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 | Th(SeO3)2 | data_[Th4Se8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [7.2969]
_cell_length_b [11.2948]
_cell_length_c [6.7570]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Th(SeO3)2]
_chemical_formula_sum '[Th4 Se8 O24]'
_cell_volume [556.8923]
_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
[
Th Th0 4 0.1474 0.6458 0.0552 1
Se Se1 4 0.0482 0.3163 0.0665 1
Se Se2 4 0.1456 0.9580 0.1093 1
O O3 4 0.0316 0.1407 0.6569 1
O O4 4 0.0704 0.4564 0.1713 1
O O5 4 0.0719 0.7501 0.7578 1
O O6 4 0.1255 0.6585 0.3980 1
O O7 4 0.1887 0.3451 0.5821 1
O O8 4 0.1930 0.0120 0.3396 1
] | 3.992 | 0.006 | 0.6173 | 0.0101 |
MP | LiMnVF6 | data_[Li3Mn3V3F18]
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
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P321]
_cell_length_a [8.8559]
_cell_length_b [8.8559]
_cell_length_c [4.7380]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [150]
_chemical_formula_structural [LiMnVF6]
_chemical_formula_sum '[Li3 Mn3 V3 F18]'
_cell_volume [321.7983]
_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
[
Li Li0 2 0.3333 0.6667 0.5013 1
Li Li1 1 0.0000 0.0000 0.0000 1
Mn Mn2 3 0.0000 0.6460 0.0000 1
V V3 3 0.0000 0.3144 0.5000 1
F F4 6 0.1082 0.2211 0.2432 1
F F5 6 0.1093 0.5309 0.2707 1
F F6 6 0.2193 0.4391 0.7247 1
] | 2.355 | 0.005 | 0.4919 | 0.0088 |
MP | Li4V9O18 | data_[Li8V18O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [8.8868]
_cell_length_b [25.2926]
_cell_length_c [2.9978]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Li4V9O18]
_chemical_formula_sum '[Li8 V18 O36]'
_cell_volume [673.8199]
_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 0.1829 0.2012 0.0000 1
Li Li1 4 0.1830 0.9895 0.0000 1
V V2 4 0.0112 0.8972 0.0000 1
V V3 4 0.0273 0.3108 0.0000 1
V V4 4 0.1369 0.8028 0.5000 1
V V5 4 0.1508 0.5863 0.5000 1
V V6 2 0.0000 0.5000 0.0000 1
O O7 4 0.0013 0.5749 0.0000 1
O O8 4 0.0481 0.1596 0.5000 1
O O9 4 0.0684 0.9412 0.5000 1
O O10 4 0.0813 0.7577 0.0000 1
O O11 4 0.1023 0.6634 0.5000 1
O O12 4 0.1509 0.5052 0.5000 1
O O13 4 0.1600 0.2803 0.5000 1
O O14 4 0.1906 0.8534 0.0000 1
O O15 4 0.1932 0.0846 0.0000 1
] | 1.062 | 0.086 | 0.3259 | 0.0827 |
MP | NaPHO3 | data_[Na4P4H4O12]
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 [P-1]
_cell_length_a [6.5774]
_cell_length_b [6.7723]
_cell_length_c [9.4926]
_cell_angle_alpha [93.4599]
_cell_angle_beta [102.9589]
_cell_angle_gamma [108.0047]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaPHO3]
_chemical_formula_sum '[Na4 P4 H4 O12]'
_cell_volume [388.0339]
_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 0.0612 0.6692 0.3700 1
Na Na1 2 0.2640 0.9280 0.1247 1
P P2 2 0.2566 0.2375 0.4075 1
P P3 2 0.4831 0.3945 0.7183 1
H H4 2 0.1571 0.2560 0.0035 1
H H5 2 0.3089 0.8379 0.8473 1
O O6 2 0.0939 0.3460 0.4218 1
O O7 2 0.1779 0.0206 0.3241 1
O O8 2 0.2922 0.3807 0.7819 1
O O9 2 0.3116 0.6387 0.1950 1
O O10 2 0.4047 0.2284 0.5680 1
O O11 2 0.4500 0.3763 0.3378 1
] | 1.969 | 0.478 | 0.4517 | 0.2871 |
MP | Mg21FeSi12(HO16)3 | data_[Mg21Fe1Si12H3O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.7652]
_cell_length_b [7.7553]
_cell_length_c [21.7951]
_cell_angle_alpha [87.7798]
_cell_angle_beta [88.7190]
_cell_angle_gamma [68.7450]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mg21FeSi12(HO16)3]
_chemical_formula_sum '[Mg21 Fe1 Si12 H3 O48]'
_cell_volume [907.4663]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 1 0.0561 0.8450 0.0442 1
Mg Mg1 1 0.1615 0.5793 0.6039 1
Mg Mg2 1 0.1633 0.8246 0.2656 1
Mg Mg3 1 0.1698 0.1951 0.8358 1
Mg Mg4 1 0.3242 0.2128 0.6598 1
Mg Mg5 1 0.3277 0.8246 0.9136 1
Mg Mg6 1 0.3606 0.7918 0.3978 1
Mg Mg7 1 0.4044 0.1639 0.9612 1
Mg Mg8 1 0.4833 0.5050 0.9948 1
Mg Mg9 1 0.4986 0.5073 0.4999 1
Mg Mg10 1 0.5716 0.8378 0.0391 1
Mg Mg11 1 0.6354 0.1899 0.0843 1
Mg Mg12 1 0.6499 0.9207 0.2000 1
Mg Mg13 1 0.7236 0.1149 0.5785 1
Mg Mg14 1 0.7444 0.4695 0.6186 1
Mg Mg15 1 0.7992 0.8645 0.6768 1
Mg Mg16 1 0.8840 0.2252 0.7225 1
Mg Mg17 1 0.8869 0.1960 0.4304 1
Mg Mg18 1 0.9124 0.1635 0.9607 1
Mg Mg19 1 0.9687 0.5670 0.7630 1
Mg Mg20 1 0.9818 0.5047 0.2127 1
Fe Fe21 1 0.1628 0.1828 0.3030 1
Si Si22 1 0.0193 0.4273 0.0657 1
Si Si23 1 0.1356 0.2411 0.5289 1
Si Si24 1 0.1689 0.1004 0.1510 1
Si Si25 1 0.2905 0.9047 0.5829 1
Si Si26 1 0.3316 0.8255 0.7525 1
Si Si27 1 0.4292 0.6141 0.1527 1
Si Si28 1 0.5237 0.4255 0.3057 1
Si Si29 1 0.5987 0.3128 0.8314 1
Si Si30 1 0.7148 0.0340 0.3503 1
Si Si31 1 0.7763 0.9442 0.8540 1
Si Si32 1 0.9484 0.5838 0.9211 1
Si Si33 1 0.9677 0.5672 0.4674 1
H H34 1 0.3190 0.6203 0.8230 1
H H35 1 0.5917 0.9917 0.4517 1
H H36 1 0.6454 0.3368 0.1932 1
O O37 1 0.0198 0.8697 0.6032 1
O O38 1 0.0220 0.0285 0.3565 1
O O39 1 0.0252 0.4488 0.6765 1
O O40 1 0.0633 0.3325 0.1401 1
O O41 1 0.0641 0.3554 0.9157 1
O O42 1 0.0854 0.1634 0.6024 1
O O43 1 0.1092 0.7646 0.7264 1
O O44 1 0.1206 0.3362 0.4519 1
O O45 1 0.1544 0.6547 0.9526 1
O O46 1 0.1673 0.6762 0.1928 1
O O47 1 0.1811 0.6559 0.4522 1
O O48 1 0.2301 0.0575 0.7491 1
O O49 1 0.2361 0.0447 0.2257 1
O O50 1 0.2473 0.9791 0.9927 1
O O51 1 0.2846 0.0044 0.5101 1
O O52 1 0.2976 0.3686 0.2738 1
O O53 1 0.3034 0.3440 0.0354 1
O O54 1 0.3172 0.4015 0.8046 1
O O55 1 0.3627 0.7342 0.8253 1
O O56 1 0.3634 0.3167 0.5535 1
O O57 1 0.3934 0.6738 0.0796 1
O O58 1 0.3990 0.6427 0.3213 1
O O59 1 0.4363 0.0113 0.3505 1
O O60 1 0.4398 0.6630 0.5782 1
O O61 1 0.4517 0.0219 0.1219 1
O O62 1 0.4904 0.0075 0.8826 1
O O63 1 0.5158 0.9531 0.6195 1
O O64 1 0.5508 0.3785 0.1551 1
O O65 1 0.5914 0.3152 0.9073 1
O O66 1 0.6055 0.2773 0.3647 1
O O67 1 0.6160 0.7377 0.7263 1
O O68 1 0.6300 0.6771 0.1892 1
O O69 1 0.6384 0.2601 0.6598 1
O O70 1 0.6688 0.6585 0.9540 1
O O71 1 0.6909 0.6244 0.4375 1
O O72 1 0.7068 0.0939 0.7933 1
O O73 1 0.7241 0.0252 0.0106 1
O O74 1 0.7472 0.9833 0.4305 1
O O75 1 0.7967 0.9385 0.2791 1
O O76 1 0.8008 0.3663 0.2686 1
O O77 1 0.8130 0.2682 0.5150 1
O O78 1 0.8227 0.3735 0.7996 1
O O79 1 0.8230 0.3437 0.0352 1
O O80 1 0.8866 0.7111 0.8511 1
O O81 1 0.9078 0.6498 0.0705 1
O O82 1 0.9255 0.5522 0.5435 1
O O83 1 0.9598 0.0235 0.1280 1
O O84 1 0.9908 0.0074 0.8839 1
] | 1.685 | 0.186 | 0.418 | 0.1479 |
MP | La2ThS5 | data_[La8Th4S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Th 1.3000 1.8000 1.0800
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.1656]
_cell_length_b [8.3671]
_cell_length_c [7.6413]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [La2ThS5]
_chemical_formula_sum '[La8 Th4 S20]'
_cell_volume [777.8063]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 8 0.1773 0.5007 0.9788 1
Th Th1 4 0.0091 0.7500 0.4261 1
S S2 8 0.0977 0.0413 0.3384 1
S S3 4 0.0022 0.7500 0.0451 1
S S4 4 0.1877 0.7500 0.6678 1
S S5 4 0.2157 0.2500 0.6971 1
] | 1.449 | 0.0 | 0.3865 | 0.0 |
MP | Y2InN3 | data_[Y16In8N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
In 1.7800 1.5500 0.9400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [5.9576]
_cell_length_b [10.7224]
_cell_length_c [12.2889]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.6756]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Y2InN3]
_chemical_formula_sum '[Y16 In8 N24]'
_cell_volume [777.9764]
_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
[
Y Y0 8 0.1974 0.1131 0.9335 1
Y Y1 8 0.2230 0.2081 0.3660 1
In In2 8 0.2165 0.4949 0.8346 1
N N3 8 0.1168 0.3185 0.8966 1
N N4 8 0.1688 0.1077 0.5214 1
N N5 4 0.0000 0.0493 0.2500 1
N N6 4 0.0000 0.3613 0.2500 1
] | 1.247 | 0.285 | 0.3565 | 0.2014 |
MP | Na3B3H2O7 | data_[Na12B12H8O28]
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
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.9473]
_cell_length_b [7.2547]
_cell_length_c [9.7091]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Na3B3H2O7]
_chemical_formula_sum '[Na12 B12 H8 O28]'
_cell_volume [630.2157]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.2286 0.0023 0.1972 1
Na Na1 4 0.0361 0.7500 0.8300 1
B B2 4 0.0145 0.2500 0.7135 1
B B3 4 0.0956 0.2500 0.4582 1
B B4 4 0.1762 0.7500 0.4811 1
H H5 8 0.0846 0.1244 0.8893 1
O O6 8 0.0342 0.0831 0.8029 1
O O7 4 0.0603 0.7500 0.5799 1
O O8 4 0.1263 0.2500 0.6001 1
O O9 4 0.1382 0.7500 0.3426 1
O O10 4 0.1800 0.2500 0.0234 1
O O11 4 0.2000 0.2500 0.3611 1
] | 4.734 | 0.0 | 0.6595 | 0.0 |
MP | Li3Co2OF5 | data_[Li24Co16O8F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [F222]
_cell_length_a [5.9926]
_cell_length_b [8.4239]
_cell_length_c [17.7549]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [22]
_chemical_formula_structural [Li3Co2OF5]
_chemical_formula_sum '[Li24 Co16 O8 F40]'
_cell_volume [896.2841]
_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 0.0000 0.3321 1
Li Li1 8 0.2500 0.2500 0.5731 1
Li Li2 4 0.0000 0.0000 0.0000 1
Li Li3 4 0.2500 0.2500 0.2500 1
Co Co4 8 0.0000 0.0000 0.1739 1
Co Co5 4 0.0000 0.0000 0.5000 1
Co Co6 4 0.2500 0.2500 0.7500 1
O O7 8 0.2500 0.0098 0.7500 1
F F8 16 0.0018 0.2467 0.3329 1
F F9 16 0.2436 0.0194 0.9185 1
F F10 8 0.0000 0.2355 0.5000 1
] | 1.533 | 0.1 | 0.3981 | 0.0929 |
MP | MgPSe3 | data_[Mg6P6Se18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [6.4583]
_cell_length_b [6.4583]
_cell_length_c [22.4294]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [MgPSe3]
_chemical_formula_sum '[Mg6 P6 Se18]'
_cell_volume [810.1964]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 6 0.0000 0.0000 0.1673 1
P P1 6 0.0000 0.0000 0.4501 1
Se Se2 18 0.0024 0.6715 0.5774 1
] | 2.038 | 0.0 | 0.4593 | 0.0 |
MP | Ca2Ga2Si(HO4)2 | data_[Ca4Ga4Si2H4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ga 1.8100 1.3000 0.7600
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.8015]
_cell_length_b [7.8200]
_cell_length_c [7.8249]
_cell_angle_alpha [109.4331]
_cell_angle_beta [109.0152]
_cell_angle_gamma [109.6621]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca2Ga2Si(HO4)2]
_chemical_formula_sum '[Ca4 Ga4 Si2 H4 O16]'
_cell_volume [368.8465]
_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 1 0.2773 0.2777 0.2773 1
Ca Ca1 1 0.7216 0.9980 0.0091 1
Ca Ca2 1 0.9928 0.0021 0.7195 1
Ca Ca3 1 0.9978 0.7151 0.9895 1
Ga Ga4 1 0.2429 0.4849 0.7428 1
Ga Ga5 1 0.2593 0.7542 0.5077 1
Ga Ga6 1 0.5073 0.2467 0.7561 1
Ga Ga7 1 0.7574 0.5160 0.2570 1
Si Si8 1 0.4914 0.7548 0.2447 1
Si Si9 1 0.7363 0.2438 0.4887 1
H H10 1 0.0117 0.9721 0.3450 1
H H11 1 0.3381 0.0009 0.9644 1
H H12 1 0.6249 0.6594 0.6580 1
