Database
stringclasses 1
value | Reduced Formula
stringlengths 1
24
| CIF
stringlengths 762
8.74k
| Bandgap (eV)
stringlengths 3
6
| norm_Bandgap
stringlengths 3
6
|
|---|---|---|---|---|
MP | Mn5O3F5 | data_[Mn20O12F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [10.9796]
_cell_length_b [6.4698]
_cell_length_c [11.0776]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7141]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Mn5O3F5]
_chemical_formula_sum '[Mn20 O12 F20]'
_cell_volume [745.2985]
_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 0.0696 0.2567 0.9442 1
Mn Mn1 4 0.0706 0.4979 0.1893 1
Mn Mn2 4 0.0796 0.0047 0.1943 1
Mn Mn3 4 0.2185 0.2455 0.4937 1
Mn Mn4 4 0.3069 0.7351 0.6816 1
O O5 4 0.1710 0.2329 0.2929 1
O O6 4 0.1723 0.0249 0.0756 1
O O7 4 0.1790 0.4847 0.0656 1
F F8 4 0.1747 0.2511 0.8095 1
F F9 4 0.4320 0.2386 0.5597 1
F F10 4 0.4447 0.0490 0.2984 1
F F11 4 0.4621 0.4779 0.2994 1
F F12 4 0.4642 0.2813 0.0941 1
] | 0.558 | 0.2203 |
MP | Li2V(Si2O5)3 | data_[Li4V2Si12O30]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.8710]
_cell_length_b [12.6877]
_cell_length_c [7.4463]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.7541]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li2V(Si2O5)3]
_chemical_formula_sum '[Li4 V2 Si12 O30]'
_cell_volume [607.0231]
_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 0.1423 0.1614 0.4586 1
Li Li1 2 0.1683 0.3355 0.1589 1
V V2 2 0.2614 0.7497 0.7570 1
Si Si3 2 0.0074 0.6558 0.0238 1
Si Si4 2 0.0313 0.8329 0.3081 1
Si Si5 2 0.2996 0.9878 0.9164 1
Si Si6 2 0.3093 0.4901 0.7045 1
Si Si7 2 0.4689 0.6572 0.1992 1
Si Si8 2 0.4911 0.8340 0.4773 1
O O9 2 0.0069 0.6920 0.8146 1
O O10 2 0.0379 0.7650 0.4914 1
O O11 2 0.0728 0.2644 0.8943 1
O O12 2 0.0889 0.4463 0.7149 1
O O13 2 0.1561 0.0601 0.0013 1
O O14 2 0.1693 0.8832 0.8194 1
O O15 2 0.2335 0.6165 0.1775 1
O O16 2 0.2660 0.8638 0.3179 1
O O17 2 0.3013 0.6159 0.6708 1
O O18 2 0.3487 0.4295 0.5247 1
O O19 2 0.3613 0.0593 0.7573 1
O O20 2 0.4277 0.2240 0.5971 1
O O21 2 0.4538 0.7239 0.0114 1
O O22 2 0.4849 0.4587 0.9095 1
O O23 2 0.4987 0.8163 0.6948 1
] | 2.091 | 0.465 |
MP | Ca(ClO)2 | data_[Ca8Cl16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ccce]
_cell_length_a [6.7615]
_cell_length_b [17.3367]
_cell_length_c [6.8863]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [68]
_chemical_formula_structural [Ca(ClO)2]
_chemical_formula_sum '[Ca8 Cl16 O16]'
_cell_volume [807.2327]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.0000 0.2500 0.2500 1
Cl Cl1 16 0.1973 0.0906 0.1536 1
O O2 16 0.2459 0.1829 0.0799 1
] | 1.773 | 0.4289 |
MP | Li2CaTa2O7 | data_[Li4Ca2Ta4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ca 1.0000 1.8000 1.1400
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.9551]
_cell_length_b [3.9551]
_cell_length_c [18.6187]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Li2CaTa2O7]
_chemical_formula_sum '[Li4 Ca2 Ta4 O14]'
_cell_volume [291.2497]
_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 0.0000 0.5000 0.2500 1
Ca Ca1 2 0.0000 0.0000 0.0000 1
Ta Ta2 4 0.0000 0.0000 0.3885 1
O O3 8 0.0000 0.5000 0.0996 1
O O4 4 0.0000 0.0000 0.2862 1
O O5 2 0.0000 0.0000 0.5000 1
] | 2.14 | 0.4702 |
MP | CuTeSeBr | data_[Cu4Te4Se4Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
Se 2.5500 1.1500 1.0133
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1879]
_cell_length_b [4.9963]
_cell_length_c [12.4852]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.0589]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuTeSeBr]
_chemical_formula_sum '[Cu4 Te4 Se4 Br4]'
_cell_volume [458.8379]
_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 0.1884 0.6333 0.7500 1
Te Te1 4 0.2835 0.5104 0.1442 1
Se Se2 4 0.4181 0.2039 0.3410 1
Br Br3 4 0.0845 0.6425 0.3848 1
] | 1.053 | 0.3243 |
MP | Hf(Se2Cl3)2 | data_[Hf4Se16Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P4_2/ncm]
_cell_length_a [11.1016]
_cell_length_b [11.1016]
_cell_length_c [11.1292]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [138]
_chemical_formula_structural [Hf(Se2Cl3)2]
_chemical_formula_sum '[Hf4 Se16 Cl24]'
_cell_volume [1371.6343]
_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
[
Hf Hf0 4 0.2500 0.2500 0.2500 1
Se Se1 8 0.1452 0.1452 0.7500 1
Se Se2 8 0.1603 0.3397 0.6709 1
Cl Cl3 16 0.0808 0.1954 0.1137 1
Cl Cl4 8 0.1183 0.3817 0.3632 1
] | 1.343 | 0.3712 |
MP | ZnS | data_[Zn50S50]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [12.4014]
_cell_length_b [13.5665]
_cell_length_c [13.6288]
_cell_angle_alpha [88.3519]
_cell_angle_beta [84.4004]
_cell_angle_gamma [87.1150]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ZnS]
_chemical_formula_sum '[Zn50 S50]'
_cell_volume [2278.4555]
_cell_formula_units_Z [50]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1 0.0184 0.8804 0.0279 1
Zn Zn1 1 0.0255 0.6109 0.3999 1
Zn Zn2 1 0.0351 0.3384 0.0294 1
Zn Zn3 1 0.0598 0.2041 0.3764 1
Zn Zn4 1 0.0941 0.1927 0.7581 1
Zn Zn5 1 0.1250 0.2244 0.5396 1
Zn Zn6 1 0.1436 0.4026 0.6011 1
Zn Zn7 1 0.1453 0.4659 0.8866 1
Zn Zn8 1 0.1882 0.7102 0.8500 1
Zn Zn9 1 0.1904 0.0560 0.4355 1
Zn Zn10 1 0.2041 0.9793 0.8318 1
Zn Zn11 1 0.2455 0.8014 0.4247 1
Zn Zn12 1 0.2475 0.0206 0.0502 1
