 0.1305 0.4872 1
Si Si6 16 0.1151 0.4267 0.6974 1
O O7 16 0.1167 0.2245 0.5152 1
O O8 16 0.1447 0.1337 0.0799 1
O O9 16 0.1462 0.3809 0.8328 1
O O10 16 0.1623 0.4901 0.3318 1
O O11 16 0.1732 0.1786 0.8253 1
O O12 16 0.1743 0.4208 0.0840 1
O O13 8 0.0000 0.0574 0.2037 1
O O14 8 0.0000 0.1035 0.5061 1
O O15 8 0.0000 0.1616 0.9176 1
] | 3.786 | 0.043 | 0.6043 | 0.0483 |
MP | Mn11Si19 | data_[Mn44Si76]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [P-4n2]
_cell_length_a [5.4909]
_cell_length_b [5.4909]
_cell_length_c [47.7222]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [118]
_chemical_formula_structural [Mn11Si19]
_chemical_formula_sum '[Mn44 Si76]'
_cell_volume [1438.8417]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.0000 0.0900 1
Mn Mn1 4 0.0000 0.0000 0.1824 1
Mn Mn2 4 0.0000 0.0000 0.2708 1
Mn Mn3 4 0.0000 0.0000 0.3649 1
Mn Mn4 4 0.0000 0.0000 0.4526 1
Mn Mn5 4 0.0000 0.5000 0.0698 1
Mn Mn6 4 0.0000 0.5000 0.1589 1
Mn Mn7 4 0.0000 0.5000 0.5236 1
Mn Mn8 4 0.0000 0.5000 0.6115 1
Mn Mn9 4 0.0000 0.5000 0.7063 1
Mn Mn10 2 0.0000 0.0000 0.0000 1
Mn Mn11 2 0.0000 0.5000 0.2500 1
Si Si12 8 0.1529 0.2177 0.8568 1
Si Si13 8 0.1530 0.7588 0.6717 1
Si Si14 8 0.1531 0.2706 0.4857 1
Si Si15 8 0.1536 0.7043 0.3006 1
Si Si16 8 0.1541 0.8045 0.0415 1
Si Si17 8 0.1556 0.3119 0.1167 1
Si Si18 8 0.1578 0.1802 0.2251 1
Si Si19 8 0.1599 0.6741 0.9333 1
Si Si20 8 0.1622 0.8303 0.4083 1
Si Si21 4 0.1655 0.3345 0.7500 1
] | 0.856 | 0.007 | 0.2874 | 0.0115 |
MP | BaC2 | data_[Ba8C16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.7604]
_cell_length_b [5.5594]
_cell_length_c [9.7849]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaC2]
_chemical_formula_sum '[Ba8 C16]'
_cell_volume [422.1516]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0043 0.2500 0.6800 1
Ba Ba1 4 0.1452 0.7500 0.9025 1
C C2 8 0.2076 0.1087 0.1356 1
C C3 4 0.1274 0.7500 0.5915 1
C C4 4 0.2105 0.2500 0.9972 1
] | 2.915 | 0.478 | 0.5414 | 0.2871 |
MP | Li5Mn5(PO4)6 | data_[Li5Mn5P6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.5312]
_cell_length_b [8.5876]
_cell_length_c [8.7009]
_cell_angle_alpha [61.9663]
_cell_angle_beta [62.4560]
_cell_angle_gamma [61.5170]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li5Mn5(PO4)6]
_chemical_formula_sum '[Li5 Mn5 P6 O24]'
_cell_volume [470.6450]
_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 0.1490 0.8033 0.3366 1
Li Li1 1 0.1672 0.1536 0.1605 1
Li Li2 1 0.3259 0.1553 0.8086 1
Li Li3 1 0.6532 0.8497 0.2450 1
Li Li4 1 0.8164 0.3393 0.1325 1
Mn Mn5 1 0.0103 0.9986 0.9952 1
Mn Mn6 1 0.3495 0.3455 0.3508 1
Mn Mn7 1 0.5035 0.4880 0.5095 1
Mn Mn8 1 0.6400 0.6486 0.6451 1
Mn Mn9 1 0.8491 0.8596 0.8554 1
P P10 1 0.0332 0.4681 0.7451 1
P P11 1 0.2411 0.9443 0.5578 1
P P12 1 0.4600 0.7482 0.0531 1
P P13 1 0.5523 0.2515 0.9408 1
P P14 1 0.7408 0.0397 0.4451 1
P P15 1 0.9509 0.5421 0.2459 1
O O16 1 0.0364 0.2759 0.8992 1
O O17 1 0.0874 0.9247 0.7486 1
O O18 1 0.1107 0.4980 0.3152 1
O O19 1 0.1860 0.9659 0.4046 1
O O20 1 0.2370 0.4374 0.6064 1