H H13 1 0.9663 0.3401 0.0016 1
O O14 1 0.0009 0.9921 0.2267 1
O O15 1 0.0095 0.7500 0.4613 1
O O16 1 0.2253 0.0006 0.9915 1
O O17 1 0.2663 0.2555 0.7223 1
O O18 1 0.2864 0.7339 0.2709 1
O O19 1 0.2899 0.5436 0.5481 1
O O20 1 0.4414 0.7243 0.0119 1
O O21 1 0.4687 0.9988 0.7497 1
O O22 1 0.5528 0.5846 0.2852 1
O O23 1 0.5534 0.2658 0.5377 1
O O24 1 0.6976 0.9990 0.4224 1
O O25 1 0.7191 0.2766 0.2879 1
O O26 1 0.7483 0.4558 0.0049 1
O O27 1 0.7653 0.7674 0.7713 1
O O28 1 0.9675 0.4127 0.6986 1
O O29 1 0.9988 0.2317 0.0065 1
] | 3.767 | 0.013 | 0.6031 | 0.0188 |
MP | NbBi2O5F | data_[Nb4Bi8O20F4]
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
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [5.4748]
_cell_length_b [16.9814]
_cell_length_c [5.4671]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [NbBi2O5F]
_chemical_formula_sum '[Nb4 Bi8 O20 F4]'
_cell_volume [508.2756]
_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 0.0115 0.2468 0.0110 1
Bi Bi1 4 0.0057 0.5755 0.9916 1
Bi Bi2 4 0.0250 0.0757 0.4907 1
O O3 4 0.0718 0.1373 0.0393 1
O O4 4 0.2009 0.2790 0.3267 1
O O5 4 0.2086 0.7529 0.2373 1
O O6 4 0.2468 0.9978 0.7529 1
O O7 4 0.2484 0.4968 0.7525 1
F F8 4 0.0512 0.6227 0.5221 1
] | 2.374 | 0.018 | 0.4937 | 0.0243 |
MP | Na4W(NO)2 | data_[Na8W2N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
W 2.3600 1.3500 0.7667
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.9195]
_cell_length_b [5.9537]
_cell_length_c [9.0655]
_cell_angle_alpha [83.3542]
_cell_angle_beta [71.4406]
_cell_angle_gamma [69.7394]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na4W(NO)2]
_chemical_formula_sum '[Na8 W2 N4 O4]'
_cell_volume [284.1358]
_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 0.0553 0.7582 0.4063 1
Na Na1 2 0.2411 0.7637 0.9846 1
Na Na2 2 0.3862 0.2782 0.8124 1
Na Na3 2 0.4793 0.7434 0.5512 1
W W4 2 0.1585 0.2815 0.2351 1
N N5 2 0.1596 0.5424 0.6460 1
N N6 2 0.2984 0.0379 0.3586 1
O O7 2 0.1493 0.1586 0.0526 1
O O8 2 0.3581 0.4879 0.1815 1
] | 1.952 | 0.149 | 0.4498 | 0.1255 |
MP | K4Sb2N3O9F7 | data_[K16Sb8N12O36F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sb 2.0500 1.4500 0.8300
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [8.7566]
_cell_length_b [9.1267]
_cell_length_c [20.2910]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [K4Sb2N3O9F7]
_chemical_formula_sum '[K16 Sb8 N12 O36 F28]'
_cell_volume [1621.6233]
_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 0.1767 0.1647 0.5034 1
K K1 8 0.1876 0.1688 0.8215 1
Sb Sb2 8 0.1133 0.1202 0.1536 1
N N3 8 0.0298 0.4861 0.9175 1
N N4 4 0.0000 0.4901 0.2500 1
O O5 8 0.0348 0.3482 0.9248 1
O O6 8 0.0885 0.4534 0.1065 1
O O7 8 0.1216 0.4414 0.7640 1
O O8 8 0.1439 0.4366 0.4345 1
O O9 4 0.0000 0.3505 0.2500 1
F F10 8 0.1038 0.0944 0.6429 1
F F11 8 0.1075 0.1299 0.3658 1
F F12 8 0.1267 0.1230 0.0537 1
F F13 4 0.0000 0.0412 0.2500 1
] | 2.99 | 0.049 | 0.5474 | 0.0535 |
MP | Ca2SnS4 | data_[Ca8Sn4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.9152]
_cell_length_b [8.3265]
_cell_length_c [11.0653]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.8752]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca2SnS4]
_chemical_formula_sum '[Ca8 Sn4 S16]'
_cell_volume [676.7663]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0337 0.1876 0.3527 1
Ca Ca1 4 0.4381 0.1264 0.1723 1
Sn Sn2 4 0.3027 0.6814 0.9845 1
S S3 4 0.0652 0.6265 0.4259 1
S S4 4 0.2404 0.0280 0.6113 1
S S5 4 0.2683 0.6072 0.7660 1
S S6 4 0.4065 0.1873 0.9048 1
] | 1.601 | 0.137 | 0.4072 | 0.1179 |
MP | NaMnCuSe2 | data_[Na1Mn1Cu1Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.1355]
_cell_length_b [4.1355]
_cell_length_c [7.1932]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [NaMnCuSe2]
_chemical_formula_sum '[Na1 Mn1 Cu1 Se2]'
_cell_volume [106.5405]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.0000 0.0000 0.9879 1
Mn Mn1 1 0.6667 0.3333 0.3925 1
Cu Cu2 1 0.3333 0.6667 0.6260 1
Se Se3 1 0.3333 0.6667 0.2579 1
Se Se4 1 0.6667 0.3333 0.7357 1
] | 0.452 | 0.005 | 0.1918 | 0.0088 |
MP | Li5Fe2(PO4)3 | data_[Li20Fe8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [8.7179]
_cell_length_b [8.8201]
_cell_length_c [12.5750]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li5Fe2(PO4)3]
_chemical_formula_sum '[Li20 Fe8 P12 O48]'
_cell_volume [966.7583]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0510 0.2681 0.0681 1
Li Li1 2 0.1100 0.2336 0.5036 1
Li Li2 2 0.1564 0.1601 0.2818 1
Li Li3 2 0.1728 0.0231 0.8938 1
Li Li4 2 0.1751 0.5967 0.5603 1
Li Li5 2 0.3105 0.9803 0.5984 1
Li Li6 2 0.3296 0.4033 0.9400 1
Li Li7 2 0.3714 0.7724 0.0054 1
Li Li8 2 0.3838 0.6906 0.2472 1
Li Li9 2 0.4467 0.7342 0.4457 1
Fe Fe10 2 0.0008 0.9443 0.1404 1
Fe Fe11 2 0.0070 0.5365 0.3494 1
Fe Fe12 2 0.4975 0.9444 0.8550 1
Fe Fe13 2 0.4985 0.0446 0.3507 1
P P14 2 0.1425 0.5991 0.0909 1
P P15 2 0.1434 0.8942 0.4026 1
P P16 2 0.1940 0.7460 0.7584 1
P P17 2 0.3018 0.2461 0.7401 1
P P18 2 0.3535 0.4020 0.4023 1
P P19 2 0.3562 0.1078 0.0966 1
O O20 2 0.0395 0.0123 0.4597 1
O O21 2 0.0399 0.6773 0.7989 1
O O22 2 0.0400 0.5496 0.1835 1
O O23 2 0.0900 0.7573 0.0504 1
O O24 2 0.0965 0.7281 0.4331 1
O O25 2 0.1302 0.4727 0.0047 1
O O26 2 0.1340 0.9163 0.2820 1
O O27 2 0.1542 0.8713 0.6747 1
O O28 2 0.1797 0.3599 0.3796 1
O O29 2 0.1874 0.0861 0.0559 1
O O30 2 0.2093 0.1803 0.6431 1
O O31 2 0.2118 0.3615 0.8055 1
O O32 2 0.2812 0.8158 0.8557 1
O O33 2 0.2856 0.6272 0.6978 1
O O34 2 0.3144 0.9200 0.4431 1
O O35 2 0.3176 0.6148 0.1174 1
O O36 2 0.3480 0.1175 0.8196 1
O O37 2 0.3626 0.1148 0.2195 1
O O38 2 0.3651 0.5189 0.4959 1
O O39 2 0.4140 0.2658 0.0555 1
O O40 2 0.4287 0.4823 0.3066 1
O O41 2 0.4373 0.2536 0.4308 1
O O42 2 0.4552 0.3131 0.6951 1
O O43 2 0.4557 0.9797 0.0497 1
] | 3.918 | 0.051 | 0.6127 | 0.0552 |
MP | LaCuTeS | data_[La4Cu4Te4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.4987]
_cell_length_b [7.7892]
_cell_length_c [7.5229]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.5208]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LaCuTeS]
_chemical_formula_sum '[La4 Cu4 Te4 S4]'
_cell_volume [379.6265]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.3570 0.5280 0.7247 1
Cu Cu1 4 0.0702 0.1579 0.5417 1
Te Te2 4 0.1229 0.6065 0.2786 1
S S3 4 0.4075 0.2286 0.4999 1
] | 0.577 | 0.0 | 0.2251 | 0.0 |
MP | Er2MgS4 | data_[Er8Mg4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Mg 1.3100 1.5000 0.8600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [8.1331]
_cell_length_b [8.1331]
_cell_length_c [8.4411]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Er2MgS4]
_chemical_formula_sum '[Er8 Mg4 S16]'
_cell_volume [558.3548]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 8 0.1322 0.2500 0.6250 1
Mg Mg1 4 0.0000 0.0000 0.0000 1
S S2 16 0.0668 0.1945 0.3124 1
] | 2.333 | 0.091 | 0.4897 | 0.0864 |
MP | Ca3V2O8 | data_[Ca9V6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.6376]
_cell_length_b [5.6376]
_cell_length_c [18.9306]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ca3V2O8]
_chemical_formula_sum '[Ca9 V6 O24]'
_cell_volume [521.0529]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 6 0.0000 0.0000 0.1952 1
Ca Ca1 3 0.0000 0.0000 0.0000 1
V V2 6 0.0000 0.0000 0.4038 1
O O3 18 0.0071 0.5035 0.7665 1
O O4 6 0.0000 0.0000 0.3134 1
] | 3.442 | 0.035 | 0.5811 | 0.0411 |
MP | Na2SnCSO7 | data_[Na4Sn2C2S2O14]
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
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.4766]
_cell_length_b [7.1066]
_cell_length_c [9.3795]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.6699]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na2SnCSO7]
_chemical_formula_sum '[Na4 Sn2 C2 S2 O14]'
_cell_volume [364.6531]
_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 0.2350 0.5041 0.2100 1
Sn Sn1 2 0.2334 0.7500 0.6260 1
C C2 2 0.2632 0.7500 0.9173 1
S S3 2 0.2681 0.2500 0.6065 1
O O4 4 0.1406 0.0812 0.6631 1
O O5 2 0.0543 0.7500 0.8385 1
O O6 2 0.2452 0.2500 0.4452 1
O O7 2 0.2661 0.7500 0.0519 1
O O8 2 0.4634 0.7500 0.8437 1
O O9 2 0.4703 0.7500 0.3466 1
] | 3.725 | 0.049 | 0.6003 | 0.0535 |
MP | Ti(SiO3)2 | data_[Ti4Si8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.7564]
_cell_length_b [8.8367]
_cell_length_c [5.3656]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.1449]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ti(SiO3)2]
_chemical_formula_sum '[Ti4 Si8 O24]'
_cell_volume [434.2959]
_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 0.0000 0.1104 0.2500 1
Si Si1 8 0.2026 0.4173 0.2504 1
O O2 8 0.1166 0.0689 0.6317 1
O O3 8 0.1385 0.2444 0.2247 1
O O4 8 0.1427 0.4903 0.9548 1
] | 3.331 | 0.045 | 0.5732 | 0.0501 |
MP | RbB6H8O7 | data_[Rb8B48H64O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
B 2.0400 0.8500 0.4100
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 [13.6905]
_cell_length_b [9.4448]
_cell_length_c [13.4849]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1871]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [RbB6H8O7]
_chemical_formula_sum '[Rb8 B48 H64 O56]'
_cell_volume [1656.5370]
_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
[
Rb Rb0 8 0.1434 0.3388 0.7917 1
B B1 8 0.0017 0.2971 0.1838 1
B B2 8 0.0019 0.0090 0.6853 1
B B3 8 0.0675 0.1426 0.3815 1
B B4 8 0.0723 0.1440 0.1673 1
B B5 8 0.1125 0.2410 0.2897 1
B B6 8 0.1132 0.0520 0.2885 1
H H7 8 0.0341 0.1430 0.5802 1
H H8 8 0.0518 0.4262 0.0909 1
H H9 8 0.0881 0.4794 0.9568 1
H H10 8 0.1229 0.2154 0.0494 1
H H11 8 0.1295 0.0360 0.5171 1
H H12 8 0.1913 0.4506 0.0566 1
H H13 8 0.2322 0.0685 0.7680 1
H H14 8 0.2496 0.3208 0.3862 1
O O15 8 0.0037 0.1452 0.6374 1
O O16 8 0.0039 0.4327 0.1335 1
O O17 8 0.1200 0.1360 0.4935 1
O O18 8 0.1271 0.4082 0.0097 1
O O19 8 0.1345 0.1347 0.0977 1
O O20 8 0.2040 0.3299 0.3143 1
O O21 8 0.2081 0.0285 0.8238 1
] | 2.398 | 0.258 | 0.496 | 0.1876 |
MP | KMo2P3O13 | data_[K4Mo8P12O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.9336]
_cell_length_b [14.3651]
_cell_length_c [9.0255]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.3096]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KMo2P3O13]
_chemical_formula_sum '[K4 Mo8 P12 O52]'
_cell_volume [1142.3091]
_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 0.2500 0.2500 0.0000 1
Mo Mo1 8 0.2440 0.0827 0.6682 1
P P2 8 0.0554 0.2948 0.4371 1
P P3 4 0.0000 0.0117 0.7500 1
O O4 8 0.0537 0.0501 0.4176 1
O O5 8 0.0886 0.3415 0.1004 1