Zn Zn13 1 0.2812 0.8407 0.0914 1
Zn Zn14 1 0.2918 0.2561 0.6291 1
Zn Zn15 1 0.3159 0.1791 0.9304 1
Zn Zn16 1 0.3272 0.2741 0.2566 1
Zn Zn17 1 0.3406 0.4590 0.0219 1
Zn Zn18 1 0.3565 0.5542 0.3163 1
Zn Zn19 1 0.4128 0.4392 0.4604 1
Zn Zn20 1 0.4159 0.4546 0.7890 1
Zn Zn21 1 0.4395 0.0850 0.0506 1
Zn Zn22 1 0.4549 0.8325 0.8309 1
Zn Zn23 1 0.4718 0.9714 0.6087 1
Zn Zn24 1 0.4876 0.7534 0.2142 1
Zn Zn25 1 0.5028 0.2094 0.4141 1
Zn Zn26 1 0.5137 0.9180 0.4192 1
Zn Zn27 1 0.5457 0.6318 0.8855 1
Zn Zn28 1 0.5500 0.2599 0.6651 1
Zn Zn29 1 0.5605 0.4495 0.3170 1
Zn Zn30 1 0.5931 0.5272 0.5032 1
Zn Zn31 1 0.6003 0.3639 0.9019 1
Zn Zn32 1 0.6299 0.0675 0.9924 1
Zn Zn33 1 0.6709 0.7496 0.6584 1
Zn Zn34 1 0.6848 0.7863 0.0407 1
Zn Zn35 1 0.6915 0.9026 0.4726 1
Zn Zn36 1 0.7182 0.6410 0.2897 1
Zn Zn37 1 0.7376 0.4032 0.5237 1
Zn Zn38 1 0.7689 0.4257 0.1192 1
Zn Zn39 1 0.7793 0.6121 0.4487 1
Zn Zn40 1 0.7840 0.2297 0.2350 1
Zn Zn41 1 0.8226 0.1564 0.5833 1
Zn Zn42 1 0.8465 0.1844 0.9329 1
Zn Zn43 1 0.8662 0.4316 0.8738 1
Zn Zn44 1 0.8975 0.0104 0.7674 1
Zn Zn45 1 0.9003 0.7285 0.8221 1
Zn Zn46 1 0.9341 0.8801 0.5646 1
Zn Zn47 1 0.9879 0.6543 0.0744 1
Zn Zn48 1 0.9946 0.8328 0.3001 1
Zn Zn49 1 0.9976 0.3746 0.4872 1
S S50 1 0.0612 0.6494 0.7424 1
S S51 1 0.0681 0.4934 0.7397 1
S S52 1 0.0772 0.8936 0.4275 1
S S53 1 0.0865 0.0256 0.9598 1
S S54 1 0.1270 0.4150 0.2175 1
S S55 1 0.1416 0.7442 0.0220 1
S S56 1 0.1457 0.2553 0.2245 1
S S57 1 0.1608 0.6617 0.4967 1
S S58 1 0.2221 0.5183 0.4587 1
S S59 1 0.2239 0.3325 0.9780 1
S S60 1 0.2412 0.0572 0.2488 1
S S61 1 0.2709 0.1340 0.7713 1
S S62 1 0.2858 0.8394 0.7758 1
S S63 1 0.2892 0.5639 0.8908 1
S S64 1 0.2943 0.4464 0.1957 1
S S65 1 0.3208 0.7223 0.2697 1
S S66 1 0.3333 0.2936 0.4218 1
S S67 1 0.3358 0.9351 0.4884 1
S S68 1 0.3961 0.1105 0.2282 1
S S69 1 0.4142 0.3892 0.6267 1
S S70 1 0.4485 0.6249 0.7356 1
S S71 1 0.4750 0.2847 0.8305 1
S S72 1 0.5080 0.1327 0.5638 1
S S73 1 0.5134 0.7762 0.9824 1
S S74 1 0.5212 0.4953 0.9872 1
S S75 1 0.5310 0.6637 0.5987 1
S S76 1 0.5813 0.8992 0.7186 1
S S77 1 0.6006 0.2813 0.2849 1
S S78 1 0.6442 0.5369 0.1852 1
S S79 1 0.6533 0.7962 0.2126 1
S S80 1 0.7288 0.6501 0.7993 1
S S81 1 0.7330 0.2908 0.6517 1
S S82 1 0.7435 0.3285 0.9856 1
S S83 1 0.7514 0.0819 0.8507 1
S S84 1 0.7536 0.5005 0.7600 1
S S85 1 0.7840 0.1168 0.1087 1
S S86 1 0.7995 0.7672 0.5251 1
S S87 1 0.8021 0.9793 0.1738 1
S S88 1 0.8155 0.0065 0.5155 1
S S89 1 0.8585 0.3546 0.3906 1
S S90 1 0.8644 0.1994 0.3885 1
S S91 1 0.8685 0.7751 0.9900 1
S S92 1 0.9153 0.3405 0.1689 1
S S93 1 0.9243 0.5335 0.5254 1
S S94 1 0.9643 0.6761 0.2568 1
S S95 1 0.9687 0.9580 0.1831 1
S S96 1 0.9732 0.8624 0.7281 1
S S97 1 0.9768 0.5120 0.9826 1
S S98 1 0.9862 0.2815 0.8733 1
S S99 1 0.9940 0.1171 0.6514 1
] | 0.916 | 0.2992 |
MP | Cs3FeSe3 | data_[Cs24Fe8Se24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Fe 1.8300 1.4000 0.8525
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [20.3724]
_cell_length_b [7.5959]
_cell_length_c [14.0029]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Cs3FeSe3]
_chemical_formula_sum '[Cs24 Fe8 Se24]'
_cell_volume [2166.9125]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 16 0.1769 0.1443 0.3766 1
Cs Cs1 8 0.0000 0.1240 0.6906 1
Fe Fe2 8 0.0775 0.0000 0.0000 1
Se Se3 16 0.1437 0.1284 0.1231 1
Se Se4 8 0.0000 0.2259 0.9406 1
] | 0.045 | 0.0347 |
MP | Na2SO5 | data_[Na8S4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [6.5151]
_cell_length_b [14.3867]
_cell_length_c [5.6531]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Na2SO5]
_chemical_formula_sum '[Na8 S4 O20]'
_cell_volume [529.8676]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.0000 1
Na Na1 4 0.0000 0.3048 0.7500 1
S S2 4 0.0000 0.1830 0.2500 1
O O3 16 0.1790 0.1389 0.0723 1
O O4 4 0.0000 0.1404 0.7500 1
] | 0.222 | 0.1167 |
MP | KGd(NbCl3)6 | data_[K3Gd3Nb18Cl54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Gd 1.2000 1.8000 1.0750
Nb 1.6000 1.4500 0.8200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [9.4425]
_cell_length_b [9.4425]
_cell_length_c [25.8912]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [KGd(NbCl3)6]
_chemical_formula_sum '[K3 Gd3 Nb18 Cl54]'
_cell_volume [1999.1902]
_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
[
K K0 3 0.0000 0.0000 0.7221 1
Gd Gd1 3 0.0000 0.0000 0.9986 1
Nb Nb2 9 0.0384 0.1956 0.5462 1
Nb Nb3 9 0.1773 0.7063 0.1207 1
Cl Cl4 9 0.0299 0.2481 0.9402 1
Cl Cl5 9 0.0461 0.2298 0.3910 1
Cl Cl6 9 0.0599 0.2516 0.1673 1
Cl Cl7 9 0.1155 0.7001 0.7267 1
Cl Cl8 9 0.1417 0.7257 0.4993 1
Cl Cl9 9 0.1486 0.7121 0.2759 1
] | 0.386 | 0.1724 |
MP | Rb2MgH12(SO7)2 | data_[Rb4Mg2H24S4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.2843]
_cell_length_b [12.5925]
_cell_length_c [9.2925]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9853]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb2MgH12(SO7)2]
_chemical_formula_sum '[Rb4 Mg2 H24 S4 O28]'
_cell_volume [706.9291]
_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 0.3459 0.6490 0.1275 1
Mg Mg1 2 0.0000 0.0000 0.0000 1
H H2 4 0.0048 0.1843 0.1413 1
H H3 4 0.0644 0.0965 0.2686 1
H H4 4 0.0811 0.6286 0.7391 1
H H5 4 0.3150 0.5948 0.7111 1
H H6 4 0.3316 0.1426 0.0277 1
H H7 4 0.3463 0.0546 0.9093 1