O O21 1 0.2683 0.9115 0.0538 1
O O22 1 0.2977 0.1059 0.5246 1
O O23 1 0.3991 0.1945 0.9616 1
O O24 1 0.4114 0.7526 0.5747 1
O O25 1 0.4219 0.5981 0.2500 1
O O26 1 0.5204 0.3044 0.1008 1
O O27 1 0.5241 0.6787 0.8969 1
O O28 1 0.5811 0.2410 0.4231 1
O O29 1 0.5835 0.4076 0.7511 1
O O30 1 0.6111 0.8078 0.0433 1
O O31 1 0.6748 0.8912 0.4636 1
O O32 1 0.7456 0.0814 0.9361 1
O O33 1 0.7514 0.5700 0.3929 1
O O34 1 0.7856 0.9997 0.6118 1
O O35 1 0.8922 0.5246 0.6510 1
O O36 1 0.9022 0.0582 0.2612 1
O O37 1 0.9332 0.7452 0.1063 1
O O38 1 0.9851 0.3944 0.1759 1
O O39 1 0.9882 0.6191 0.8202 1
] | 0.56 | 0.061 | 0.2208 | 0.0635 |
MP | Na2Si2O5 | data_[Na16Si16O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [12.3960]
_cell_length_b [12.3960]
_cell_length_c [7.1767]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [Na2Si2O5]
_chemical_formula_sum '[Na16 Si16 O40]'
_cell_volume [1102.7758]
_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 0.0799 0.1317 0.6630 1
Si Si1 16 0.1178 0.2076 0.1935 1
O O2 16 0.1142 0.3822 0.5971 1
O O3 16 0.1762 0.1771 0.9940 1
O O4 8 0.0000 0.2500 0.1250 1
] | 3.888 | 0.065 | 0.6108 | 0.0667 |
MP | Ca3SbN | data_[Ca3Sb1N1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sb 2.0500 1.4500 0.8300
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.8742]
_cell_length_b [4.8742]
_cell_length_c [4.8742]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Ca3SbN]
_chemical_formula_sum '[Ca3 Sb1 N1]'
_cell_volume [115.8005]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 3 0.0000 0.5000 0.5000 1
Sb Sb1 1 0.0000 0.0000 0.0000 1
N N2 1 0.5000 0.5000 0.5000 1
] | 0.408 | 0.0 | 0.179 | 0.0 |
MP | InRhO3 | data_[In4Rh4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Rh 2.2800 1.3500 0.7450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.4988]
_cell_length_b [7.8663]
_cell_length_c [5.3407]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [InRhO3]
_chemical_formula_sum '[In4 Rh4 O12]'
_cell_volume [231.0110]
_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
[
In In0 4 0.0623 0.2500 0.9751 1
Rh Rh1 4 0.0000 0.0000 0.5000 1
O O2 8 0.1998 0.5783 0.1970 1
O O3 4 0.0699 0.7500 0.6362 1
] | 0.322 | 0.074 | 0.1521 | 0.0737 |
MP | In3Sb5O12 | data_[In12Sb20O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [10.7271]
_cell_length_b [10.7271]
_cell_length_c [10.7271]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [In3Sb5O12]
_chemical_formula_sum '[In12 Sb20 O48]'
_cell_volume [1234.3636]
_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
[
In In0 12 0.0000 0.2500 0.5000 1
Sb Sb1 12 0.0000 0.0000 0.2832 1
Sb Sb2 8 0.2413 0.2413 0.7587 1
O O3 24 0.0977 0.6050 0.6050 1
O O4 24 0.1368 0.1368 0.3361 1
] | 2.328 | 0.019 | 0.4892 | 0.0254 |
MP | CsTmZnSe3 | data_[Cs4Tm4Zn4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Tm 1.2500 1.7500 1.0950
Zn 1.6500 1.3500 0.8800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.1393]
_cell_length_b [16.2743]
_cell_length_c [10.9120]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CsTmZnSe3]