O O6 8 0.1216 0.2254 0.5921 1
O O7 8 0.1317 0.0751 0.7889 1
O O8 8 0.1701 0.3684 0.4661 1
O O9 8 0.1728 0.4759 0.7699 1
O O10 4 0.0000 0.2394 0.2500 1
] | 2.678 | 0.004 | 0.5215 | 0.0073 |
MP | Cu(IO3)2 | data_[Cu2I4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.1045]
_cell_length_b [6.3441]
_cell_length_c [8.3655]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.2934]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Cu(IO3)2]
_chemical_formula_sum '[Cu2 I4 O12]'
_cell_volume [270.6905]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.5000 0.0000 0.5000 1
I I1 2 0.0387 0.7500 0.2420 1
I I2 2 0.4667 0.7500 0.8417 1
O O3 4 0.2529 0.5340 0.9008 1
O O4 4 0.2638 0.5300 0.3092 1
O O5 2 0.1906 0.2500 0.5998 1
O O6 2 0.3655 0.7500 0.6169 1
] | 0.5 | 0.0 | 0.205 | 0.0 |
MP | Ca2Fe2O5 | data_[Ca8Fe8O20]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.8727]
_cell_length_b [14.8353]
_cell_length_c [5.5649]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.0646]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2Fe2O5]
_chemical_formula_sum '[Ca8 Fe8 O20]'
_cell_volume [467.0194]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.2219 0.8565 0.9464 1
Fe Fe1 4 0.1909 0.5000 0.5158 1
Fe Fe2 4 0.2500 0.2500 0.5000 1
O O3 8 0.1831 0.1096 0.4626 1
O O4 4 0.0000 0.2599 0.0000 1
O O5 4 0.0000 0.2683 0.5000 1
O O6 4 0.1574 0.5000 0.8389 1
] | 0.475 | 0.057 | 0.1982 | 0.0602 |
MP | LiTa2CuO6 | data_[Li3Ta6Cu3O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ta 1.5000 1.4500 0.8200
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [5.2461]
_cell_length_b [5.2461]
_cell_length_c [14.0548]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [LiTa2CuO6]
_chemical_formula_sum '[Li3 Ta6 Cu3 O18]'
_cell_volume [334.9820]
_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
[
Li Li0 3 0.0000 0.0000 0.5000 1
Ta Ta1 6 0.0000 0.0000 0.2486 1
Cu Cu2 3 0.0000 0.0000 0.0000 1
O O3 9 0.0000 0.3871 0.0000 1
O O4 9 0.0000 0.6195 0.5000 1
] | 0.974 | 0.066 | 0.3101 | 0.0675 |
MP | HgC4N6(ClO2)2 | data_[Hg2C8N12Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.9273]
_cell_length_b [16.5836]
_cell_length_c [11.9384]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5747]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [HgC4N6(ClO2)2]
_chemical_formula_sum '[Hg2 C8 N12 Cl4 O8]'
_cell_volume [924.7035]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 2 0.0000 0.0000 0.0000 1
C C1 4 0.1380 0.2431 0.4801 1
C C2 4 0.2733 0.6134 0.3022 1
N N3 4 0.1237 0.6468 0.2120 1
N N4 4 0.1685 0.1577 0.3234 1
N N5 4 0.2536 0.2054 0.4185 1
Cl Cl6 4 0.1432 0.5631 0.6812 1
O O7 4 0.0729 0.2174 0.0498 1
O O8 4 0.4425 0.5848 0.3865 1
] | 0.976 | 0.439 | 0.3105 | 0.2713 |
MP | Li2V2S5 | data_[Li8V8S20]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.0193]
_cell_length_b [6.2314]
_cell_length_c [11.6048]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.7788]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2V2S5]
_chemical_formula_sum '[Li8 V8 S20]'
_cell_volume [657.8270]
_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 0.1915 0.3739 0.3196 1
V V1 8 0.0910 0.1490 0.9475 1
S S2 8 0.0847 0.1076 0.1421 1
S S3 8 0.2034 0.4976 0.0326 1
S S4 4 0.0000 0.3379 0.7500 1
] | 0.141 | 0.098 | 0.0835 | 0.0914 |
MP | Tl2Pt2O7 | data_[Tl16Pt16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.3357]
_cell_length_b [10.3357]
_cell_length_c [10.3357]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Tl2Pt2O7]
_chemical_formula_sum '[Tl16 Pt16 O56]'
_cell_volume [1104.1299]
_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
[
Tl Tl0 16 0.1250 0.1250 0.1250 1
Pt Pt1 16 0.1250 0.1250 0.6250 1
O O2 48 0.0000 0.0000 0.2906 1
O O3 8 0.0000 0.0000 0.0000 1
] | 0.696 | 0.0 | 0.2534 | 0.0 |
MP | K3Ca(PO4)2 | data_[K6Ca2P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ca 1.0000 1.8000 1.1400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.1070]
_cell_length_b [5.7646]
_cell_length_c [7.5395]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.7510]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K3Ca(PO4)2]
_chemical_formula_sum '[K6 Ca2 P4 O16]'
_cell_volume [438.3297]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.1679 0.5000 0.7002 1
K K1 2 0.0000 0.0000 0.0000 1
Ca Ca2 2 0.0000 0.0000 0.5000 1
P P3 4 0.1585 0.5000 0.2499 1
O O4 8 0.0958 0.2797 0.3277 1
O O5 4 0.1381 0.5000 0.0435 1
O O6 4 0.1887 0.0000 0.7051 1
] | 0.02 | 0.0 | 0.0183 | 0.0 |
MP | Bi26Mo10O69 | data_[Bi26Mo10O69]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.9200]
_cell_length_b [11.9069]
_cell_length_c [25.5111]
_cell_angle_alpha [77.7954]
_cell_angle_beta [89.6114]
_cell_angle_gamma [89.9907]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Bi26Mo10O69]
_chemical_formula_sum '[Bi26 Mo10 O69]'
_cell_volume [1757.5758]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 2 0.0022 0.8578 0.1837 1
Bi Bi1 2 0.0056 0.1413 0.3247 1
Bi Bi2 2 0.0057 0.7675 0.3469 1
Bi Bi3 2 0.0144 0.2304 0.1624 1
Bi Bi4 2 0.0782 0.4629 0.8229 1
Bi Bi5 2 0.0914 0.5417 0.6730 1
Bi Bi6 2 0.4101 0.6553 0.2588 1
Bi Bi7 2 0.4168 0.3407 0.2521 1
Bi Bi8 2 0.4791 0.5824 0.9044 1
Bi Bi9 2 0.4821 0.2598 0.8941 1
Bi Bi10 2 0.4904 0.7324 0.5958 1
Bi Bi11 2 0.4970 0.4290 0.5920 1
Bi Bi12 1 0.0000 0.0000 0.0000 1
Bi Bi13 1 0.0000 0.0000 0.5000 1
Mo Mo14 2 0.0062 0.6577 0.5133 1
Mo Mo15 2 0.0092 0.6742 0.0121 1
Mo Mo16 2 0.4941 0.9230 0.4261 1
Mo Mo17 2 0.4941 0.9283 0.9219 1
Mo Mo18 2 0.4962 0.0028 0.2483 1
O O19 2 0.0315 0.2874 0.5586 1
O O20 2 0.0464 0.8050 0.5297 1
O O21 2 0.0613 0.7003 0.9414 1
O O22 2 0.0996 0.7625 0.2611 1
O O23 2 0.1015 0.1959 0.9671 1
O O24 2 0.1017 0.2363 0.2442 1
O O25 2 0.2049 0.4312 0.9718 1
O O26 2 0.2160 0.4997 0.2518 1
O O27 2 0.2166 0.9951 0.4232 1
O O28 2 0.2181 0.2766 0.8322 1
O O29 2 0.2197 0.0158 0.0738 1
O O30 2 0.2277 0.7256 0.6653 1
O O31 2 0.2359 0.6382 0.8396 1
O O32 2 0.2404 0.3632 0.6546 1
O O33 2 0.2412 0.3800 0.4411 1
O O34 2 0.2489 0.6315 0.3472 1
O O35 2 0.2569 0.6248 0.0511 1
O O36 2 0.2584 0.3680 0.1558 1
O O37 2 0.2682 0.5009 0.7491 1
O O38 2 0.2689 0.2619 0.3363 1
O O39 2 0.2745 0.7362 0.1690 1
O O40 2 0.2858 0.6160 0.5440 1
O O41 2 0.2923 0.9763 0.6042 1
O O42 2 0.3083 0.0192 0.1920 1
O O43 2 0.3235 0.0380 0.8830 1
O O44 2 0.3235 0.1220 0.7490 1
O O45 2 0.3252 0.8721 0.7579 1
O O46 2 0.3278 0.9870 0.3078 1
O O47 2 0.3483 0.8995 0.9863 1
O O48 2 0.4193 0.1173 0.5057 1
O O49 2 0.4243 0.4396 0.8647 1
O O50 2 0.4563 0.5554 0.6427 1
O O51 2 0.4821 0.7970 0.3985 1
O O52 2 0.4991 0.2004 0.1029 1
O O53 1 0.0000 0.5000 0.5000 1
] | 2.033 | 0.026 | 0.4588 | 0.0325 |
MP | Ca3UN4 | data_[Ca12U4N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
U 1.3800 1.7500 0.9913
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Fmm2]
_cell_length_a [6.9221]
_cell_length_b [9.9952]
_cell_length_c [6.9218]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [42]
_chemical_formula_structural [Ca3UN4]
_chemical_formula_sum '[Ca12 U4 N16]'
_cell_volume [478.9053]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.2500 0.2500 0.2517 1
Ca Ca1 4 0.0000 0.0000 0.5013 1
U U2 4 0.0000 0.0000 0.9995 1
N N3 8 0.0000 0.2022 0.0019 1
N N4 8 0.2424 0.0000 0.7581 1
] | 1.369 | 0.0 | 0.375 | 0.0 |
MP | CsTm2Cu3Se5 | data_[Cs4Tm8Cu12Se20]
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
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.1159]
_cell_length_b [14.6809]
_cell_length_c [17.2435]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CsTm2Cu3Se5]
_chemical_formula_sum '[Cs4 Tm8 Cu12 Se20]'
_cell_volume [1041.9344]
_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 0.0611 0.7500 1
Tm Tm1 8 0.0000 0.1924 0.0916 1
Cu Cu2 8 0.0000 0.4171 0.0330 1
Cu Cu3 4 0.0000 0.3442 0.7500 1
Se Se4 8 0.0000 0.1697 0.5698 1
Se Se5 8 0.0000 0.4372 0.6122 1
Se Se6 4 0.0000 0.2381 0.2500 1
] | 1.247 | 0.0 | 0.3565 | 0.0 |
MP | Ba2ErSbO6 | data_[Ba8Er4Sb4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Er 1.2400 1.7500 1.0300
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.4853]
_cell_length_b [8.4853]
_cell_length_c [8.4853]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2ErSbO6]
_chemical_formula_sum '[Ba8 Er4 Sb4 O24]'
_cell_volume [610.9439]
_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 0.2500 0.2500 0.2500 1
Er Er1 4 0.0000 0.0000 0.0000 1
Sb Sb2 4 0.0000 0.0000 0.5000 1
O O3 24 0.0000 0.0000 0.2620 1
] | 3.378 | 0.0 | 0.5766 | 0.0 |
MP | PrP3(HO2)6 | data_[Pr1P3H6O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-6]
_cell_length_a [6.8743]
_cell_length_b [6.8743]
_cell_length_c [6.1252]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [174]
_chemical_formula_structural [PrP3(HO2)6]
_chemical_formula_sum '[Pr1 P3 H6 O12]'
_cell_volume [250.6704]
_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
[
Pr Pr0 1 0.0000 0.0000 0.0000 1
P P1 3 0.3885 0.2705 0.5000 1
H H2 6 0.0570 0.4894 0.1259 1
O O3 6 0.2710 0.2494 0.2881 1
O O4 3 0.0613 0.4044 0.0000 1
O O5 3 0.4848 0.0987 0.5000 1
] | 5.193 | 0.047 | 0.6826 | 0.0518 |
MP | Li2Ti2VO6 | data_[Li6Ti6V3O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
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 [6.7101]
_cell_length_b [6.7663]
_cell_length_c [8.5222]
_cell_angle_alpha [71.0613]
_cell_angle_beta [70.7577]
_cell_angle_gamma [83.0661]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2Ti2VO6]
_chemical_formula_sum '[Li6 Ti6 V3 O18]'
_cell_volume [345.4955]
_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
[
Li Li0 2 0.0031 0.6639 0.8344 1
Li Li1 2 0.3272 0.6719 0.5036 1
Li Li2 2 0.3282 0.0018 0.1704 1
Ti Ti3 2 0.3173 0.3359 0.3392 1
Ti Ti4 2 0.3191 0.0051 0.6728 1
Ti Ti5 2 0.3243 0.6676 0.0045 1
V V6 2 0.0068 0.3277 0.6659 1
V V7 1 0.0000 0.0000 0.0000 1
O O8 2 0.0178 0.9993 0.7527 1
O O9 2 0.0180 0.3454 0.4098 1
O O10 2 0.0289 0.6671 0.0757 1
O O11 2 0.3236 0.6503 0.2434 1
O O12 2 0.3367 0.9747 0.9112 1
O O13 2 0.3397 0.3175 0.5672 1
O O14 2 0.3453 0.6943 0.7530 1
O O15 2 0.3482 0.3516 0.0954 1
O O16 2 0.3525 0.0198 0.4207 1
] | 0.27 | 0.077 | 0.1343 | 0.076 |
MP | Li4MnCo2O7 | data_[Li16Mn4Co8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [29.9051]
_cell_length_b [2.8779]
_cell_length_c [5.8643]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.7580]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4MnCo2O7]
_chemical_formula_sum '[Li16 Mn4 Co8 O28]'
_cell_volume [502.1527]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0059 0.0000 0.4978 1