S S8 4 0.2691 0.1413 0.5972 1
O O9 4 0.0270 0.6096 0.3354 1
O O10 4 0.0579 0.1797 0.6260 1
O O11 4 0.1570 0.6110 0.6617 1
O O12 4 0.2195 0.0795 0.4555 1
O O13 4 0.3024 0.0659 0.0021 1
O O14 4 0.3920 0.0714 0.7237 1
O O15 4 0.4133 0.2344 0.5889 1
] | 5.056 | 0.6759 |
MP | GaTe | data_[Ga4Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.1346]
_cell_length_b [4.1346]
_cell_length_c [18.4256]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [GaTe]
_chemical_formula_sum '[Ga4 Te4]'
_cell_volume [272.7838]
_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 0.3333 0.6667 0.1830 1
Te Te1 4 0.3333 0.6667 0.8862 1
] | 0.785 | 0.2728 |
MP | CuH10C2(NCl2)2 | data_[Cu2H20C4N4Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.2559]
_cell_length_b [7.4535]
_cell_length_c [7.2214]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3325]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH10C2(NCl2)2]
_chemical_formula_sum '[Cu2 H20 C4 N4 Cl8]'
_cell_volume [444.3677]
_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
H H1 4 0.0549 0.0435 0.2009 1
H H2 4 0.0652 0.1950 0.0103 1
H H3 4 0.2392 0.6560 0.5387 1
H H4 4 0.2490 0.5142 0.3591 1
H H5 4 0.3187 0.0518 0.0706 1
C C6 4 0.0665 0.0526 0.0493 1
N N7 4 0.2284 0.5213 0.5013 1
Cl Cl8 4 0.2211 0.5420 0.0305 1
Cl Cl9 4 0.4600 0.2057 0.2676 1
] | 0.234 | 0.1213 |
MP | CsAuO2 | data_[Cs4Au4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Au 2.5400 1.3500 1.0700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.3460]
_cell_length_b [12.6321]
_cell_length_c [6.1615]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CsAuO2]
_chemical_formula_sum '[Cs4 Au4 O8]'
_cell_volume [416.0919]
_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 0.3086 0.7500 1
Au Au1 4 0.0000 0.0021 0.7500 1
O O2 8 0.0000 0.1062 0.0040 1
] | 1.522 | 0.3967 |
MP | Sb5PO10 | data_[Sb20P4O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.8983]
_cell_length_b [7.2810]
_cell_length_c [20.3454]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Sb5PO10]
_chemical_formula_sum '[Sb20 P4 O40]'
_cell_volume [1021.8838]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.0880 0.2365 0.1449 1
Sb Sb1 4 0.0952 0.4899 0.8040 1
Sb Sb2 4 0.1084 0.5318 0.4997 1
Sb Sb3 4 0.1240 0.7298 0.1894 1
Sb Sb4 4 0.1486 0.9717 0.8391 1
P P5 4 0.0973 0.0937 0.5273 1
O O6 4 0.0342 0.9866 0.3444 1
O O7 4 0.0694 0.6339 0.2810 1
O O8 4 0.0708 0.1739 0.5972 1
O O9 4 0.0764 0.4703 0.9941 1
O O10 4 0.1126 0.2584 0.4759 1
O O11 4 0.1241 0.6275 0.4092 1
O O12 4 0.1517 0.4508 0.7024 1
O O13 4 0.1539 0.0856 0.7468 1
O O14 4 0.2172 0.0251 0.0215 1
O O15 4 0.2310 0.7312 0.7998 1
] | 3.199 | 0.5635 |
MP | RbZr2(AsO4)3 | data_[Rb6Zr12As18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Zr 1.3300 1.5500 0.8600
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [9.1542]
_cell_length_b [9.1542]
_cell_length_c [25.6112]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [RbZr2(AsO4)3]
_chemical_formula_sum '[Rb6 Zr12 As18 O72]'
_cell_volume [1858.6686]
_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
[
Rb Rb0 6 0.0000 0.0000 0.0000 1
Zr Zr1 12 0.0000 0.0000 0.1503 1
As As2 18 0.0000 0.2812 0.2500 1
O O3 36 0.0283 0.1939 0.9002 1
O O4 36 0.0632 0.2114 0.1975 1
] | 4.192 | 0.6293 |
MP | LiVF3 | data_[Li4V4F12]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnna]
_cell_length_a [5.3724]
_cell_length_b [5.0112]
_cell_length_c [8.9088]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [52]
_chemical_formula_structural [LiVF3]
_chemical_formula_sum '[Li4 V4 F12]'
_cell_volume [239.8440]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2500 0.0000 0.6895 1
V V1 4 0.2500 0.0000 0.0946 1
F F2 8 0.0850 0.7179 0.5855 1
F F3 4 0.0524 0.7500 0.2500 1
] | 2.716 | 0.5248 |
MP | Cr(C5O2)2 | data_[Cr4C40O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.2460]
_cell_length_b [12.4479]
_cell_length_c [12.8220]
_cell_angle_alpha [70.7484]
_cell_angle_beta [88.6067]
_cell_angle_gamma [71.4327]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cr(C5O2)2]
_chemical_formula_sum '[Cr4 C40 O16]'
_cell_volume [1457.5684]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 2 0.1027 0.5350 0.0808 1
Cr Cr1 2 0.4020 0.4413 0.1016 1
C C2 2 0.1693 0.1381 0.5124 1
C C3 2 0.1714 0.9309 0.6906 1
C C4 2 0.2083 0.1140 0.4121 1
C C5 2 0.2148 0.1615 0.9268 1
C C6 2 0.2288 0.2759 0.9075 1
C C7 2 0.2335 0.8079 0.6899 1
C C8 2 0.2416 0.3518 0.9716 1
C C9 2 0.2522 0.2662 0.8008 1
C C10 2 0.2532 0.3151 0.2708 1
C C11 2 0.2538 0.6807 0.2921 1
C C12 2 0.2551 0.6654 0.9065 1
C C13 2 0.2585 0.6171 0.2122 1
C C14 2 0.2586 0.2150 0.3738 1
C C15 2 0.2612 0.6528 0.4086 1
C C16 2 0.2642 0.7640 0.8070 1
C C17 2 0.2647 0.7891 0.2982 1
C C18 2 0.2828 0.8776 0.7804 1
C C19 2 0.2929 0.1782 0.4877 1
C C20 2 0.3236 0.1372 0.8531 1
C C21 2 0.3574 0.7201 0.3998 1
O O22 2 0.1247 0.4263 0.9804 1
O O23 2 0.1363 0.3814 0.2181 1
O O24 2 0.1391 0.6224 0.1805 1
O O25 2 0.1393 0.6664 0.9419 1
O O26 2 0.3584 0.3403 0.0109 1
O O27 2 0.3716 0.3221 0.2441 1
O O28 2 0.3730 0.5845 0.9489 1
O O29 2 0.3745 0.5639 0.1848 1
] | 0.93 | 0.3019 |
MP | Sr2ZnPb | data_[Sr4Zn2Pb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Zn 1.6500 1.3500 0.8800
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [13.5699]