_chemical_formula_sum '[Cs4 Tm4 Zn4 Se12]'
_cell_volume [735.0725]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.2577 0.7500 1
Tm Tm1 4 0.0000 0.0000 0.0000 1
Zn Zn2 4 0.0000 0.4604 0.2500 1
Se Se3 8 0.0000 0.3848 0.0560 1
Se Se4 4 0.0000 0.0540 0.2500 1
] | 2.172 | 0.0 | 0.4735 | 0.0 |
MP | Mg3(Al9W)2 | data_[Mg24Al144W16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [14.7004]
_cell_length_b [14.7004]
_cell_length_c [14.7004]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Mg3(Al9W)2]
_chemical_formula_sum '[Mg24 Al144 W16]'
_cell_volume [3176.7745]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 16 0.1250 0.1250 0.1250 1
Mg Mg1 8 0.0000 0.0000 0.0000 1
Al Al2 96 0.0518 0.1837 0.3163 1
Al Al3 48 0.0000 0.0000 0.3591 1
W W4 16 0.1250 0.1250 0.6250 1
] | 0.027 | 0.0 | 0.0232 | 0.0 |
MP | Ti3Fe2Sn(PO4)6 | data_[Ti9Fe6Sn3P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.7286]
_cell_length_b [8.7286]
_cell_length_c [21.0232]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Ti3Fe2Sn(PO4)6]
_chemical_formula_sum '[Ti9 Fe6 Sn3 P18 O72]'
_cell_volume [1387.1409]
_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 0.3569 1
Ti Ti1 3 0.0000 0.0000 0.6444 1
Ti Ti2 3 0.0000 0.0000 0.8559 1
Fe Fe3 3 0.0000 0.0000 0.5008 1
Fe Fe4 3 0.0000 0.0000 0.9962 1
Sn Sn5 3 0.0000 0.0000 0.1436 1
P P6 9 0.0012 0.2968 0.2510 1
P P7 9 0.0414 0.6687 0.4169 1
O O8 9 0.0039 0.1956 0.3100 1
O O9 9 0.0056 0.8081 0.8106 1
O O10 9 0.0172 0.1841 0.9231 1
O O11 9 0.0178 0.8330 0.4235 1
O O12 9 0.1307 0.4639 0.8555 1
O O13 9 0.1412 0.6711 0.3565 1
O O14 9 0.1667 0.4846 0.2447 1
O O15 9 0.1670 0.6856 0.7422 1
] | 0.077 | 0.058 | 0.0527 | 0.061 |
MP | LiFePO4F | data_[Li2Fe2P2O8F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2117]
_cell_length_b [5.3656]
_cell_length_c [7.3972]
_cell_angle_alpha [106.7718]
_cell_angle_beta [108.7603]
_cell_angle_gamma [97.8798]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiFePO4F]
_chemical_formula_sum '[Li2 Fe2 P2 O8 F2]'
_cell_volume [181.4045]
_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 0.2687 0.6138 0.1874 1
Fe Fe1 1 0.0000 0.0000 0.0000 1
Fe Fe2 1 0.0000 0.0000 0.5000 1
P P3 2 0.3222 0.6415 0.7631 1
O O4 2 0.1257 0.6646 0.8868 1
O O5 2 0.2481 0.7872 0.6104 1
O O6 2 0.3091 0.3414 0.6593 1
O O7 2 0.3680 0.2423 0.0841 1
F F8 2 0.1291 0.9291 0.2636 1
] | 2.242 | 0.005 | 0.4807 | 0.0088 |
MP | TiP2H4O9 | data_[Ti4P8H16O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7558]
_cell_length_b [5.0586]
_cell_length_c [16.4369]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.8340]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TiP2H4O9]
_chemical_formula_sum '[Ti4 P8 H16 O36]'
_cell_volume [684.8372]
_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
[
Ti Ti0 4 0.2414 0.2479 0.9887 1
P P1 4 0.0045 0.7475 0.8925 1
P P2 4 0.4680 0.7443 0.0986 1
H H3 4 0.1519 0.0756 0.7298 1
H H4 4 0.1967 0.6187 0.7498 1
H H5 4 0.3007 0.6955 0.3248 1
H H6 4 0.4210 0.7344 0.2226 1
O O7 4 0.0641 0.0333 0.9110 1
O O8 4 0.0912 0.2454 0.7086 1
O O9 4 0.1140 0.1684 0.5610 1