Li Li1 2 0.0716 0.5000 0.7930 1
Li Li2 2 0.0716 0.5000 0.2796 1
Li Li3 2 0.1400 0.0000 0.0746 1
Li Li4 2 0.2116 0.5000 0.3600 1
Li Li5 2 0.2835 0.0000 0.6419 1
Li Li6 2 0.3564 0.5000 0.9287 1
Li Li7 2 0.4314 0.0000 0.2166 1
Mn Mn8 2 0.0044 0.0000 0.0069 1
Mn Mn9 2 0.3569 0.5000 0.4282 1
Co Co10 2 0.1344 0.0000 0.5601 1
Co Co11 2 0.2128 0.5000 0.8445 1
Co Co12 2 0.2820 0.0000 0.1404 1
Co Co13 2 0.4314 0.0000 0.7170 1
O O14 2 0.0007 0.5000 0.7773 1
O O15 2 0.0652 0.0000 0.0337 1
O O16 2 0.0745 0.0000 0.5399 1
O O17 2 0.1428 0.5000 0.3455 1
O O18 2 0.1440 0.5000 0.7965 1
O O19 2 0.2145 0.0000 0.6253 1
O O20 2 0.2146 0.0000 0.0891 1
O O21 2 0.2849 0.5000 0.9050 1
O O22 2 0.2862 0.5000 0.3819 1
O O23 2 0.3577 0.0000 0.2007 1
O O24 2 0.3587 0.0000 0.6576 1
O O25 2 0.4296 0.5000 0.4942 1
O O26 2 0.4332 0.5000 0.9403 1
O O27 2 0.4996 0.0000 0.2235 1
] | 0.027 | 0.116 | 0.0232 | 0.104 |
MP | AlInN2 | data_[Al16In16N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
In 1.7800 1.5500 0.9400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.5008]
_cell_length_b [11.0274]
_cell_length_c [14.0118]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [AlInN2]
_chemical_formula_sum '[Al16 In16 N32]'
_cell_volume [849.9452]
_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
[
Al Al0 8 0.1687 0.0233 0.3123 1
Al Al1 8 0.2148 0.7153 0.9380 1
In In2 8 0.2147 0.7397 0.6905 1
In In3 8 0.2172 0.5338 0.5592 1
N N4 8 0.1305 0.2238 0.5485 1
N N5 8 0.1581 0.0286 0.7035 1
N N6 8 0.1645 0.1975 0.3278 1
N N7 8 0.1927 0.0508 0.9226 1
] | 1.256 | 0.154 | 0.3579 | 0.1286 |
MP | HoCuO2 | data_[Ho2Cu2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.5324]
_cell_length_b [3.5324]
_cell_length_c [11.5014]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [HoCuO2]
_chemical_formula_sum '[Ho2 Cu2 O4]'
_cell_volume [124.2882]
_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
[
Ho Ho0 2 0.0000 0.0000 0.0000 1
Cu Cu1 2 0.3333 0.6667 0.2500 1
O O2 4 0.3333 0.6667 0.0904 1
] | 2.534 | 0.003 | 0.5087 | 0.0058 |
MP | LiNi4(PO4)3 | data_[Li4Ni16P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [6.6043]
_cell_length_b [6.6043]
_cell_length_c [18.4222]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [LiNi4(PO4)3]
_chemical_formula_sum '[Li4 Ni16 P12 O48]'
_cell_volume [803.5102]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.0000 1
Ni Ni1 8 0.0000 0.0000 0.2722 1
Ni Ni2 8 0.2452 0.2500 0.6250 1
P P3 8 0.1475 0.7500 0.1250 1
P P4 4 0.0000 0.0000 0.5000 1
O O5 16 0.0015 0.2155 0.1915 1
O O6 16 0.0509 0.1959 0.5434 1
O O7 16 0.0579 0.2325 0.3543 1
] | 3.695 | 0.027 | 0.5984 | 0.0335 |
MP | Li3MnF7 | data_[Li6Mn2F14]
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 [5.2812]
_cell_length_b [7.0365]
_cell_length_c [8.0207]
_cell_angle_alpha [71.3033]
_cell_angle_beta [75.8183]
_cell_angle_gamma [83.9253]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3MnF7]
_chemical_formula_sum '[Li6 Mn2 F14]'
_cell_volume [273.6044]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.1318 0.0064 0.2498 1
Li Li1 1 0.2016 0.4355 0.3223 1
Li Li2 1 0.2913 0.7146 0.5691 1
Li Li3 1 0.6582 0.2392 0.1038 1
Li Li4 1 0.7997 0.5445 0.6815 1
Li Li5 1 0.8630 0.9925 0.7196 1
Mn Mn6 1 0.2828 0.2845 0.7927 1
Mn Mn7 1 0.7090 0.7135 0.2011 1
F F8 1 0.0443 0.6352 0.1305 1
F F9 1 0.1453 0.1773 0.3667 1
F F10 1 0.1616 0.0539 0.7929 1
F F11 1 0.1969 0.4291 0.5739 1
F F12 1 0.3570 0.1750 0.0186 1
F F13 1 0.3641 0.7814 0.3037 1
F F14 1 0.4157 0.5270 0.7813 1
F F15 1 0.5851 0.4736 0.2016 1
F F16 1 0.6117 0.2171 0.6859 1
F F17 1 0.6710 0.8336 0.9730 1
F F18 1 0.7409 0.5970 0.4372 1
F F19 1 0.8050 0.9626 0.2065 1
F F20 1 0.9414 0.3556 0.8964 1
F F21 1 0.9504 0.7835 0.6316 1
] | 1.411 | 0.064 | 0.3811 | 0.0659 |
MP | CsMo2P3O13 | data_[Cs4Mo8P12O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.5018]
_cell_length_b [19.8943]
_cell_length_c [10.0453]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9731]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [CsMo2P3O13]
_chemical_formula_sum '[Cs4 Mo8 P12 O52]'
_cell_volume [1242.7514]
_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 2 0.2669 0.5863 0.9959 1
Cs Cs1 2 0.2853 0.7552 0.3663 1
Mo Mo2 2 0.0600 0.2086 0.3691 1
Mo Mo3 2 0.1422 0.9276 0.0531 1
Mo Mo4 2 0.3551 0.2543 0.9300 1
Mo Mo5 2 0.4389 0.9667 0.6110 1
P P6 2 0.0149 0.5006 0.2987 1
P P7 2 0.0988 0.7679 0.9678 1
P P8 2 0.2362 0.1231 0.6915 1
P P9 2 0.2603 0.0546 0.2930 1
P P10 2 0.4024 0.4113 0.0433 1
P P11 2 0.4900 0.6762 0.7215 1
O O12 2 0.0221 0.0818 0.6934 1
O O13 2 0.0389 0.9832 0.8553 1
O O14 2 0.0420 0.7232 0.8378 1
O O15 2 0.0489 0.2476 0.9425 1
O O16 2 0.0575 0.2898 0.4219 1
O O17 2 0.0845 0.8426 0.9271 1
O O18 2 0.0946 0.1050 0.3129 1
O O19 2 0.1257 0.9664 0.6230 1
O O20 2 0.1601 0.1747 0.5751 1
O O21 2 0.1758 0.4339 0.9554 1
O O22 2 0.1784 0.0214 0.1495 1
O O23 2 0.2176 0.8828 0.2042 1
O O24 2 0.2515 0.6840 0.6397 1
O O25 2 0.2524 0.4929 0.3809 1
O O26 2 0.2897 0.2986 0.7784 1
O O27 2 0.3122 0.1592 0.8331 1
O O28 2 0.3253 0.7461 0.0602 1
O O29 2 0.3356 0.0044 0.4105 1
O O30 2 0.3778 0.2120 0.3619 1
O O31 2 0.4075 0.0744 0.6736 1
O O32 2 0.4188 0.3344 0.0649 1
O O33 2 0.4325 0.8856 0.5560 1
O O34 2 0.4444 0.9388 0.0358 1
O O35 2 0.4527 0.1947 0.1253 1
O O36 2 0.4532 0.4477 0.1840 1
O O37 2 0.4731 0.0963 0.2881 1
] | 2.273 | 0.0 | 0.4838 | 0.0 |
MP | Li3MnF6 | data_[Li6Mn2F12]
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 [P2_1/c]
_cell_length_a [5.1200]
_cell_length_b [5.2143]
_cell_length_c [9.1662]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.8202]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li3MnF6]
_chemical_formula_sum '[Li6 Mn2 F12]'
_cell_volume [207.9339]
_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 0.2680 0.5374 0.2502 1
Li Li1 2 0.5000 0.0000 0.5000 1
Mn Mn2 2 0.0000 0.0000 0.0000 1
F F3 4 0.0799 0.6869 0.9271 1
F F4 4 0.2475 0.1668 0.9297 1
F F5 4 0.3810 0.5949 0.7498 1
] | 1.907 | 0.029 | 0.4447 | 0.0354 |
MP | SrGeO4 | data_[Sr4Ge4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [7.1586]
_cell_length_b [7.1586]
_cell_length_c [6.9900]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [SrGeO4]
_chemical_formula_sum '[Sr4 Ge4 O16]'
_cell_volume [358.2068]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.5000 1
Ge Ge1 4 0.0000 0.0000 0.0000 1
O O2 16 0.0947 0.1607 0.8313 1
] | 0.672 | 0.281 | 0.2479 | 0.1993 |
MP | Mg2BO3F | data_[Mg8B4O12F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.4412]
_cell_length_b [3.1388]
_cell_length_c [9.5043]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Mg2BO3F]
_chemical_formula_sum '[Mg8 B4 O12 F4]'
_cell_volume [281.6514]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.1005 0.2500 0.3191 1
Mg Mg1 4 0.1356 0.2500 0.9304 1
B B2 4 0.1734 0.2500 0.6307 1
O O3 4 0.0295 0.2500 0.6438 1
O O4 4 0.2379 0.2500 0.4979 1
O O5 4 0.2426 0.7500 0.2518 1
F F6 4 0.0072 0.2500 0.1096 1
] | 4.451 | 0.002 | 0.6441 | 0.0042 |
MP | Pr3Cu3Sb4 | data_[Pr12Cu12Sb16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Cu 1.9000 1.3500 0.8200
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [9.8102]
_cell_length_b [9.8102]
_cell_length_c [9.8102]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [Pr3Cu3Sb4]
_chemical_formula_sum '[Pr12 Cu12 Sb16]'
_cell_volume [944.1327]
_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 12 0.0000 0.2500 0.8750 1
Cu Cu1 12 0.0000 0.2500 0.3750 1
Sb Sb2 16 0.0798 0.4202 0.5798 1
] | 0.179 | 0.0 | 0.0997 | 0.0 |
MP | Bi6Te10Pb | data_[Bi18Te30Pb3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Te 2.1000 1.4000 1.2933
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.5094]
_cell_length_b [4.5094]
_cell_length_c [102.7627]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Bi6Te10Pb]
_chemical_formula_sum '[Bi18 Te30 Pb3]'
_cell_volume [1809.6950]
_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
[
Bi Bi0 6 0.0000 0.0000 0.2354 1
Bi Bi1 6 0.0000 0.0000 0.2946 1
Bi Bi2 6 0.0000 0.0000 0.4702 1
Te Te3 6 0.0000 0.0000 0.0546 1
Te Te4 6 0.0000 0.0000 0.1174 1
Te Te5 6 0.0000 0.0000 0.1801 1
Te Te6 6 0.0000 0.0000 0.3525 1
Te Te7 6 0.0000 0.0000 0.4150 1
Pb Pb8 3 0.0000 0.0000 0.0000 1
] | 0.32 | 0.007 | 0.1514 | 0.0115 |
MP | Bi32P10Pb3O76 | data_[Bi64P20Pb6O152]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
P 2.1900 1.0000 0.5500
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [19.8066]
_cell_length_b [11.5876]
_cell_length_c [16.5469]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.2592]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Bi32P10Pb3O76]
_chemical_formula_sum '[Bi64 P20 Pb6 O152]'
_cell_volume [3724.5935]
_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
[
Bi Bi0 4 0.0432 0.1455 0.3982 1
Bi Bi1 4 0.0472 0.6783 0.7888 1
Bi Bi2 4 0.0533 0.4764 0.4030 1
Bi Bi3 4 0.0613 0.3647 0.7972 1
Bi Bi4 4 0.1074 0.1860 0.1873 1
Bi Bi5 4 0.1199 0.8289 0.1943 1
Bi Bi6 4 0.1207 0.9566 0.6072 1
Bi Bi7 4 0.1250 0.6401 0.5932 1
Bi Bi8 4 0.1596 0.4909 0.9727 1
Bi Bi9 4 0.1622 0.1655 0.9974 1
Bi Bi10 4 0.2001 0.3048 0.3901 1
Bi Bi11 4 0.2098 0.9717 0.4024 1
Bi Bi12 4 0.2217 0.1623 0.7935 1
Bi Bi13 4 0.2314 0.6272 0.3992 1
Bi Bi14 4 0.2344 0.8337 0.8266 1
Bi Bi15 2 0.0000 0.6525 0.0000 1
Bi Bi16 2 0.0000 0.9878 0.0000 1
P P17 4 0.0506 0.0296 0.8004 1
P P18 4 0.0556 0.8052 0.4001 1
P P19 4 0.1206 0.3024 0.5849 1
P P20 4 0.1609 0.8143 0.0073 1
P P21 4 0.2173 0.5219 0.7915 1
Pb Pb22 4 0.1137 0.5056 0.1915 1
Pb Pb23 2 0.0000 0.3319 0.0000 1
O O24 4 0.0023 0.9710 0.8530 1
O O25 4 0.0023 0.5244 0.2790 1
O O26 4 0.0049 0.1198 0.7412 1
O O27 4 0.0209 0.7686 0.6113 1
O O28 4 0.0347 0.3256 0.1605 1
O O29 4 0.0404 0.6987 0.1499 1
O O30 4 0.0482 0.3334 0.6019 1
O O31 4 0.0680 0.1347 0.0421 1
O O32 4 0.0698 0.5273 0.8701 1
O O33 4 0.0700 0.9238 0.4452 1
O O34 4 0.0750 0.5157 0.0401 1
O O35 4 0.0754 0.8150 0.3137 1
O O36 4 0.0787 0.3102 0.3591 1
O O37 4 0.0840 0.9412 0.7505 1
O O38 4 0.1032 0.7099 0.4508 1
O O39 4 0.1072 0.1017 0.8574 1
O O40 4 0.1105 0.7389 0.9444 1
O O41 4 0.1127 0.3217 0.9346 1
O O42 4 0.1139 0.1869 0.5321 1
O O43 4 0.1279 0.9306 0.0248 1
O O44 4 0.1394 0.1121 0.3620 1
O O45 4 0.1470 0.4011 0.5334 1
O O46 4 0.1532 0.5706 0.7282 1
O O47 4 0.1536 0.4968 0.3666 1
O O48 4 0.1633 0.2864 0.1029 1
O O49 4 0.1721 0.7974 0.6415 1
O O50 4 0.1743 0.2828 0.6639 1
O O51 4 0.1773 0.7477 0.0919 1
O O52 4 0.1866 0.6968 0.2584 1