_cell_length_b [13.7926]
_cell_length_c [19.4893]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Sr2ZnPb]
_chemical_formula_sum '[Sr4 Zn2 Pb2]'
_cell_volume [3647.6974]
_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 0.2450 0.5000 0.5000 1
Zn Zn1 2 0.0000 0.0000 0.0000 1
Pb Pb2 2 0.0000 0.5000 0.5000 1
] | 0.151 | 0.0879 |
MP | TlSnI3 | data_[Tl4Sn4I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Sn 1.9600 1.4500 0.8300
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.6484]
_cell_length_b [15.2007]
_cell_length_c [11.9204]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [TlSnI3]
_chemical_formula_sum '[Tl4 Sn4 I12]'
_cell_volume [842.2856]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.0000 0.2460 0.2500 1
Sn Sn1 4 0.0000 0.0000 0.0000 1
I I2 8 0.0000 0.3604 0.5560 1
I I3 4 0.0000 0.0789 0.7500 1
] | 1.862 | 0.4395 |
MP | CaCeV2O8 | data_[Ca2Ce2V4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ce 1.1200 1.8500 1.0800
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [7.2967]
_cell_length_b [7.2967]
_cell_length_c [6.4308]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [CaCeV2O8]
_chemical_formula_sum '[Ca2 Ce2 V4 O16]'
_cell_volume [342.3820]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.0000 0.0000 1
Ce Ce1 2 0.0000 0.5000 0.7500 1
V V2 2 0.0000 0.0000 0.5000 1
V V3 2 0.0000 0.5000 0.2500 1
O O4 8 0.0000 0.1879 0.6672 1
O O5 8 0.0000 0.3213 0.0705 1
] | 1.574 | 0.4036 |
MP | Na3MnO3 | data_[Na12Mn4O12]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.9095]
_cell_length_b [12.4770]
_cell_length_c [6.3590]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.5717]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na3MnO3]
_chemical_formula_sum '[Na12 Mn4 O12]'
_cell_volume [399.4622]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0620 0.5995 0.7107 1
Na Na1 4 0.4384 0.7214 0.6392 1
Na Na2 4 0.4665 0.5163 0.2460 1
Mn Mn3 4 0.0906 0.1593 0.3280 1
O O4 4 0.0447 0.2316 0.5687 1
O O5 4 0.1922 0.5659 0.3858 1
O O6 4 0.4573 0.1306 0.5052 1
] | 0.7 | 0.2543 |
MP | HgP14Pb | data_[Hg4P56Pb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
P 2.1900 1.0000 0.5500
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.4238]
_cell_length_b [9.9051]
_cell_length_c [11.0818]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [HgP14Pb]
_chemical_formula_sum '[Hg4 P56 Pb4]'
_cell_volume [1473.4769]
_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
[
Hg Hg0 4 0.1862 0.2500 0.0011 1
P P1 8 0.0270 0.5766 0.8457 1
P P2 8 0.0620 0.0831 0.7107 1
P P3 8 0.0754 0.5786 0.4138 1
P P4 8 0.1349 0.0481 0.1389 1
P P5 8 0.1737 0.0773 0.3296 1
P P6 4 0.0300 0.2500 0.8379 1
P P7 4 0.0525 0.7500 0.7215 1
P P8 4 0.0836 0.2500 0.3966 1
P P9 4 0.1681 0.7500 0.3497 1
Pb Pb10 4 0.1709 0.7500 0.0945 1
] | 1.348 | 0.3719 |
MP | KCe(PO3)4 | data_[K2Ce2P8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ce 1.1200 1.8500 1.0800
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 [7.2602]
_cell_length_b [8.4754]
_cell_length_c [8.1976]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.2712]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [KCe(PO3)4]
_chemical_formula_sum '[K2 Ce2 P8 O24]'
_cell_volume [504.0269]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.2049 0.2506 0.7754 1
Ce Ce1 2 0.2697 0.4983 0.2525 1
P P2 2 0.0514 0.1246 0.3974 1
P P3 2 0.1345 0.7633 0.8953 1
P P4 2 0.3890 0.9224 0.4017 1
P P5 2 0.4951 0.1361 0.1250 1
O O6 2 0.0472 0.9170 0.8439 1
O O7 2 0.0562 0.6200 0.7788 1
O O8 2 0.0854 0.5961 0.4725 1
O O9 2 0.1220 0.7103 0.0695 1
O O10 2 0.1725 0.9659 0.3747 1
O O11 2 0.1746 0.2662 0.4202 1
O O12 2 0.3155 0.2223 0.0985 1
O O13 2 0.3467 0.7683 0.8455 1
O O14 2 0.4166 0.7642 0.3230 1
O O15 2 0.4419 0.5196 0.9995 1
O O16 2 0.4501 0.9475 0.5769 1
O O17 2 0.4986 0.5545 0.6970 1
] | 0.325 | 0.1531 |
MP | VH4(CO3)2 | data_[V4H16C8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pcca]
_cell_length_a [8.4911]
_cell_length_b [7.5271]
_cell_length_c [8.6261]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [54]
_chemical_formula_structural [VH4(CO3)2]
_chemical_formula_sum '[V4 H16 C8 O24]'
_cell_volume [551.3293]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.0000 0.2281 0.2500 1
H H1 8 0.0724 0.4011 0.6914 1
H H2 8 0.1699 0.1757 0.9272 1
C C3 8 0.2443 0.2357 0.5076 1
O O4 8 0.1049 0.2677 0.4626 1
O O5 8 0.2139 0.2746 0.1456 1
O O6 4 0.0000 0.0112 0.2500 1
O O7 4 0.0000 0.4773 0.7500 1
] | 2.995 | 0.5478 |
MP | Ti(SO4)2 | data_[Ti8S16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.1253]
_cell_length_b [13.5320]
_cell_length_c [9.1822]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Ti(SO4)2]
_chemical_formula_sum '[Ti8 S16 O64]'
_cell_volume [1133.8403]
_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
[
Ti Ti0 8 0.1086 0.1267 0.1444 1
S S1 8 0.0628 0.7171 0.0729 1
S S2 8 0.1854 0.0155 0.8410 1
O O3 8 0.0050 0.2140 0.2753 1
O O4 8 0.0172 0.6368 0.9836 1
O O5 8 0.0188 0.6825 0.5152 1
O O6 8 0.0326 0.5208 0.3108 1
O O7 8 0.1944 0.0317 0.0035 1
O O8 8 0.2172 0.0732 0.3095 1
O O9 8 0.2229 0.1006 0.7577 1
O O10 8 0.2270 0.7200 0.0973 1
] | 2.208 | 0.4772 |
MP | NaLi2B(PO4)2 | data_[Na2Li4B2P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.5029]