O O10 4 0.1478 0.5525 0.9135 1
O O11 4 0.2587 0.7151 0.2615 1
O O12 4 0.3267 0.5625 0.5587 1
O O13 4 0.3753 0.1646 0.9157 1
O O14 4 0.4200 0.0374 0.5636 1
O O15 4 0.4865 0.2463 0.3002 1
] | 2.996 | 0.0 | 0.5479 | 0.0 |
MP | Li4CrCo3(PO4)4 | data_[Li4Cr1Co3P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.7652]
_cell_length_b [6.0903]
_cell_length_c [10.2552]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5895]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Li4CrCo3(PO4)4]
_chemical_formula_sum '[Li4 Cr1 Co3 P4 O16]'
_cell_volume [297.6042]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.5015 0.2463 0.4992 1
Li Li1 2 0.9930 0.2474 0.0023 1
Cr Cr2 1 0.0425 0.5000 0.7172 1
Co Co3 1 0.4868 0.5000 0.2217 1
Co Co4 1 0.5176 0.0000 0.7820 1
Co Co5 1 0.9792 0.0000 0.2794 1
P P6 1 0.0853 0.0000 0.5931 1
P P7 1 0.4119 0.0000 0.0957 1
P P8 1 0.5814 0.5000 0.9052 1
P P9 1 0.9195 0.5000 0.4045 1
O O10 2 0.2280 0.1993 0.6638 1
O O11 2 0.2750 0.2032 0.1653 1
O O12 2 0.7130 0.2940 0.8375 1
O O13 2 0.7805 0.2968 0.3342 1
O O14 1 0.2028 0.0000 0.4519 1
O O15 1 0.2418 0.5000 0.4015 1
O O16 1 0.2576 0.5000 0.8974 1
O O17 1 0.2910 0.0000 0.9539 1
O O18 1 0.6992 0.5000 0.0478 1
O O19 1 0.7340 0.0000 0.1011 1
O O20 1 0.7639 0.0000 0.5969 1
O O21 1 0.8033 0.5000 0.5463 1
] | 1.136 | 0.039 | 0.3386 | 0.0447 |
MP | Ba3Y2N4 | data_[Ba12Y8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.6614]
_cell_length_b [10.5869]
_cell_length_c [6.9734]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9882]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba3Y2N4]
_chemical_formula_sum '[Ba12 Y8 N16]'
_cell_volume [860.4010]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.1107 0.1932 0.0849 1
Ba Ba1 4 0.0000 0.4264 0.7500 1
Y Y2 8 0.2440 0.3943 0.4218 1
N N3 8 0.1116 0.2482 0.4937 1
N N4 8 0.2007 0.4288 0.0993 1
] | 0.683 | 0.174 | 0.2504 | 0.1408 |
MP | In10(Pb2S7)3 | data_[In10Pb6S21]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.8962]
_cell_length_b [14.1451]
_cell_length_c [15.9734]
_cell_angle_alpha [84.7145]
_cell_angle_beta [89.9950]
_cell_angle_gamma [82.1114]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [In10(Pb2S7)3]
_chemical_formula_sum '[In10 Pb6 S21]'
_cell_volume [868.2307]
_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
[
In In0 2 0.0955 0.8009 0.9811 1
In In1 2 0.2110 0.5705 0.6918 1
In In2 2 0.2688 0.4712 0.1065 1
In In3 2 0.3112 0.3763 0.5162 1
In In4 2 0.4824 0.0257 0.8705 1
Pb Pb5 2 0.0451 0.9007 0.4310 1
Pb Pb6 2 0.0649 0.8527 0.7057 1
Pb Pb7 2 0.1424 0.7261 0.2412 1
S S8 2 0.0304 0.9478 0.2361 1
S S9 2 0.1527 0.6996 0.5651 1
S S10 2 0.1942 0.6081 0.9755 1
S S11 2 0.2302 0.5270 0.4012 1
S S12 2 0.2766 0.4374 0.8119 1
S S13 2 0.3301 0.3456 0.2384 1
S S14 2 0.3805 0.2369 0.6329 1
S S15 2 0.3955 0.2031 0.9044 1
S S16 2 0.4168 0.1588 0.1257 1
S S17 2 0.4701 0.0688 0.4068 1
S S18 1 0.0000 0.0000 0.0000 1
] | 1.195 | 0.002 | 0.3483 | 0.0042 |
MP | V2O3 | data_[V8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.7772]
_cell_length_b [12.0364]