O O53 4 0.1891 0.3051 0.2591 1
O O54 4 0.1938 0.4138 0.8340 1
O O55 4 0.2083 0.9759 0.5370 1
O O56 4 0.2096 0.0419 0.6879 1
O O57 4 0.2221 0.9946 0.2527 1
O O58 4 0.2252 0.6174 0.5635 1
O O59 4 0.2274 0.5085 0.1409 1
O O60 4 0.2291 0.8325 0.9745 1
O O61 4 0.2393 0.6160 0.8590 1
] | 2.299 | 0.013 | 0.4864 | 0.0188 |
MP | Fe5(OF4)2 | data_[Fe10O4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.7890]
_cell_length_b [16.1478]
_cell_length_c [4.7895]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7080]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Fe5(OF4)2]
_chemical_formula_sum '[Fe10 O4 F16]'
_cell_volume [370.3518]
_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
[
Fe Fe0 2 0.0114 0.4049 0.9956 1
Fe Fe1 2 0.5029 0.0993 0.5041 1
Fe Fe2 2 0.5113 0.2941 0.5038 1
Fe Fe3 2 0.9736 0.2012 0.9722 1
Fe Fe4 1 0.0425 0.0000 0.0442 1
Fe Fe5 1 0.4746 0.5000 0.5277 1
O O6 2 0.6812 0.1867 0.6797 1
O O7 1 0.2030 0.5000 0.7916 1
O O8 1 0.3197 0.0000 0.3210 1
F F9 2 0.1985 0.0895 0.8057 1
F F10 2 0.2035 0.2990 0.7971 1
F F11 2 0.2853 0.1867 0.2843 1
F F12 2 0.3123 0.4005 0.3095 1
F F13 2 0.6962 0.4028 0.6943 1
F F14 2 0.8040 0.3019 0.1958 1
F F15 2 0.8046 0.0897 0.1993 1
F F16 1 0.7111 0.0000 0.7128 1
F F17 1 0.7790 0.5000 0.2199 1
] | 0.564 | 0.086 | 0.2218 | 0.0827 |
MP | SrReN2 | data_[Sr8Re8N16]
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
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [5.1380]
_cell_length_b [12.8636]
_cell_length_c [7.4101]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [SrReN2]
_chemical_formula_sum '[Sr8 Re8 N16]'
_cell_volume [489.7514]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.0000 0.1652 0.5888 1
Re Re1 8 0.0000 0.0702 0.1565 1
N N2 8 0.0000 0.0899 0.9042 1
N N3 8 0.2500 0.1730 0.2500 1
] | 0.387 | 0.076 | 0.1727 | 0.0752 |
MP | Sm2Se5O13 | data_[Sm8Se20O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.3583]
_cell_length_b [10.4804]
_cell_length_c [13.1142]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.8991]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sm2Se5O13]
_chemical_formula_sum '[Sm8 Se20 O52]'
_cell_volume [1320.9249]
_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 0.0625 0.1804 0.9162 1
Sm Sm1 4 0.1762 0.7456 0.9083 1
Se Se2 4 0.0985 0.0791 0.2256 1
Se Se3 4 0.1515 0.0710 0.6787 1
Se Se4 4 0.3409 0.7318 0.6925 1
Se Se5 4 0.3529 0.0755 0.5361 1
Se Se6 4 0.4056 0.0165 0.0971 1
O O7 4 0.0197 0.5567 0.4100 1
O O8 4 0.0204 0.6664 0.2358 1
O O9 4 0.0521 0.1875 0.5899 1
O O10 4 0.0846 0.5765 0.7674 1
O O11 4 0.1726 0.7359 0.5952 1
O O12 4 0.2038 0.1332 0.4415 1
O O13 4 0.2039 0.1329 0.8060 1
O O14 4 0.2738 0.1213 0.0550 1
O O15 4 0.3237 0.0957 0.6658 1
O O16 4 0.3272 0.7313 0.3122 1
O O17 4 0.3341 0.5838 0.0122 1
O O18 4 0.3612 0.5580 0.7118 1
O O19 4 0.3627 0.6080 0.5080 1
] | 3.644 | 0.0 | 0.595 | 0.0 |
MP | Zr6O11 | data_[Zr6O11]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.6339]
_cell_length_b [3.6371]
_cell_length_c [15.7784]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Zr6O11]
_chemical_formula_sum '[Zr6 O11]'
_cell_volume [208.5368]
_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
[
Zr Zr0 1 0.0000 0.5000 0.0757 1
Zr Zr1 1 0.0000 0.5000 0.4109 1
Zr Zr2 1 0.0000 0.5000 0.7455 1
Zr Zr3 1 0.5000 0.0000 0.2431 1
Zr Zr4 1 0.5000 0.0000 0.5787 1
Zr Zr5 1 0.5000 0.0000 0.9110 1
O O6 1 0.0000 0.0000 0.1380 1
O O7 1 0.0000 0.0000 0.3083 1
O O8 1 0.0000 0.0000 0.4770 1
O O9 1 0.0000 0.0000 0.6447 1
O O10 1 0.0000 0.0000 0.8125 1
O O11 1 0.5000 0.5000 0.0089 1
O O12 1 0.5000 0.5000 0.1774 1
O O13 1 0.5000 0.5000 0.3446 1
O O14 1 0.5000 0.5000 0.5113 1
O O15 1 0.5000 0.5000 0.6782 1
O O16 1 0.5000 0.5000 0.8445 1
] | 0.371 | 0.084 | 0.1678 | 0.0813 |
MP | Li4P5HO15 | data_[Li8P10H2O30]
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
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7235]
_cell_length_b [7.3479]
_cell_length_c [11.5445]
_cell_angle_alpha [72.6988]
_cell_angle_beta [83.2955]
_cell_angle_gamma [85.4015]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li4P5HO15]
_chemical_formula_sum '[Li8 P10 H2 O30]'
_cell_volume [540.1832]
_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 0.2791 0.2876 0.9881 1
Li Li1 2 0.3134 0.3112 0.7363 1
Li Li2 2 0.3852 0.3612 0.4449 1
Li Li3 2 0.4249 0.3965 0.1761 1
P P4 2 0.0725 0.6562 0.8302 1
P P5 2 0.1440 0.7214 0.5630 1
P P6 2 0.2006 0.7596 0.2272 1
P P7 2 0.2909 0.8758 0.9518 1
P P8 2 0.3904 0.9751 0.3593 1
H H9 2 0.0421 0.2969 0.5769 1
O O10 2 0.0054 0.2837 0.7066 1
O O11 2 0.0564 0.3098 0.4826 1
O O12 2 0.0746 0.7722 0.6854 1
O O13 2 0.1196 0.8306 0.8786 1
O O14 2 0.1378 0.3945 0.1201 1
O O15 2 0.1682 0.8365 0.0858 1
O O16 2 0.2184 0.9209 0.4757 1
O O17 2 0.2400 0.5048 0.8439 1
O O18 2 0.2711 0.9515 0.2505 1
O O19 2 0.3045 0.5654 0.5716 1
O O20 2 0.3204 0.0858 0.9038 1
O O21 2 0.3662 0.6067 0.2544 1
O O22 2 0.4210 0.1832 0.3331 1
O O23 2 0.4362 0.1680 0.6162 1
O O24 2 0.4626 0.7317 0.9531 1
] | 5.935 | 0.003 | 0.7163 | 0.0058 |
MP | Cs2As2Pt | data_[Cs8As8Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
As 2.1800 1.1500 0.6600
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [7.1606]
_cell_length_b [15.0293]
_cell_length_c [6.6666]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Cs2As2Pt]
_chemical_formula_sum '[Cs8 As8 Pt4]'
_cell_volume [717.4487]
_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 0.2064 0.7500 1
Cs Cs1 4 0.0000 0.4151 0.2500 1
As As2 8 0.1716 0.9024 0.7500 1
Pt Pt3 4 0.0000 0.0000 0.0000 1
] | 0.956 | 0.0 | 0.3068 | 0.0 |
MP | Li4Nb2Fe3Sn3O16 | data_[Li8Nb4Fe6Sn6O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
Fe 1.8300 1.4000 0.8525
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.8040]
_cell_length_b [6.1935]
_cell_length_c [9.9715]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1073]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Nb2Fe3Sn3O16]
_chemical_formula_sum '[Li8 Nb4 Fe6 Sn6 O32]'
_cell_volume [667.2470]
_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 0.0049 0.0000 0.5032 1
Li Li1 2 0.0067 0.0000 0.0151 1
Li Li2 2 0.1705 0.5000 0.5949 1
Li Li3 2 0.3277 0.0000 0.0981 1
Nb Nb4 2 0.1481 0.5000 0.0227 1
Nb Nb5 2 0.3241 0.0000 0.5030 1
Fe Fe6 4 0.0836 0.2560 0.2865 1
Fe Fe7 2 0.1716 0.0000 0.7879 1
Sn Sn8 4 0.4156 0.2472 0.7850 1
Sn Sn9 2 0.3287 0.5000 0.2851 1
O O10 4 0.0828 0.2568 0.9093 1
O O11 4 0.2444 0.2851 0.1462 1
O O12 4 0.2669 0.2221 0.6520 1
O O13 4 0.4089 0.2482 0.4126 1
O O14 2 0.0034 0.0000 0.6884 1
O O15 2 0.0127 0.5000 0.1416 1
O O16 2 0.1663 0.5000 0.3901 1
O O17 2 0.1713 0.0000 0.4165 1
O O18 2 0.3369 0.0000 0.8975 1
O O19 2 0.3419 0.5000 0.9026 1
O O20 2 0.4869 0.0000 0.6609 1
O O21 2 0.4996 0.5000 0.2004 1
] | 1.619 | 0.02 | 0.4095 | 0.0264 |
MP | Sr2MgN2 | data_[Sr4Mg2N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mg 1.3100 1.5000 0.8600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.8628]
_cell_length_b [3.8628]
_cell_length_c [13.7512]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Sr2MgN2]
_chemical_formula_sum '[Sr4 Mg2 N4]'
_cell_volume [205.1903]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.3351 1
Mg Mg1 2 0.0000 0.0000 0.0000 1
N N2 4 0.0000 0.0000 0.1441 1
] | 0.12 | 0.121 | 0.074 | 0.1073 |
MP | Li2AlCoO4 | data_[Li4Al2Co2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [6.2408]
_cell_length_b [5.5030]
_cell_length_c [5.0033]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Li2AlCoO4]
_chemical_formula_sum '[Li4 Al2 Co2 O8]'
_cell_volume [171.8287]
_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 0.2493 0.3353 0.9927 1
Al Al1 2 0.0000 0.1575 0.4989 1
Co Co2 2 0.0000 0.8290 0.9945 1
O O3 4 0.2385 0.3128 0.3970 1
O O4 2 0.0000 0.1484 0.8552 1
O O5 2 0.0000 0.8547 0.3719 1
] | 1.794 | 0.084 | 0.4314 | 0.0813 |
MP | Gd2MgS4 | data_[Gd16Mg8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Mg 1.3100 1.5000 0.8600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [12.8180]
_cell_length_b [7.7091]
_cell_length_c [12.9316]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Gd2MgS4]
_chemical_formula_sum '[Gd16 Mg8 S32]'
_cell_volume [1277.8420]
_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
[
Gd Gd0 4 0.1086 0.8861 0.6853 1
Gd Gd1 4 0.1264 0.3845 0.3260 1
Gd Gd2 4 0.1349 0.6316 0.9934 1
Gd Gd3 4 0.1355 0.1307 0.9927 1
Mg Mg4 4 0.1115 0.3843 0.6924 1
Mg Mg5 4 0.1257 0.8803 0.3211 1
S S6 4 0.0113 0.8802 0.8783 1
S S7 4 0.0244 0.3753 0.8693 1
S S8 4 0.0287 0.3817 0.1307 1
S S9 4 0.0462 0.8763 0.1385 1
S S10 4 0.2101 0.8819 0.4994 1
S S11 4 0.2113 0.3817 0.5206 1
S S12 4 0.2321 0.1364 0.7728 1
S S13 4 0.2349 0.6379 0.7765 1
] | 1.779 | 0.13 | 0.4296 | 0.1133 |
MP | Ti2Cu3Te3O16 | data_[Ti4Cu6Te6O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.0672]
_cell_length_b [5.9626]
_cell_length_c [9.2784]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.5709]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ti2Cu3Te3O16]
_chemical_formula_sum '[Ti4 Cu6 Te6 O32]'
_cell_volume [611.0829]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.1876 0.5000 0.0098 1
Ti Ti1 2 0.3553 0.0000 0.4642 1
Cu Cu2 4 0.4203 0.2490 0.1982 1
Cu Cu3 2 0.3228 0.5000 0.7129 1
Te Te4 4 0.0742 0.2513 0.7138 1
Te Te5 2 0.1727 0.0000 0.2184 1
O O6 4 0.1126 0.2537 0.0947 1
O O7 4 0.2266 0.2838 0.8259 1
O O8 4 0.2469 0.2078 0.3627 1
O O9 4 0.4158 0.2522 0.6121 1
O O10 2 0.0126 0.0000 0.2936 1
O O11 2 0.0163 0.0000 0.8331 1
O O12 2 0.0180 0.5000 0.8412 1
O O13 2 0.1251 0.5000 0.5883 1
O O14 2 0.1412 0.0000 0.6021 1
O O15 2 0.3225 0.0000 0.1120 1
O O16 2 0.3374 0.5000 0.0891 1
O O17 2 0.4705 0.0000 0.3375 1
] | 0.059 | 0.106 | 0.0429 | 0.0971 |
MP | NbFe(PO4)2 | data_[Nb2Fe2P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.9992]
_cell_length_b [6.1677]
_cell_length_c [10.1528]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.7647]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NbFe(PO4)2]
_chemical_formula_sum '[Nb2 Fe2 P4 O16]'
_cell_volume [312.6841]
_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
[
Nb Nb0 2 0.4481 0.7500 0.2200 1
Fe Fe1 2 0.0444 0.7500 0.7220 1
P P2 2 0.1028 0.2500 0.5980 1
P P3 2 0.4236 0.2500 0.0941 1
O O4 4 0.2520 0.0567 0.6739 1
O O5 4 0.2964 0.0489 0.1667 1
O O6 2 0.1499 0.2500 0.4521 1
O O7 2 0.1995 0.7500 0.3775 1
O O8 2 0.2731 0.7500 0.8898 1
O O9 2 0.3210 0.2500 0.9482 1
] | 0.09 | 0.105 | 0.0594 | 0.0964 |