_cell_length_b [7.4833]
_cell_length_c [8.1102]
_cell_angle_alpha [76.6145]
_cell_angle_beta [70.5306]
_cell_angle_gamma [87.3172]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaLi2B(PO4)2]
_chemical_formula_sum '[Na2 Li4 B2 P4 O16]'
_cell_volume [306.1558]
_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 0.2537 0.8807 0.2590 1
Li Li1 2 0.1449 0.5302 0.5978 1
Li Li2 2 0.3095 0.5014 0.1420 1
B B3 2 0.2513 0.9540 0.7659 1
P P4 2 0.1451 0.2484 0.9457 1
P P5 2 0.3785 0.2262 0.4528 1
O O6 2 0.0129 0.6659 0.1741 1
O O7 2 0.0328 0.8201 0.8517 1
O O8 2 0.1988 0.0674 0.6063 1
O O9 2 0.1998 0.3761 0.4039 1
O O10 2 0.2768 0.0660 0.8904 1
O O11 2 0.3542 0.3730 0.9457 1
O O12 2 0.4144 0.7128 0.4862 1
O O13 2 0.4981 0.1378 0.2835 1
] | 5.833 | 0.7119 |
MP | Sb8(PbS5)3 | data_[Sb32Pb12S60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.5913]
_cell_length_b [11.7307]
_cell_length_c [18.1971]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.8597]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sb8(PbS5)3]
_chemical_formula_sum '[Sb32 Pb12 S60]'
_cell_volume [2886.1094]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 8 0.0890 0.0505 0.9271 1
Sb Sb1 8 0.0934 0.3180 0.3416 1
Sb Sb2 8 0.1295 0.3664 0.9991 1
Sb Sb3 8 0.1389 0.2567 0.5654 1
Pb Pb4 8 0.1898 0.0717 0.1621 1
Pb Pb5 4 0.0000 0.3746 0.7500 1
S S6 8 0.0279 0.4220 0.5888 1
S S7 8 0.0297 0.1407 0.0365 1
S S8 8 0.0653 0.1310 0.6576 1
S S9 8 0.1453 0.4549 0.2513 1
S S10 8 0.1895 0.2385 0.9028 1
S S11 8 0.2287 0.1752 0.3370 1
S S12 8 0.2359 0.4699 0.4627 1
S S13 4 0.0000 0.1839 0.2500 1
] | 1.64 | 0.4123 |
MP | Cu3P8(Se2Br)3 | data_[Cu12P32Se24Br12]
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
Se 2.5500 1.1500 1.0133
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.5935]
_cell_length_b [27.4649]
_cell_length_c [11.6269]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cu3P8(Se2Br)3]
_chemical_formula_sum '[Cu12 P32 Se24 Br12]'
_cell_volume [2105.5080]
_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 8 0.2391 0.0037 0.3611 1
Cu Cu1 4 0.2018 0.2500 0.1378 1
P P2 8 0.0986 0.1818 0.0471 1
P P3 8 0.1282 0.5696 0.9560 1
P P4 8 0.1393 0.0682 0.9254 1
P P5 8 0.1541 0.6021 0.1362 1
Se Se6 8 0.0760 0.6317 0.8333 1
Se Se7 8 0.1110 0.6830 0.1108 1
Se Se8 8 0.1567 0.6305 0.4791 1
Br Br9 8 0.1302 0.5120 0.6603 1
Br Br10 4 0.0740 0.2500 0.3403 1
] | 1.365 | 0.3744 |
MP | Ca3Be2P4(HO2)10 | data_[Ca6Be4P8H20O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Be 1.5700 1.0500 0.5900
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1457]
_cell_length_b [15.1660]
_cell_length_c [7.4055]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.8261]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca3Be2P4(HO2)10]
_chemical_formula_sum '[Ca6 Be4 P8 H20 O40]'
_cell_volume [798.4026]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0452 0.1970 0.3585 1
Ca Ca1 2 0.0000 0.0000 0.0000 1
Be Be2 4 0.4462 0.7083 0.1269 1
P P3 4 0.2327 0.6521 0.7934 1
P P4 4 0.3565 0.1516 0.0251 1
H H5 4 0.1605 0.5187 0.1444 1
H H6 4 0.2684 0.0226 0.3906 1
H H7 4 0.2727 0.5831 0.2817 1
H H8 4 0.3483 0.0835 0.5541 1
H H9 4 0.4621 0.5645 0.6246 1
O O10 4 0.0358 0.6741 0.8485 1
O O11 4 0.1427 0.5643 0.2391 1
O O12 4 0.1546 0.1387 0.0728 1
O O13 4 0.2309 0.0612 0.4884 1
O O14 4 0.2394 0.5618 0.6933 1
O O15 4 0.2728 0.7275 0.6584 1
O O16 4 0.3609 0.2395 0.9174 1
O O17 4 0.3862 0.6454 0.9561 1
O O18 4 0.4006 0.0726 0.8947 1
O O19 4 0.4949 0.6471 0.3093 1
] | 5.185 | 0.6822 |
MP | NiBPO6 | data_[Ni6B6P6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
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 [7.4162]
_cell_length_b [7.4162]
_cell_length_c [12.8584]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [NiBPO6]
_chemical_formula_sum '[Ni6 B6 P6 O36]'
_cell_volume [612.4569]
_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
[
Ni Ni0 3 0.0000 0.7627 0.1667 1
Ni Ni1 3 0.0000 0.8645 0.6667 1
B B2 6 0.2522 0.6941 0.7830 1
P P3 6 0.0658 0.7467 0.4287 1
O O4 6 0.0234 0.8111 0.0036 1
O O5 6 0.0846 0.6102 0.8610 1
O O6 6 0.0867 0.2041 0.8456 1
O O7 6 0.1787 0.4110 0.0379 1
O O8 6 0.2000 0.6550 0.1681 1
O O9 6 0.2580 0.5240 0.7261 1
] | 0.09 | 0.0594 |
MP | MnGaH4O2F5 | data_[Mn4Ga4H16O8F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Ga 1.8100 1.3000 0.7600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.6398]
_cell_length_b [10.9754]
_cell_length_c [6.6651]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [MnGaH4O2F5]
_chemical_formula_sum '[Mn4 Ga4 H16 O8 F20]'
_cell_volume [558.8615]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.0000 0.0000 1
Ga Ga1 4 0.2500 0.2500 0.7500 1
H H2 16 0.1027 0.0971 0.3821 1
O O3 8 0.0000 0.0769 0.2997 1
F F4 16 0.2151 0.1263 0.9477 1
F F5 4 0.0000 0.2500 0.6851 1
] | 3.02 | 0.5498 |
MP | Cu(CO3)2 | data_[Cu4C8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.8769]
_cell_length_b [8.3531]
_cell_length_c [10.7535]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2295]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cu(CO3)2]
_chemical_formula_sum '[Cu4 C8 O24]'
_cell_volume [688.7747]
_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 2 0.0000 0.0000 0.0000 1
Cu Cu1 2 0.5000 0.0000 0.5000 1
C C2 4 0.0909 0.6750 0.8208 1