_cell_length_c [5.4808]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2423]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [V2O3]
_chemical_formula_sum '[V8 O12]'
_cell_volume [236.6572]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.1122 0.6590 0.6729 1
V V1 4 0.3400 0.5498 0.2115 1
O O2 4 0.1743 0.0049 0.3185 1
O O3 4 0.1806 0.6938 0.0414 1
O O4 4 0.4303 0.1083 0.9140 1
] | 1.433 | 0.095 | 0.3843 | 0.0893 |
MP | RbNaMo3O10 | data_[Rb4Na4Mo12O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Na 0.9300 1.8000 1.1600
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.8290]
_cell_length_b [7.7224]
_cell_length_c [15.8331]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [RbNaMo3O10]
_chemical_formula_sum '[Rb4 Na4 Mo12 O40]'
_cell_volume [957.2457]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.1410 0.7500 0.8542 1
Na Na1 4 0.0623 0.7500 0.2234 1
Mo Mo2 8 0.1103 0.0007 0.6015 1
Mo Mo3 4 0.2375 0.7500 0.4440 1
O O4 8 0.0040 0.5330 0.6976 1
O O5 8 0.1557 0.5138 0.4640 1
O O6 8 0.1773 0.5290 0.1311 1
O O7 4 0.0587 0.2500 0.5885 1
O O8 4 0.0627 0.2500 0.9905 1
O O9 4 0.1143 0.7500 0.5732 1
O O10 4 0.2210 0.2500 0.8338 1
] | 2.935 | 0.01 | 0.543 | 0.0152 |
MP | LiMnCO4 | data_[Li4Mn4C4O16]
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
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.4883]
_cell_length_b [5.3012]
_cell_length_c [10.1042]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.8513]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiMnCO4]
_chemical_formula_sum '[Li4 Mn4 C4 O16]'
_cell_volume [341.3340]
_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 0.1501 0.1706 0.3228 1
Mn Mn1 4 0.4173 0.6218 0.6422 1
C C2 4 0.2046 0.7175 0.4181 1
O O3 4 0.1008 0.7166 0.8055 1
O O4 4 0.2652 0.0184 0.9501 1
O O5 4 0.2665 0.6205 0.0143 1
O O6 4 0.4054 0.1724 0.2403 1
] | 1.306 | 0.092 | 0.3656 | 0.0871 |
MP | Ag5Te2Cl | data_[Ag40Te16Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Te 2.1000 1.4000 1.2933
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.7978]
_cell_length_b [14.0165]
_cell_length_c [14.1009]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ag5Te2Cl]
_chemical_formula_sum '[Ag40 Te16 Cl8]'
_cell_volume [1541.1936]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 8 0.0090 0.6415 0.1079 1
Ag Ag1 8 0.1245 0.6004 0.4204 1
Ag Ag2 8 0.1288 0.0714 0.0788 1
Ag Ag3 8 0.2073 0.1463 0.2967 1
Ag Ag4 4 0.0650 0.7500 0.9266 1
Ag Ag5 4 0.1426 0.2500 0.6195 1
Te Te6 8 0.2115 0.0894 0.4907 1
Te Te7 4 0.2146 0.7500 0.6324 1
Te Te8 4 0.2455 0.7500 0.3102 1
Cl Cl9 8 0.0112 0.5032 0.7547 1
] | 0.198 | 0.0 | 0.1074 | 0.0 |
MP | H2Pb3O4 | data_[H8Pb12O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-42_1c]
_cell_length_a [8.3193]
_cell_length_b [8.3193]
_cell_length_c [9.4491]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [114]
_chemical_formula_structural [H2Pb3O4]
_chemical_formula_sum '[H8 Pb12 O16]'
_cell_volume [653.9817]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.1617 0.6769 0.7598 1