MP | Na2Al2As3 | data_[Na16Al16As24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.2222]
_cell_length_b [6.7798]
_cell_length_c [14.5936]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3306]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2Al2As3]
_chemical_formula_sum '[Na16 Al16 As24]'
_cell_volume [1308.1918]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0860 0.0477 0.6072 1
Na Na1 4 0.1385 0.5545 0.5092 1
Na Na2 4 0.3505 0.0891 0.5189 1
Na Na3 4 0.4338 0.5991 0.5852 1
Al Al4 4 0.0939 0.7033 0.7700 1
Al Al5 4 0.1891 0.2369 0.8273 1
Al Al6 4 0.3156 0.7120 0.8344 1
Al Al7 4 0.4108 0.2363 0.7595 1
As As8 4 0.0337 0.0295 0.8267 1
As As9 4 0.1618 0.5461 0.9136 1
As As10 4 0.2499 0.7108 0.6742 1
As As11 4 0.2530 0.1631 0.1703 1
As As12 4 0.3395 0.0493 0.8951 1
As As13 4 0.4796 0.5304 0.8426 1
] | 1.532 | 0.0 | 0.398 | 0.0 |
MP | GaH15N4(OF3)2 | data_[Ga4H60N16O8F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.9758]
_cell_length_b [7.5040]
_cell_length_c [11.8430]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.4476]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [GaH15N4(OF3)2]
_chemical_formula_sum '[Ga4 H60 N16 O8 F24]'
_cell_volume [1292.4696]
_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 0.2500 0.2500 0.0000 1
H H1 8 0.0390 0.0977 0.3648 1
H H2 8 0.0785 0.1445 0.0042 1
H H3 8 0.0814 0.1174 0.3538 1
H H4 8 0.1018 0.4055 0.8411 1
H H5 8 0.1062 0.3928 0.4303 1
H H6 8 0.1310 0.7985 0.6430 1
H H7 8 0.1936 0.8565 0.2168 1
H H8 4 0.0000 0.5000 0.0000 1
N N9 8 0.0729 0.6061 0.0232 1
N N10 8 0.1059 0.6809 0.1183 1
O O11 8 0.1078 0.0976 0.0889 1
F F12 8 0.0868 0.2805 0.8559 1
F F13 8 0.1347 0.4155 0.3637 1
F F14 8 0.2441 0.1022 0.7894 1
] | 1.543 | 0.433 | 0.3995 | 0.2688 |
MP | RbCeS2 | data_[Rb3Ce3S6]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.2517]
_cell_length_b [4.2517]
_cell_length_c [23.0529]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [RbCeS2]
_chemical_formula_sum '[Rb3 Ce3 S6]'
_cell_volume [360.8899]
_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
[
Rb Rb0 3 0.0000 0.0000 0.0000 1
Ce Ce1 3 -0.0000 -0.0000 0.5000 1
S S2 6 0.0000 0.0000 0.2319 1
] | 0.034 | 0.0 | 0.0279 | 0.0 |
MP | SiO2 | data_[Si24O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [13.7768]
_cell_length_b [13.7768]
_cell_length_c [9.0348]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si24 O48]'
_cell_volume [1485.0718]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 24 0.1305 0.4611 0.0736 1
O O1 12 0.0000 0.3690 0.0417 1
O O2 12 0.1543 0.4787 0.2500 1
O O3 12 0.1622 0.5811 0.0000 1
O O4 12 0.2078 0.7922 0.0000 1
] | 5.561 | 0.019 | 0.6999 | 0.0254 |
MP | K2InGaBr6 | data_[K8In4Ga4Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
In 1.7800 1.5500 0.9400
Ga 1.8100 1.3000 0.7600
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.2991]
_cell_length_b [11.2991]
_cell_length_c [11.2991]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2InGaBr6]
_chemical_formula_sum '[K8 In4 Ga4 Br24]'
_cell_volume [1442.5691]
_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 0.2500 0.2500 0.2500 1
In In1 4 0.0000 0.0000 0.5000 1
Ga Ga2 4 0.0000 0.0000 0.0000 1
Br Br3 24 0.0000 0.0000 0.2589 1
] | 1.069 | 0.088 | 0.3271 | 0.0842 |
MP | Li4Co3Ni(PO4)4 | data_[Li4Co3Ni1P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.7458]
_cell_length_b [5.9651]
_cell_length_c [10.2322]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0363]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Li4Co3Ni(PO4)4]
_chemical_formula_sum '[Li4 Co3 Ni1 P4 O16]'
_cell_volume [289.6630]
_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 0.4999 0.2493 0.5012 1
Li Li1 2 0.9998 0.2494 0.9996 1
Co Co2 1 0.4779 0.5000 0.2215 1
Co Co3 1 0.5216 0.0000 0.7782 1
Co Co4 1 0.9743 0.0000 0.2775 1
Ni Ni5 1 0.0197 0.5000 0.7235 1
P P6 1 0.0849 0.0000 0.5941 1
P P7 1 0.4131 0.0000 0.0933 1
P P8 1 0.5863 0.5000 0.9047 1
P P9 1 0.9162 0.5000 0.4078 1
O O10 2 0.2243 0.2068 0.6650 1
O O11 2 0.2742 0.2064 0.1648 1
O O12 2 0.7275 0.2940 0.8338 1
O O13 2 0.7768 0.2941 0.3361 1
O O14 1 0.2057 0.0000 0.4527 1
O O15 1 0.2390 0.5000 0.4017 1
O O16 1 0.2629 0.5000 0.8993 1
O O17 1 0.2937 0.0000 0.9522 1
O O18 1 0.7041 0.5000 0.0467 1
O O19 1 0.7366 0.0000 0.0981 1
O O20 1 0.7618 0.0000 0.5985 1
O O21 1 0.7970 0.5000 0.5492 1
] | 2.587 | 0.031 | 0.5135 | 0.0374 |
MP | Ag2W2O7 | data_[Ag4W4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.2108]
_cell_length_b [7.2368]
_cell_length_c [7.8089]
_cell_angle_alpha [73.1023]
_cell_angle_beta [87.4382]
_cell_angle_gamma [76.9371]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ag2W2O7]
_chemical_formula_sum '[Ag4 W4 O14]'
_cell_volume [327.0584]
_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
[
Ag Ag0 2 0.2363 0.7056 0.9403 1
Ag Ag1 2 0.2995 0.2697 0.2627 1
W W2 2 0.2742 0.7018 0.4414 1
W W3 2 0.2749 0.2734 0.7756 1
O O4 2 0.0139 0.6757 0.3409 1
O O5 2 0.1758 0.2966 0.9925 1
O O6 2 0.2101 0.6011 0.6851 1
O O7 2 0.2198 0.9573 0.4168 1
O O8 2 0.3365 0.0124 0.8070 1
O O9 2 0.3942 0.3579 0.5027 1
O O10 2 0.4175 0.7021 0.2018 1
] | 1.961 | 0.033 | 0.4508 | 0.0392 |
MP | La6Fe(SiS7)2 | data_[La6Fe1Si2S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [10.3230]
_cell_length_b [10.3230]
_cell_length_c [5.7848]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [La6Fe(SiS7)2]
_chemical_formula_sum '[La6 Fe1 Si2 S14]'
_cell_volume [533.8650]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 3 0.1000 0.3135 0.7512 1
La La1 3 0.4567 0.4333 0.2519 1
Fe Fe2 1 0.3333 0.6667 0.4875 1
Si Si3 1 0.0000 0.0000 0.3372 1
Si Si4 1 0.6667 0.3333 0.8355 1
S S5 3 0.0927 0.5837 0.7269 1
S S6 3 0.1739 0.4303 0.2544 1
S S7 3 0.2173 0.1436 0.4770 1
S S8 3 0.4489 0.1920 0.9759 1
S S9 1 0.0000 0.0000 0.9728 1
S S10 1 0.6667 0.3333 0.4715 1
] | 0.133 | 0.004 | 0.0799 | 0.0073 |
MP | Li4FeO3 | data_[Li16Fe4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [10.1093]
_cell_length_b [5.1344]
_cell_length_c [6.9442]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.8733]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li4FeO3]
_chemical_formula_sum '[Li16 Fe4 O12]'
_cell_volume [336.7834]
_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 0.1336 0.1507 0.9720 1
Li Li1 4 0.2001 0.2816 0.6623 1
Li Li2 4 0.2757 0.1537 0.3578 1
Li Li3 4 0.3835 0.3498 0.0678 1
Fe Fe4 4 0.0177 0.3589 0.2499 1
O O5 4 0.0644 0.0110 0.1926 1
O O6 4 0.2014 0.4989 0.9094 1
O O7 4 0.3337 0.0057 0.1384 1
] | 2.657 | 0.052 | 0.5197 | 0.056 |
MP | MnPb2WO6 | data_[Mn4Pb8W4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Pb 2.3300 1.8000 1.1225
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.8294]
_cell_length_b [8.1693]
_cell_length_c [5.9274]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [MnPb2WO6]
_chemical_formula_sum '[Mn4 Pb8 W4 O24]'
_cell_volume [572.8141]
_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 0.1171 0.7500 0.7623 1
Pb Pb1 8 0.1471 0.0061 0.2984 1
W W2 4 0.1190 0.2500 0.7520 1
O O3 8 0.1389 0.0123 0.7168 1
O O4 4 0.0038 0.2500 0.5220 1
O O5 4 0.0183 0.2500 0.9895 1
O O6 4 0.2301 0.2500 0.4623 1
O O7 4 0.2464 0.7500 0.4464 1
] | 1.692 | 0.008 | 0.4189 | 0.0128 |
MP | CsLi2F3 | data_[Cs2Li4F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Li 0.9800 1.4500 0.9000
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.0568]
_cell_length_b [4.0568]
_cell_length_c [10.2846]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [CsLi2F3]
_chemical_formula_sum '[Cs2 Li4 F6]'
_cell_volume [169.2640]
_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 0.0000 0.0000 1
Li Li1 4 0.0000 0.0000 0.3093 1
F F2 4 0.0000 0.5000 0.2500 1
F F3 2 0.0000 0.0000 0.5000 1
] | 7.128 | 0.058 | 0.7629 | 0.061 |
MP | Mn2CoO4 | data_[Mn8Co4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.1644]
_cell_length_b [6.1975]
_cell_length_c [8.2708]
_cell_angle_alpha [89.9111]
_cell_angle_beta [89.5893]
_cell_angle_gamma [83.9838]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mn2CoO4]
_chemical_formula_sum '[Mn8 Co4 O16]'
_cell_volume [314.2242]
_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 1 0.0010 0.0056 0.0041 1
Mn Mn1 1 0.0038 0.7489 0.3735 1
Mn Mn2 1 0.0082 0.2564 0.3757 1
Mn Mn3 1 0.2515 0.9993 0.6229 1
Mn Mn4 1 0.4944 0.7445 0.8744 1
Mn Mn5 1 0.4945 0.2507 0.8771 1
Mn Mn6 1 0.7486 0.0008 0.6231 1
Mn Mn7 1 0.7488 0.5015 0.1266 1
Co Co8 1 0.0014 0.5013 0.7515 1
Co Co9 1 0.2507 0.4995 0.1267 1
Co Co10 1 0.4986 0.9957 0.2467 1
Co Co11 1 0.4987 0.4986 0.4984 1
O O12 1 0.0079 0.7275 0.1392 1
O O13 1 0.0082 0.2341 0.6139 1
O O14 1 0.0231 0.2921 0.1364 1
O O15 1 0.2336 0.0090 0.3858 1
O O16 1 0.2370 0.5087 0.3617 1
O O17 1 0.2634 0.4917 0.8909 1
O O18 1 0.2707 0.9907 0.8592 1
O O19 1 0.4777 0.7141 0.1167 1
O O20 1 0.4929 0.2651 0.1142 1
O O21 1 0.4931 0.7638 0.6346 1
O O22 1 0.5077 0.2352 0.6365 1
O O23 1 0.7266 0.0069 0.8632 1
O O24 1 0.7334 0.5094 0.8905 1
O O25 1 0.7666 0.4901 0.3623 1
O O26 1 0.7671 0.9920 0.3816 1
O O27 1 0.9907 0.7670 0.6127 1
] | 0.339 | 0.038 | 0.1576 | 0.0438 |
MP | AlCoP2NO8 | data_[Al4Co4P8N4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.9367]
_cell_length_b [9.4879]
_cell_length_c [9.5164]
_cell_angle_alpha [90.2044]
_cell_angle_beta [97.5230]
_cell_angle_gamma [96.9528]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [AlCoP2NO8]
_chemical_formula_sum '[Al4 Co4 P8 N4 O32]'
_cell_volume [793.9215]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 1 0.1087 0.3070 0.4274 1
Al Al1 1 0.4415 0.0515 0.7874 1
Al Al2 1 0.6079 0.4205 0.3050 1
Al Al3 1 0.8934 0.6939 0.5750 1
Co Co4 1 0.0534 0.2122 0.9488 1
Co Co5 1 0.3913 0.5747 0.6933 1
Co Co6 1 0.5568 0.9525 0.2136 1
Co Co7 1 0.9479 0.7876 0.0509 1
P P8 1 0.0388 0.4441 0.7044 1
P P9 1 0.0914 0.9193 0.7942 1
P P10 1 0.4111 0.2065 0.0780 1
P P11 1 0.4564 0.2893 0.5558 1
P P12 1 0.5489 0.7035 0.4414 1
P P13 1 0.5879 0.7993 0.9182 1
P P14 1 0.9141 0.0825 0.2080 1
P P15 1 0.9535 0.5545 0.2967 1
N N16 1 0.2258 0.9291 0.4267 1
N N17 1 0.2746 0.5737 0.0712 1
N N18 1 0.7248 0.4269 0.9296 1
N N19 1 0.7750 0.0705 0.5738 1
O O20 1 0.0133 0.1552 0.3380 1
O O21 1 0.0188 0.3709 0.8462 1
O O22 1 0.0198 0.0547 0.8256 1
O O23 1 0.0374 0.3292 0.5891 1
O O24 1 0.0843 0.4626 0.3299 1
O O25 1 0.0881 0.8189 0.9232 1
O O26 1 0.1877 0.5470 0.7170 1
O O27 1 0.2473 0.2445 0.0524 1
O O28 1 0.2571 0.9577 0.7664 1
O O29 1 0.3011 0.2834 0.4628 1
O O30 1 0.4132 0.6707 0.5270 1
O O31 1 0.4154 0.0791 0.1806 1
O O32 1 0.4663 0.1660 0.9376 1