C C3 4 0.3293 0.1405 0.9488 1
O O4 4 0.0817 0.5957 0.7291 1
O O5 4 0.0970 0.7454 0.4117 1
O O6 4 0.2106 0.1198 0.9972 1
O O7 4 0.3463 0.0446 0.6003 1
O O8 4 0.4458 0.1590 0.9000 1
O O9 4 0.4775 0.5981 0.8448 1
] | 2.663 | 0.5202 |
MP | Li4Co3Sn(PO4)4 | data_[Li4Co3Sn1P4O16]
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
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.8251]
_cell_length_b [6.0648]
_cell_length_c [10.7273]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2280]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Li4Co3Sn(PO4)4]
_chemical_formula_sum '[Li4 Co3 Sn1 P4 O16]'
_cell_volume [313.8399]
_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 0.4980 0.2542 0.4851 1
Li Li1 2 0.9961 0.2519 0.0132 1
Co Co2 1 0.4687 0.5000 0.2145 1
Co Co3 1 0.5158 0.0000 0.7890 1
Co Co4 1 0.9787 0.0000 0.2749 1
Sn Sn5 1 0.0078 0.5000 0.7165 1
P P6 1 0.1202 0.0000 0.5859 1
P P7 1 0.4136 0.0000 0.0978 1
P P8 1 0.5654 0.5000 0.9264 1
P P9 1 0.9111 0.5000 0.3883 1
O O10 2 0.2768 0.1988 0.6510 1
O O11 2 0.2810 0.2016 0.1685 1
O O12 2 0.6784 0.2923 0.8550 1
O O13 2 0.7788 0.2946 0.3202 1
O O14 1 0.2073 0.0000 0.4475 1
O O15 1 0.2288 0.5000 0.3922 1
O O16 1 0.2484 0.5000 0.9353 1
O O17 1 0.2844 0.0000 0.9637 1
O O18 1 0.7136 0.5000 0.0562 1
O O19 1 0.7326 0.0000 0.1011 1
O O20 1 0.7790 0.5000 0.5199 1
O O21 1 0.8061 0.0000 0.6046 1
] | 1.602 | 0.4073 |
MP | Al2Zn2S5 | data_[Al4Zn4S10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Zn 1.6500 1.3500 0.8800
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.6808]
_cell_length_b [3.6808]
_cell_length_c [30.3102]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Al2Zn2S5]
_chemical_formula_sum '[Al4 Zn4 S10]'
_cell_volume [355.6316]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.3333 0.6667 0.9137 1
Zn Zn1 4 0.0000 0.0000 0.2004 1
S S2 4 0.3333 0.6667 0.4461 1
S S3 4 0.3333 0.6667 0.8419 1
S S4 2 0.3333 0.6667 0.2500 1
] | 1.539 | 0.399 |
MP | KSi2N3 | data_[K4Si8N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [9.5673]
_cell_length_b [5.7029]
_cell_length_c [5.0423]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [KSi2N3]
_chemical_formula_sum '[K4 Si8 N12]'
_cell_volume [275.1165]
_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 0.3505 0.5177 1
Si Si1 8 0.1742 0.1410 0.0103 1
N N2 8 0.2382 0.1190 0.6751 1
N N3 4 0.0000 0.1724 0.0235 1
] | 3.673 | 0.5969 |
MP | Li4Ni5Sn(PO4)6 | data_[Li4Ni5Sn1P6O24]
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
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.4295]
_cell_length_b [8.5065]
_cell_length_c [8.5077]
_cell_angle_alpha [62.6533]
_cell_angle_beta [62.9441]
_cell_angle_gamma [62.8863]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Ni5Sn(PO4)6]
_chemical_formula_sum '[Li4 Ni5 Sn1 P6 O24]'
_cell_volume [458.4791]
_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 0.1492 0.7010 0.3671 1
Li Li1 1 0.2547 0.6409 0.8560 1
Li Li2 1 0.3686 0.1493 0.7033 1
Li Li3 1 0.7065 0.3617 0.1541 1
Ni Ni4 1 0.3544 0.3508 0.3513 1
Ni Ni5 1 0.5084 0.5014 0.5007 1
Ni Ni6 1 0.6433 0.6477 0.6459 1
Ni Ni7 1 0.8576 0.8535 0.8527 1
Ni Ni8 1 0.9887 0.9960 0.9973 1
Sn Sn9 1 0.1461 0.1489 0.1511 1
P P10 1 0.0568 0.4601 0.7520 1
P P11 1 0.2535 0.9464 0.5585 1
P P12 1 0.4476 0.7480 0.0440 1
P P13 1 0.5613 0.2502 0.9452 1
P P14 1 0.7499 0.0465 0.4574 1
P P15 1 0.9409 0.5588 0.2569 1
O O16 1 0.0480 0.5970 0.8263 1
O O17 1 0.0845 0.2497 0.8982 1
O O18 1 0.1017 0.5174 0.3224 1
O O19 1 0.1025 0.9247 0.7543 1
O O20 1 0.1866 0.9820 0.3981 1
O O21 1 0.2392 0.8980 0.0895 1
O O22 1 0.2487 0.4415 0.5874 1
O O23 1 0.3173 0.1046 0.5214 1
O O24 1 0.3997 0.1785 0.9857 1
O O25 1 0.4000 0.7489 0.5724 1
O O26 1 0.4445 0.5889 0.2389 1
O O27 1 0.4485 0.6918 0.8973 1
O O28 1 0.5241 0.3139 0.1038 1
O O29 1 0.5513 0.4130 0.7600 1
O O30 1 0.5910 0.2436 0.4451 1
O O31 1 0.6045 0.8205 0.9850 1
O O32 1 0.6868 0.8942 0.4841 1
O O33 1 0.7489 0.5685 0.4084 1
O O34 1 0.7521 0.0962 0.9252 1
O O35 1 0.8341 0.0078 0.5984 1
O O36 1 0.8872 0.5081 0.7023 1
O O37 1 0.8951 0.0856 0.2444 1
O O38 1 0.9399 0.7437 0.0919 1
O O39 1 0.9761 0.3978 0.1892 1
] | 1.713 | 0.4215 |
MP | NaMnCrF6 | data_[Na3Mn3Cr3F18]
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
Cr 1.6600 1.4000 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P321]
_cell_length_a [9.1624]
_cell_length_b [9.1624]
_cell_length_c [5.0907]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [150]
_chemical_formula_structural [NaMnCrF6]
_chemical_formula_sum '[Na3 Mn3 Cr3 F18]'
_cell_volume [370.1082]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 3 0.0000 0.3702 0.0000 1
Mn Mn1 3 0.0000 0.7008 0.5000 1
Cr Cr2 2 0.3333 0.6667 0.4962 1
Cr Cr3 1 0.0000 0.0000 0.0000 1
F F4 6 0.0999 0.2010 0.2213 1
F F5 6 0.1301 0.5918 0.2860 1
F F6 6 0.2252 0.4589 0.7048 1
] | 2.291 | 0.4856 |
MP | MnH30C6Se5N6 | data_[Mn4H120C24Se20N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnna]
_cell_length_a [20.5252]
_cell_length_b [12.8329]
_cell_length_c [8.8324]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [52]
_chemical_formula_structural [MnH30C6Se5N6]
_chemical_formula_sum '[Mn4 H120 C24 Se20 N24]'
_cell_volume [2326.4358]
_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 0.0807 0.2500 0.2500 1