Pb Pb1 8 0.1244 0.2950 0.0035 1
Pb Pb2 4 0.0000 0.0000 0.2781 1
O O3 8 0.0814 0.8066 0.1282 1
O O4 8 0.1076 0.7490 0.8289 1
] | 2.839 | 0.002 | 0.5352 | 0.0042 |
MP | LiFeSbO4 | data_[Li4Fe4Sb4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_322]
_cell_length_a [6.2141]
_cell_length_b [6.2141]
_cell_length_c [8.5993]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [95]
_chemical_formula_structural [LiFeSbO4]
_chemical_formula_sum '[Li4 Fe4 Sb4 O16]'
_cell_volume [332.0598]
_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 0.2866 0.5000 0.7500 1
Fe Fe1 4 0.2575 0.2575 0.1250 1
Sb Sb2 4 0.0000 0.2660 0.5000 1
O O3 8 0.0214 0.2291 0.7356 1
O O4 8 0.2352 0.4746 0.4983 1
] | 1.45 | 0.002 | 0.3867 | 0.0042 |
MP | PrN | data_[Pr4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.5654]
_cell_length_b [5.5654]
_cell_length_c [5.5654]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [PrN]
_chemical_formula_sum '[Pr4 N4]'
_cell_volume [172.3829]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.0000 0.0000 0.0000 1
N N1 4 0.2500 0.2500 0.7500 1
] | 1.56 | 0.119 | 0.4018 | 0.106 |
MP | Ca2FeMoO6 | data_[Ca4Fe2Mo2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
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 [P2_1/c]
_cell_length_a [5.4576]
_cell_length_b [5.5972]
_cell_length_c [9.5022]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.5189]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca2FeMoO6]
_chemical_formula_sum '[Ca4 Fe2 Mo2 O12]'
_cell_volume [239.1629]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.2659 0.5523 0.2542 1
Fe Fe1 2 0.5000 0.0000 0.5000 1
Mo Mo2 2 0.0000 0.0000 0.0000 1
O O3 4 0.1599 0.5293 0.7519 1
O O4 4 0.2405 0.2147 0.5482 1
O O5 4 0.3490 0.7055 0.5487 1
] | 1.119 | 0.004 | 0.3357 | 0.0073 |
MP | SrHfO3 | data_[Sr1Hf1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Hf 1.3000 1.5500 0.8500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.1412]
_cell_length_b [4.1412]
_cell_length_c [4.1412]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [SrHfO3]
_chemical_formula_sum '[Sr1 Hf1 O3]'
_cell_volume [71.0200]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.5000 0.5000 0.5000 1
Hf Hf1 1 0.0000 0.0000 0.0000 1
O O2 3 0.0000 0.0000 0.5000 1
] | 3.723 | 0.033 | 0.6002 | 0.0392 |
MP | SiO2 | data_[Si34O68]
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 [P6/mmm]
_cell_length_a [14.2806]
_cell_length_b [14.2806]
_cell_length_c [11.4689]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si34 O68]'
_cell_volume [2025.5582]
_cell_formula_units_Z [34]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 12 0.0000 0.3898 0.3600 1
Si Si1 12 0.2088 0.4175 0.2267 1
Si Si2 6 0.1306 0.2612 0.0000 1
Si Si3 4 0.3333 0.6667 0.8595 1
O O4 24 0.1060 0.3934 0.3064 1
O O5 12 0.1691 0.3382 0.1144 1
O O6 12 0.2715 0.7285 0.1864 1
O O7 6 0.0000 0.1848 0.0000 1
O O8 6 0.0000 0.3769 0.5000 1
O O9 6 0.0000 0.5000 0.3251 1
O O10 2 0.3333 0.6667 0.0000 1
] | 5.534 | 0.016 | 0.6986 | 0.0221 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.