O O33 1 0.4724 0.1487 0.6342 1
O O34 1 0.4742 0.4081 0.6711 1
O O35 1 0.4946 0.6611 0.8562 1
O O36 1 0.5156 0.3349 0.1483 1
O O37 1 0.5250 0.8314 0.0573 1
O O38 1 0.5313 0.8477 0.3717 1
O O39 1 0.5423 0.5864 0.3273 1
O O40 1 0.5704 0.9244 0.8150 1
O O41 1 0.5812 0.3187 0.4583 1
O O42 1 0.6996 0.7141 0.5423 1
O O43 1 0.7497 0.0553 0.2425 1
O O44 1 0.7559 0.7729 0.9435 1
O O45 1 0.8016 0.4564 0.2880 1
O O46 1 0.9064 0.5341 0.6686 1
O O47 1 0.9166 0.1823 0.0785 1
O O48 1 0.9618 0.6709 0.4119 1
O O49 1 0.9702 0.6258 0.1531 1
O O50 1 0.9795 0.9442 0.1748 1
O O51 1 0.9988 0.8436 0.6623 1
] | 1.039 | 0.453 | 0.3219 | 0.277 |
MP | SnSe2 | data_[Sn1Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.8733]
_cell_length_b [3.8733]
_cell_length_c [6.9047]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [SnSe2]
_chemical_formula_sum '[Sn1 Se2]'
_cell_volume [89.7090]
_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
[
Sn Sn0 1 0.0000 0.0000 0.0000 1
Se Se1 2 0.3333 0.6667 0.2312 1
] | 0.702 | 0.0 | 0.2547 | 0.0 |
MP | SrNd2Ti4O12 | data_[Sr1Nd2Ti4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Nd 1.1400 1.8500 1.2765
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.5001]
_cell_length_b [5.5001]
_cell_length_c [7.8166]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [SrNd2Ti4O12]
_chemical_formula_sum '[Sr1 Nd2 Ti4 O12]'
_cell_volume [236.4587]
_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 0.0000 0.0000 0.5000 1
Nd Nd1 1 0.0000 0.0000 0.0000 1
Nd Nd2 1 0.5000 0.5000 0.5000 1
Ti Ti3 4 0.0000 0.5000 0.2427 1
O O4 8 0.2445 0.2445 0.2537 1
O O5 2 0.0000 0.5000 0.0000 1
O O6 2 0.0000 0.5000 0.5000 1
] | 1.724 | 0.098 | 0.4229 | 0.0914 |
MP | FeP4 | data_[Fe8P32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [5.0562]
_cell_length_b [10.4133]
_cell_length_c [11.0940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9656]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [FeP4]
_chemical_formula_sum '[Fe8 P32]'
_cell_volume [584.0367]
_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
[
Fe Fe0 4 0.0000 0.0759 0.2500 1
Fe Fe1 4 0.2500 0.2500 0.5000 1
P P2 8 0.0383 0.0932 0.0500 1
P P3 8 0.0600 0.3968 0.0241 1
P P4 8 0.2015 0.4278 0.2159 1
P P5 8 0.2019 0.2679 0.7070 1
] | 0.805 | 0.0 | 0.277 | 0.0 |
MP | Na2P2O13 | data_[Na8P8O52]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.4134]
_cell_length_b [8.3467]
_cell_length_c [12.3101]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.7093]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na2P2O13]
_chemical_formula_sum '[Na8 P8 O52]'
_cell_volume [1056.6277]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.2458 0.1466 0.7368 1
P P1 8 0.1179 0.4042 0.8667 1
O O2 8 0.0382 0.6218 0.4615 1
O O3 8 0.0502 0.1284 0.3830 1
O O4 8 0.0683 0.1230 0.1496 1
O O5 8 0.0886 0.4132 0.5851 1
O O6 8 0.1448 0.2352 0.8461 1
O O7 8 0.2200 0.5296 0.9148 1
O O8 4 0.0000 0.4834 0.7500 1
] | 0.978 | 0.378 | 0.3108 | 0.2451 |
MP | Mg3Si3(NiO6)2 | data_[Mg24Si24Ni16O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
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 [Ia-3d]
_cell_length_a [11.6493]
_cell_length_b [11.6493]
_cell_length_c [11.6493]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Mg3Si3(NiO6)2]
_chemical_formula_sum '[Mg24 Si24 Ni16 O96]'
_cell_volume [1580.8927]
_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 24 0.0000 0.2500 0.1250 1
Si Si1 24 0.0000 0.2500 0.3750 1
Ni Ni2 16 0.0000 0.0000 0.0000 1
O O3 96 0.0325 0.0551 0.6579 1
] | 0.082 | 0.106 | 0.0553 | 0.0971 |
MP | Sm2Zr2O7 | data_[Sm16Zr16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.7190]
_cell_length_b [10.7190]
_cell_length_c [10.7190]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Sm2Zr2O7]
_chemical_formula_sum '[Sm16 Zr16 O56]'
_cell_volume [1231.5874]
_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
[
Sm Sm0 16 0.1250 0.1250 0.1250 1
Zr Zr1 16 0.1250 0.1250 0.6250 1
O O2 48 0.0000 0.0000 0.2875 1
O O3 8 0.0000 0.0000 0.0000 1
] | 3.074 | 0.0 | 0.554 | 0.0 |
MP | Li3Cr2(PO4)3 | data_[Li24Cr16P24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [14.1289]
_cell_length_b [13.2376]
_cell_length_c [9.6875]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.8461]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li3Cr2(PO4)3]
_chemical_formula_sum '[Li24 Cr16 P24 O96]'
_cell_volume [1805.4057]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.1168 0.3763 0.5887 1
Li Li1 4 0.1250 0.6072 0.0953 1
Li Li2 4 0.1633 0.8397 0.9736 1
Li Li3 4 0.1716 0.1631 0.4924 1
Li Li4 4 0.1981 0.9645 0.2498 1
Li Li5 4 0.2446 0.2302 0.7528 1
Cr Cr6 4 0.1093 0.6415 0.7167 1
Cr Cr7 4 0.1118 0.3596 0.2182 1
Cr Cr8 2 0.0000 0.0336 0.0000 1
Cr Cr9 2 0.0000 0.2512 0.0000 1
Cr Cr10 2 0.0000 0.7505 0.5000 1
Cr Cr11 2 0.0000 0.9677 0.5000 1
P P12 4 0.0101 0.1670 0.6978 1
P P13 4 0.0111 0.8371 0.1966 1
P P14 4 0.1117 0.4403 0.9012 1
P P15 4 0.1142 0.5629 0.4027 1
P P16 4 0.2001 0.8519 0.5744 1
P P17 4 0.2002 0.1486 0.0795 1
O O18 4 0.0219 0.8554 0.3597 1
O O19 4 0.0249 0.1470 0.8612 1
O O20 4 0.0272 0.6400 0.3721 1
O O21 4 0.0277 0.3606 0.8699 1
O O22 4 0.0345 0.0695 0.3664 1
O O23 4 0.0386 0.9309 0.8708 1
O O24 4 0.0609 0.7503 0.8408 1
O O25 4 0.0676 0.2487 0.3392 1
O O26 4 0.0718 0.5449 0.8559 1
O O27 4 0.0757 0.4579 0.3547 1
O O28 4 0.1059 0.1991 0.6515 1
O O29 4 0.1116 0.8196 0.1546 1
O O30 4 0.1330 0.7538 0.5796 1
O O31 4 0.1332 0.2459 0.0819 1
O O32 4 0.1379 0.4527 0.0596 1
O O33 4 0.1387 0.5475 0.5615 1
O O34 4 0.1396 0.0504 0.0643 1
O O35 4 0.1406 0.9486 0.5476 1
O O36 4 0.1928 0.4028 0.8205 1
O O37 4 0.1939 0.6055 0.3250 1
O O38 4 0.2349 0.6719 0.0339 1
O O39 4 0.2366 0.3290 0.5420 1
O O40 4 0.2465 0.6361 0.7747 1
O O41 4 0.2467 0.3573 0.2802 1
] | 2.796 | 0.053 | 0.5316 | 0.0569 |
MP | KTh2(PO4)3 | data_[K4Th8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Th 1.3000 1.8000 1.0800
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.8285]
_cell_length_b [6.9094]
_cell_length_c [8.2338]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.0120]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KTh2(PO4)3]
_chemical_formula_sum '[K4 Th8 P12 O48]'
_cell_volume [992.0682]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.4024 0.2500 1
Th Th1 8 0.1538 0.0945 0.0346 1
P P2 8 0.1906 0.4096 0.6851 1
P P3 4 0.0000 0.0975 0.7500 1
O O4 8 0.0262 0.2198 0.9090 1
O O5 8 0.0716 0.0321 0.2458 1
O O6 8 0.1419 0.4057 0.1553 1
O O7 8 0.1541 0.2425 0.5737 1
O O8 8 0.2035 0.3485 0.8731 1
O O9 8 0.2245 0.0503 0.3299 1
] | 4.599 | 0.0 | 0.6523 | 0.0 |
MP | CuPO5 | data_[Cu4P4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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_12_12_1]
_cell_length_a [7.0545]
_cell_length_b [7.5470]
_cell_length_c [9.3468]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [CuPO5]
_chemical_formula_sum '[Cu4 P4 O20]'
_cell_volume [497.6214]
_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
[
Cu Cu0 4 0.2070 0.5912 0.1259 1
P P1 4 0.0856 0.1805 0.8988 1
O O2 4 0.0136 0.0372 0.2970 1
O O3 4 0.0487 0.5351 0.6402 1
O O4 4 0.1090 0.2480 0.0461 1
O O5 4 0.2024 0.6712 0.9501 1
O O6 4 0.2041 0.2451 0.7780 1
] | 0.394 | 0.607 | 0.1748 | 0.3353 |
MP | WXeOF6 | data_[W4Xe4O4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
Xe 2.6000 2.16 0.6200
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5968]
_cell_length_b [10.4167]
_cell_length_c [12.6808]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0104]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [WXeOF6]
_chemical_formula_sum '[W4 Xe4 O4 F24]'
_cell_volume [738.8318]
_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
[
W W0 4 0.3924 0.5067 0.7294 1
Xe Xe1 4 0.0171 0.2479 0.0214 1
O O2 4 0.4752 0.0822 0.6627 1
F F3 4 0.0929 0.5944 0.7263 1
F F4 4 0.1778 0.6052 0.0400 1
F F5 4 0.2189 0.0851 0.0835 1
F F6 4 0.2395 0.1327 0.2966 1
F F7 4 0.3574 0.6074 0.3062 1
F F8 4 0.4896 0.6189 0.6202 1
] | 3.157 | 0.135 | 0.5604 | 0.1166 |
MP | FeOF | data_[Fe2O2F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [3.0817]
_cell_length_b [4.7063]
_cell_length_c [4.7388]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [FeOF]
_chemical_formula_sum '[Fe2 O2 F2]'
_cell_volume [68.7282]
_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
[
Fe Fe0 2 0.0000 0.7081 0.0022 1
O O1 2 0.0000 0.4461 0.6961 1
F F2 2 0.0000 0.0527 0.3017 1
] | 1.194 | 0.015 | 0.3481 | 0.021 |
MP | Ba5Ta2Cl2O9 | data_[Ba10Ta4Cl4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ta 1.5000 1.4500 0.8200
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [6.0454]
_cell_length_b [6.0454]
_cell_length_c [25.0996]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ba5Ta2Cl2O9]
_chemical_formula_sum '[Ba10 Ta4 Cl4 O18]'
_cell_volume [794.4077]
_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 0.4183 1
Ba Ba1 4 0.3333 0.6667 0.8279 1
Ba Ba2 2 0.3333 0.6667 0.2500 1
Ta Ta3 4 0.0000 0.0000 0.1896 1
Cl Cl4 4 0.3333 0.6667 0.5467 1
O O5 12 0.1619 0.3238 0.1550 1
O O6 6 0.1478 0.8522 0.7500 1
] | 3.52 | 0.0 | 0.5866 | 0.0 |
MP | SiO2 | data_[Si60O120]
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 [Pmmn]
_cell_length_a [7.6279]
_cell_length_b [18.2743]
_cell_length_c [26.1148]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si60 O120]'
_cell_volume [3640.2366]
_cell_formula_units_Z [60]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 8 0.2028 0.2746 0.8557 1
Si Si1 8 0.2033 0.0836 0.0876 1
Si Si2 8 0.2043 0.3039 0.5475 1
Si Si3 8 0.2044 0.1912 0.7536 1
Si Si4 8 0.2049 0.3048 0.3615 1
Si Si5 4 0.0000 0.0854 0.4793 1
Si Si6 4 0.0000 0.0856 0.6029 1
Si Si7 4 0.0000 0.3289 0.1021 1
Si Si8 4 0.0000 0.4130 0.2042 1
Si Si9 4 0.0000 0.4152 0.9958 1
O O10 8 0.1744 0.3990 0.9617 1
O O11 8 0.1744 0.2788 0.1101 1
O O12 8 0.1747 0.1236 0.4557 1
O O13 8 0.1751 0.1239 0.6262 1
O O14 8 0.1755 0.3782 0.2301 1
O O15 8 0.2295 0.2575 0.7948 1
O O16 8 0.2355 0.2794 0.3024 1
O O17 8 0.2404 0.2624 0.6015 1
O O18 8 0.2475 0.1401 0.1340 1
O O19 4 0.0000 0.0933 0.0703 1
O O20 4 0.0000 0.0940 0.5413 1
O O21 4 0.0000 0.1654 0.7520 1
O O22 4 0.0000 0.2600 0.8719 1
O O23 4 0.0000 0.3261 0.3703 1
O O24 4 0.0000 0.3284 0.5444 1
O O25 4 0.0000 0.3611 0.0447 1
O O26 4 0.0000 0.3964 0.1429 1
O O27 4 0.2371 0.0000 0.1074 1
O O28 4 0.2500 0.2500 0.5000 1
O O29 2 0.0000 0.0000 0.4632 1
O O30 2 0.0000 0.0000 0.6192 1
O O31 2 0.0000 0.5000 0.0150 1
O O32 2 0.0000 0.5000 0.2141 1
] | 5.826 | 0.02 | 0.7116 | 0.0264 |