H H1 8 0.0063 0.6877 0.0866 1
H H2 8 0.0255 0.1458 0.0078 1
H H3 8 0.0288 0.0493 0.3136 1
H H4 8 0.0299 0.6471 0.6395 1
H H5 8 0.0613 0.6738 0.9331 1
H H6 8 0.0760 0.7284 0.4278 1
H H7 8 0.0880 0.0695 0.4331 1
H H8 8 0.1014 0.5075 0.3827 1
H H9 8 0.1117 0.5828 0.2148 1
H H10 8 0.1283 0.2363 0.5392 1
H H11 8 0.1679 0.1675 0.0359 1
H H12 8 0.1681 0.0179 0.2399 1
H H13 8 0.2014 0.1121 0.4820 1
H H14 8 0.2338 0.1842 0.3273 1
H H15 8 0.2483 0.7218 0.9826 1
C C16 8 0.0378 0.7310 0.0078 1
Se Se17 8 0.0844 0.0574 0.7403 1
C C18 8 0.1164 0.5040 0.2633 1
Se Se19 8 0.1640 0.5715 0.7172 1
C C20 8 0.2137 0.1907 0.4423 1
Se Se21 4 0.2500 0.0000 0.9329 1
N N22 8 0.0017 0.1951 0.0815 1
N N23 8 0.0767 0.0733 0.3189 1
N N24 8 0.1544 0.2433 0.0559 1
] | 0.803 | 0.2766 |
MP | KRbMg30O31 | data_[K1Rb1Mg30O31]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
Mg 1.3100 1.5000 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [8.7402]
_cell_length_b [8.7402]
_cell_length_c [8.5935]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [KRbMg30O31]
_chemical_formula_sum '[K1 Rb1 Mg30 O31]'
_cell_volume [656.4680]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.0000 0.0000 0.0601 1
Rb Rb1 1 0.5000 0.5000 0.9946 1
Mg Mg2 4 0.0000 0.2475 0.7576 1
Mg Mg3 4 0.0000 0.2794 0.2474 1
Mg Mg4 4 0.2476 0.5000 0.7452 1
Mg Mg5 4 0.2479 0.2479 0.4989 1
Mg Mg6 4 0.2487 0.2487 0.9981 1
Mg Mg7 4 0.2503 0.5000 0.2501 1
Mg Mg8 2 0.0000 0.5000 0.5035 1
Mg Mg9 2 0.0000 0.5000 0.9898 1
Mg Mg10 1 0.0000 0.0000 0.5209 1
Mg Mg11 1 0.5000 0.5000 0.4979 1
O O12 4 0.0000 0.2410 0.4912 1
O O13 4 0.0000 0.2666 0.0019 1
O O14 4 0.2228 0.5000 0.0028 1
O O15 4 0.2425 0.2425 0.2484 1
O O16 4 0.2430 0.5000 0.4961 1
O O17 4 0.2490 0.2490 0.7481 1
O O18 2 0.0000 0.5000 0.2622 1
O O19 2 0.0000 0.5000 0.7400 1
O O20 1 0.0000 0.0000 0.7488 1
O O21 1 0.5000 0.5000 0.2761 1
O O22 1 0.5000 0.5000 0.7172 1
] | 2.229 | 0.4794 |
MP | YC9(BrO4)3 | data_[Y2C18Br6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.5270]
_cell_length_b [9.9147]
_cell_length_c [11.2435]
_cell_angle_alpha [66.8765]
_cell_angle_beta [69.6316]
_cell_angle_gamma [78.8863]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [YC9(BrO4)3]
_chemical_formula_sum '[Y2 C18 Br6 O24]'
_cell_volume [913.6960]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 2 0.2788 0.2610 0.2458 1
C C1 2 0.0075 0.4218 0.4145 1
C C2 2 0.0581 0.6375 0.9790 1
C C3 2 0.0606 0.3587 0.0707 1
C C4 2 0.1208 0.4824 0.5601 1
C C5 2 0.1225 0.5017 0.0476 1
C C6 2 0.1371 0.4110 0.4697 1
C C7 2 0.4129 0.0055 0.1327 1
C C8 2 0.4364 0.8694 0.1154 1
C C9 2 0.4800 0.1416 0.0124 1
Br Br10 2 0.1242 0.8150 0.9555 1
Br Br11 2 0.2742 0.4581 0.6379 1
Br Br12 2 0.3601 0.7020 0.2638 1
O O13 2 0.0278 0.3411 0.3457 1
O O14 2 0.0616 0.0730 0.6490 1
O O15 2 0.1234 0.2417 0.1348 1
O O16 2 0.1351 0.0273 0.5490 1
O O17 2 0.2298 0.4864 0.0953 1
O O18 2 0.2412 0.9246 0.5670 1
O O19 2 0.2547 0.3376 0.4250 1
O O20 2 0.3381 0.0270 0.2427 1
O O21 2 0.3767 0.0857 0.6428 1
O O22 2 0.4534 0.2596 0.0371 1
O O23 2 0.4583 0.6722 0.7654 1
O O24 2 0.4712 0.8083 0.6981 1
] | 0.003 | 0.004 |
MP | USe2O7 | data_[U4Se8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8087]
_cell_length_b [9.5909]
_cell_length_c [12.0458]
_cell_angle_alpha [109.4387]
_cell_angle_beta [92.5034]
_cell_angle_gamma [93.3150]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [USe2O7]
_chemical_formula_sum '[U4 Se8 O28]'
_cell_volume [738.8773]
_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
[
U U0 2 0.1330 0.6542 0.2409 1
U U1 2 0.4230 0.0489 0.2402 1
Se Se2 2 0.0403 0.2390 0.1213 1
Se Se3 2 0.0717 0.9608 0.6550 1
Se Se4 2 0.3446 0.2477 0.6543 1
Se Se5 2 0.4891 0.3654 0.1226 1
O O6 2 0.0195 0.5866 0.8083 1
O O7 2 0.1090 0.9237 0.2818 1
O O8 2 0.1147 0.6838 0.3961 1
O O9 2 0.1523 0.1908 0.2326 1
O O10 2 0.1570 0.6317 0.0874 1
O O11 2 0.1968 0.0711 0.5756 1
O O12 2 0.2066 0.3161 0.7719 1
O O13 2 0.2404 0.9893 0.7698 1
O O14 2 0.2558 0.2696 0.0429 1
O O15 2 0.3699 0.9396 0.0868 1
O O16 2 0.4023 0.5061 0.2354 1
O O17 2 0.4361 0.7520 0.8092 1
O O18 2 0.4583 0.8167 0.2873 1
O O19 2 0.4673 0.1532 0.3959 1
] | 2.203 | 0.4767 |
MP | Y2TeS2 | data_[Y4Te2S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Te 2.1000 1.4000 1.2933
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.2310]
_cell_length_b [5.3538]
_cell_length_c [13.5560]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Y2TeS2]
_chemical_formula_sum '[Y4 Te2 S4]'
_cell_volume [307.0749]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.0000 0.5000 0.3348 1
Te Te1 2 0.0000 0.0000 0.0000 1
S S2 4 0.0000 0.0000 0.2945 1
] | 1.865 | 0.4398 |
MP | Sm4FeS7 | data_[Sm8Fe2S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Fe 1.8300 1.4000 0.8525
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [9.7024]
_cell_length_b [9.7024]
_cell_length_c [6.8371]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Sm4FeS7]
_chemical_formula_sum '[Sm8 Fe2 S14]'
_cell_volume [557.3905]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 6 0.1515 0.3746 0.2240 1
Sm Sm1 2 0.3333 0.6667 0.6758 1
Fe Fe2 2 0.0000 0.0000 0.0589 1
S S3 6 0.0718 0.5631 0.4589 1
S S4 6 0.0991 0.2302 0.8294 1
S S5 2 0.3333 0.6667 0.0614 1
] | 0.519 | 0.2101 |