MP | Li6Mn3Ni(PO4)6 | data_[Li6Mn3Ni1P6O24]
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
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.4981]
_cell_length_b [8.5101]
_cell_length_c [8.5786]
_cell_angle_alpha [61.6005]
_cell_angle_beta [62.3122]
_cell_angle_gamma [61.8141]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li6Mn3Ni(PO4)6]
_chemical_formula_sum '[Li6 Mn3 Ni1 P6 O24]'
_cell_volume [457.3934]
_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 0.1546 0.7773 0.3401 1
Li Li1 1 0.2486 0.6525 0.8525 1
Li Li2 1 0.3339 0.1654 0.7799 1
Li Li3 1 0.5229 0.4980 0.4945 1
Li Li4 1 0.7798 0.3391 0.1479 1
Li Li5 1 0.9869 0.0045 0.9996 1
Mn Mn6 1 0.3592 0.3524 0.3491 1
Mn Mn7 1 0.6408 0.6455 0.6378 1
Mn Mn8 1 0.8559 0.8614 0.8591 1
Ni Ni9 1 0.1450 0.1469 0.1471 1
P P10 1 0.0355 0.4681 0.7551 1
P P11 1 0.2542 0.9531 0.5429 1
P P12 1 0.4514 0.7473 0.0339 1
P P13 1 0.5555 0.2491 0.9413 1
P P14 1 0.7493 0.0380 0.4597 1
P P15 1 0.9493 0.5488 0.2533 1
O O16 1 0.0204 0.6278 0.8061 1
O O17 1 0.0423 0.2778 0.9190 1
O O18 1 0.1103 0.9268 0.7397 1
O O19 1 0.1135 0.5092 0.3127 1
O O20 1 0.1953 0.9714 0.3906 1
O O21 1 0.2271 0.4385 0.6010 1
O O22 1 0.2639 0.9130 0.0526 1
O O23 1 0.3126 0.1172 0.5035 1
O O24 1 0.3931 0.1965 0.9671 1
O O25 1 0.4186 0.7559 0.5611 1
O O26 1 0.4269 0.5864 0.2301 1
O O27 1 0.4680 0.6965 0.8730 1
O O28 1 0.5309 0.3041 0.0982 1
O O29 1 0.5571 0.4228 0.7537 1
O O30 1 0.5914 0.2368 0.4304 1
O O31 1 0.6229 0.7843 0.0005 1
O O32 1 0.6870 0.8780 0.4947 1
O O33 1 0.7481 0.0894 0.9198 1
O O34 1 0.7598 0.5677 0.4165 1
O O35 1 0.7999 0.0074 0.6220 1
O O36 1 0.8629 0.5155 0.7051 1
O O37 1 0.9108 0.0502 0.2718 1
O O38 1 0.9469 0.7372 0.0870 1
O O39 1 0.9672 0.3912 0.2009 1
] | 0.404 | 0.054 | 0.1778 | 0.0577 |
MP | Zn(RhO2)2 | data_[Zn8Rh16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Rh 2.2800 1.3500 0.7450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [8.6518]
_cell_length_b [8.6518]
_cell_length_c [8.6518]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Zn(RhO2)2]
_chemical_formula_sum '[Zn8 Rh16 O32]'
_cell_volume [647.6188]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 8 0.0000 0.0000 0.0000 1
Rh Rh1 16 0.1250 0.1250 0.6250 1
O O2 32 0.1145 0.1145 0.3855 1
] | 0.932 | 0.0 | 0.3022 | 0.0 |
MP | V2Zn3O8 | data_[V8Zn12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [6.1801]
_cell_length_b [11.7595]
_cell_length_c [8.3814]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [V2Zn3O8]
_chemical_formula_sum '[V8 Zn12 O32]'
_cell_volume [609.1154]
_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 8 0.0000 0.1218 0.6201 1
Zn Zn1 8 0.2500 0.1368 0.2500 1
Zn Zn2 4 0.0000 0.0000 0.0000 1
O O3 16 0.2278 0.1176 0.5003 1
O O4 8 0.0000 0.0004 0.7558 1
O O5 8 0.0000 0.2496 0.2264 1
] | 2.705 | 0.031 | 0.5239 | 0.0374 |
MP | Na4TeO5 | data_[Na8Te2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.7703]
_cell_length_b [5.8095]
_cell_length_c [8.6276]
_cell_angle_alpha [108.6929]
_cell_angle_beta [101.5451]
_cell_angle_gamma [102.5410]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na4TeO5]
_chemical_formula_sum '[Na8 Te2 O10]'
_cell_volume [255.7917]
_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 0.2103 0.4146 0.9001 1
Na Na1 2 0.2965 0.6036 0.5994 1
Na Na2 2 0.4136 0.7961 0.3017 1
Na Na3 1 0.0000 0.0000 0.5000 1
Na Na4 1 0.5000 0.0000 0.0000 1
Te Te5 2 0.1039 0.1964 0.2028 1
O O6 2 0.0549 0.5195 0.3125 1
O O7 2 0.1148 0.8457 0.0381 1
O O8 2 0.1933 0.9840 0.7601 1
O O9 2 0.3113 0.1746 0.4009 1
O O10 2 0.3946 0.3679 0.1543 1
] | 1.981 | 0.0 | 0.453 | 0.0 |
MP | Ba4Ti5PbO15 | data_[Ba4Ti5Pb1O15]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ti 1.5400 1.4000 0.8517
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.0222]
_cell_length_b [4.0222]
_cell_length_c [20.1028]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ba4Ti5PbO15]
_chemical_formula_sum '[Ba4 Ti5 Pb1 O15]'
_cell_volume [325.2218]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.1994 1
Ba Ba1 2 0.0000 0.0000 0.4000 1
Ti Ti2 2 0.5000 0.5000 0.0985 1
Ti Ti3 2 0.5000 0.5000 0.2997 1
Ti Ti4 1 0.5000 0.5000 0.5000 1
Pb Pb5 1 0.0000 0.0000 0.0000 1
O O6 4 0.0000 0.5000 0.0988 1
O O7 4 0.0000 0.5000 0.3000 1
O O8 2 0.0000 0.5000 0.5000 1
O O9 2 0.5000 0.5000 0.1996 1
O O10 2 0.5000 0.5000 0.4000 1
O O11 1 0.5000 0.5000 0.0000 1
] | 1.755 | 0.024 | 0.4267 | 0.0305 |
MP | AlSeO10 | data_[Al4Se4O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.5363]
_cell_length_b [9.8535]
_cell_length_c [11.7727]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.4909]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AlSeO10]
_chemical_formula_sum '[Al4 Se4 O40]'
_cell_volume [741.7462]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.0055 0.5315 0.1418 1
Se Se1 4 0.3377 0.1528 0.2145 1
O O2 4 0.0074 0.5826 0.9923 1
O O3 4 0.0141 0.0886 0.7697 1
O O4 4 0.0193 0.6842 0.2419 1
O O5 4 0.0953 0.1733 0.0546 1
O O6 4 0.1194 0.6932 0.7676 1
O O7 4 0.3120 0.0389 0.4870 1
O O8 4 0.3285 0.5046 0.3297 1
O O9 4 0.4030 0.1337 0.4761 1
O O10 4 0.4760 0.2070 0.7721 1
O O11 4 0.4852 0.5800 0.3905 1
] | 0.005 | 0.686 | 0.0061 | 0.3622 |
MP | SrBPO5 | data_[Sr3B3P3O15]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [6.9422]
_cell_length_b [6.9422]
_cell_length_c [6.8961]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [SrBPO5]
_chemical_formula_sum '[Sr3 B3 P3 O15]'
_cell_volume [287.8235]
_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 0.6067 0.1667 1
B B1 3 0.0000 0.0983 0.1667 1
P P2 3 0.0000 0.5962 0.6667 1
O O3 6 0.1387 0.5527 0.5228 1
O O4 6 0.1488 0.8127 0.7957 1
O O5 3 0.0000 0.0433 0.6667 1
] | 5.387 | 0.0 | 0.6919 | 0.0 |
MP | Er2TiO5 | data_[Er8Ti4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.4498]
_cell_length_b [3.6078]
_cell_length_c [15.4384]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Er2TiO5]
_chemical_formula_sum '[Er8 Ti4 O20]'
_cell_volume [414.9421]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 4 0.1009 0.2500 0.9159 1
Er Er1 4 0.1620 0.2500 0.2625 1
Ti Ti2 4 0.1141 0.2500 0.5767 1
O O3 4 0.0693 0.7500 0.8258 1
O O4 4 0.0739 0.7500 0.5469 1
O O5 4 0.1220 0.7500 0.3515 1
O O6 4 0.1569 0.7500 0.0051 1
O O7 4 0.2460 0.2500 0.6779 1
] | 3.168 | 0.038 | 0.5612 | 0.0438 |
MP | Rb3Ag9(SbS3)4 | data_[Rb6Ag18Sb8S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ag 1.9300 1.6000 1.0867
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [11.1345]
_cell_length_b [11.1345]
_cell_length_c [11.8689]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Rb3Ag9(SbS3)4]
_chemical_formula_sum '[Rb6 Ag18 Sb8 S24]'
_cell_volume [1471.4673]
_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 0.0000 0.0000 0.3282 1
Rb Rb1 2 0.0000 0.0000 0.0000 1
Ag Ag2 8 0.1630 0.6677 0.1692 1
Ag Ag3 8 0.1706 0.6769 0.8363 1
Ag Ag4 2 0.0000 0.5000 0.7500 1
Sb Sb5 8 0.1138 0.6271 0.4936 1
S S6 8 0.0521 0.2581 0.1602 1
S S7 8 0.0522 0.2710 0.8409 1
S S8 8 0.1659 0.1891 0.4976 1
] | 1.642 | 0.003 | 0.4125 | 0.0058 |
MP | V12CoH24C8(NO16)2 | data_[V12Co1H24C8N2O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7860]
_cell_length_b [11.1545]
_cell_length_c [13.8952]
_cell_angle_alpha [81.6290]
_cell_angle_beta [85.4880]
_cell_angle_gamma [84.4968]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [V12CoH24C8(NO16)2]
_chemical_formula_sum '[V12 Co1 H24 C8 N2 O32]'
_cell_volume [1033.5550]
_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
[
V V0 2 0.0063 0.8048 0.2804 1
V V1 2 0.2449 0.6100 0.4620 1
V V2 2 0.2499 0.8252 0.0863 1
V V3 2 0.2754 0.3007 0.5643 1
V V4 2 0.2782 0.0601 0.8953 1
V V5 2 0.4740 0.2996 0.7578 1
Co Co6 1 0.5000 0.0000 0.5000 1
H H7 2 0.0008 0.4089 0.2822 1
H H8 2 0.0416 0.7647 0.8621 1
H H9 2 0.0443 0.1902 0.2586 1
H H10 2 0.0759 0.5514 0.8394 1
H H11 2 0.1317 0.5159 0.1970 1
H H12 2 0.1837 0.4511 0.0370 1
H H13 2 0.1933 0.1489 0.1543 1
H H14 2 0.2578 0.2949 0.0269 1
H H15 2 0.3134 0.2743 0.3108 1
H H16 2 0.4254 0.3865 0.0685 1
H H17 2 0.4289 0.3976 0.2358 1
H H18 2 0.4731 0.2450 0.2063 1
C C19 2 0.0516 0.4339 0.2057 1
C C20 2 0.0880 0.2187 0.1818 1
C C21 2 0.2696 0.3692 0.0689 1
C C22 2 0.3647 0.3109 0.2368 1
N N23 2 0.1919 0.3332 0.1732 1
O O24 2 0.0234 0.6854 0.3986 1
O O25 2 0.0329 0.1359 0.8599 1
O O26 2 0.0367 0.9298 0.3200 1
O O27 2 0.2415 0.7385 0.2248 1
O O28 2 0.2430 0.4526 0.4761 1
O O29 2 0.2436 0.7264 0.0106 1
O O30 2 0.2447 0.6518 0.5692 1
O O31 2 0.2557 0.9892 0.0149 1
O O32 2 0.2573 0.2302 0.7059 1
O O33 2 0.2850 0.9326 0.5476 1
O O34 2 0.3316 0.1892 0.4994 1
O O35 2 0.3471 0.9582 0.8240 1
O O36 2 0.3981 0.4269 0.7998 1
O O37 2 0.4314 0.9948 0.3820 1
O O38 2 0.4642 0.1733 0.8797 1
O O39 2 0.4690 0.6565 0.3890 1
] | 0.38 | 0.372 | 0.1706 | 0.2424 |
MP | Ca2SnS4 | data_[Ca16Sn8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [11.2946]
_cell_length_b [11.2946]
_cell_length_c [11.2946]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Ca2SnS4]
_chemical_formula_sum '[Ca16 Sn8 S32]'
_cell_volume [1440.8440]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 16 0.1250 0.1250 0.6250 1
Sn Sn1 8 0.0000 0.0000 0.0000 1
S S2 32 0.1249 0.1249 0.3751 1
] | 0.0 | 0.091 | 0.0 | 0.0864 |
MP | ZnH6(NO3)2 | data_[Zn4H24N8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.1560]
_cell_length_b [10.3031]
_cell_length_c [6.1306]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ZnH6(NO3)2]
_chemical_formula_sum '[Zn4 H24 N8 O24]'
_cell_volume [830.9831]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0693 0.7500 0.5223 1
H H1 8 0.0609 0.6021 0.5649 1
H H2 4 0.0470 0.7500 0.7689 1
H H3 4 0.0885 0.7500 0.2678 1
H H4 4 0.2449 0.7500 0.6430 1
H H5 4 0.2499 0.2500 0.0202 1
N N6 8 0.1328 0.0065 0.0615 1
O O7 8 0.1229 0.0634 0.2391 1
O O8 8 0.1263 0.0651 0.8824 1
O O9 8 0.1519 0.6144 0.0544 1
] | 0.219 | 1.089 | 0.1156 | 0.4769 |
MP | Bi4S3N2 | data_[Bi16S12N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.8911]
_cell_length_b [11.0910]
_cell_length_c [10.8807]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Bi4S3N2]
_chemical_formula_sum '[Bi16 S12 N8]'
_cell_volume [831.6001]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 8 0.1914 0.0582 0.4077 1
Bi Bi1 4 0.0955 0.2500 0.6853 1
Bi Bi2 4 0.2336 0.2500 0.0433 1
S S3 8 0.1102 0.5740 0.1300 1
S S4 4 0.0369 0.7500 0.7286 1
N N5 8 0.0540 0.6214 0.4549 1
] | 0.921 | 0.199 | 0.3001 | 0.1555 |
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