MP | KFe2P2O11 | data_[K4Fe8P8O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.4192]
_cell_length_b [9.9319]
_cell_length_c [12.1640]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.2556]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KFe2P2O11]
_chemical_formula_sum '[K4 Fe8 P8 O44]'
_cell_volume [893.5801]
_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 0.3791 0.6909 0.9873 1
Fe Fe1 4 0.0247 0.5523 0.3992 1
Fe Fe2 4 0.2872 0.2489 0.6031 1
P P3 4 0.1510 0.1785 0.7878 1
P P4 4 0.3679 0.5314 0.7166 1
O O5 4 0.0160 0.7321 0.3171 1
O O6 4 0.0456 0.0824 0.4520 1
O O7 4 0.0723 0.1242 0.0133 1
O O8 4 0.0930 0.0350 0.7960 1
O O9 4 0.1027 0.5936 0.0742 1
O O10 4 0.2305 0.5121 0.7480 1
O O11 4 0.2668 0.1637 0.7381 1
O O12 4 0.2719 0.2410 0.9360 1
O O13 4 0.2801 0.6010 0.5739 1
O O14 4 0.4505 0.1078 0.2241 1
O O15 4 0.4795 0.1163 0.6587 1
] | 0.02 | 0.0183 |
MP | CdCN2 | data_[Cd3C3N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.6105]
_cell_length_b [3.6105]
_cell_length_c [14.6345]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CdCN2]
_chemical_formula_sum '[Cd3 C3 N6]'
_cell_volume [165.2134]
_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
[
Cd Cd0 3 0.0000 0.0000 0.0000 1
C C1 3 -0.0000 -0.0000 0.5000 1
N N2 6 0.0000 0.0000 0.4155 1
] | 2.308 | 0.4873 |
MP | Li2PbO3 | data_[Li8Pb4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [5.4758]
_cell_length_b [9.4194]
_cell_length_c [5.5320]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.4358]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2PbO3]
_chemical_formula_sum '[Li8 Pb4 O12]'
_cell_volume [267.3782]
_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 0.2538 0.2500 1
Li Li1 4 0.0000 0.4202 0.7500 1
Pb Pb2 4 0.0000 0.0896 0.7500 1
O O3 8 0.2421 0.0799 0.5085 1
O O4 4 0.2500 0.2500 0.0000 1
] | 1.044 | 0.3228 |
MP | PH6NO4 | data_[P4H24N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [7.3873]
_cell_length_b [7.3873]
_cell_length_c [7.9485]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [PH6NO4]
_chemical_formula_sum '[P4 H24 N4 O16]'
_cell_volume [433.7637]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.0000 0.0000 0.0000 1
H H1 16 0.0195 0.1146 0.4261 1
H H2 8 0.1453 0.7500 0.1250 1
N N3 4 0.0000 0.0000 0.5000 1
O O4 16 0.0876 0.1512 0.8907 1
] | 5.506 | 0.6974 |
MP | Na2MnPHO3F4 | data_[Na4Mn2P2H2O6F8]
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
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.8509]
_cell_length_b [7.9738]
_cell_length_c [7.0490]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9425]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na2MnPHO3F4]
_chemical_formula_sum '[Na4 Mn2 P2 H2 O6 F8]'
_cell_volume [311.0568]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.0000 0.0000 1
Na Na1 2 0.0190 0.7500 0.5409 1
Mn Mn2 2 0.5000 0.0000 0.5000 1
P P3 2 0.4559 0.2500 0.8811 1
H H4 2 0.4153 0.2500 0.1857 1
O O5 4 0.4199 0.0888 0.7656 1
O O6 2 0.3103 0.2500 0.0351 1
F F7 4 0.1325 0.0172 0.3352 1
F F8 2 0.2643 0.7500 0.9704 1
F F9 2 0.4385 0.7500 0.6052 1
] | 2.994 | 0.5478 |
MP | CoH9(CN2)3 | data_[Co6H54C18N36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [10.9904]
_cell_length_b [10.9904]
_cell_length_c [10.9142]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [CoH9(CN2)3]
_chemical_formula_sum '[Co6 H54 C18 N36]'
_cell_volume [1141.6936]
_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
[
Co Co0 3 0.0000 0.0000 0.0000 1
Co Co1 3 0.0000 0.0000 0.5000 1
H H2 18 0.0181 0.7849 0.4343 1
H H3 18 0.0281 0.8769 0.3119 1
H H4 18 0.1011 0.8742 0.6249 1
C C5 18 0.0229 0.1492 0.0995 1
N N6 18 0.0224 0.1572 0.6053 1
N N7 18 0.0395 0.2416 0.1644 1
] | 2.889 | 0.5393 |
MP | In5S5Cl | data_[In10S10Cl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.0729]
_cell_length_b [3.9797]
_cell_length_c [15.3211]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.9725]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [In5S5Cl]
_chemical_formula_sum '[In10 S10 Cl2]'
_cell_volume [551.8791]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 2 0.0444 0.2500 0.6435 1
In In1 2 0.1342 0.2500 0.0634 1
In In2 2 0.2368 0.7500 0.2913 1
In In3 2 0.3425 0.7500 0.5537 1
In In4 2 0.3790 0.2500 0.8433 1
S S5 2 0.0336 0.2500 0.9000 1
S S6 2 0.1667 0.2500 0.4991 1
S S7 2 0.2090 0.7500 0.7016 1
S S8 2 0.3179 0.2500 0.1992 1
S S9 2 0.4661 0.7500 0.4008 1
Cl Cl10 2 0.3274 0.7500 0.0055 1
] | 1.229 | 0.3537 |
MP | Ca2VFe4BiO12 | data_[Ca8V4Fe16Bi4O48]
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
Fe 1.8300 1.4000 0.8525
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.9255]
_cell_length_b [10.9416]
_cell_length_c [10.9589]
_cell_angle_alpha [109.6226]
_cell_angle_beta [109.3520]
_cell_angle_gamma [109.3363]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca2VFe4BiO12]
_chemical_formula_sum '[Ca8 V4 Fe16 Bi4 O48]'
_cell_volume [1009.7534]
_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 2 0.1244 0.8755 0.7526 1
Ca Ca1 2 0.2501 0.1244 0.3726 1
Ca Ca2 2 0.2510 0.6245 0.8758 1
Ca Ca3 2 0.3783 0.7544 0.6259 1
V V4 1 0.0000 0.0000 0.5000 1
V V5 1 0.0000 0.5000 0.5000 1
V V6 1 0.5000 0.0000 0.0000 1
V V7 1 0.5000 0.5000 0.5000 1
Fe Fe8 2 0.1250 0.7488 0.3770 1
Fe Fe9 2 0.1252 0.3717 0.2522 1
Fe Fe10 2 0.2488 0.3742 0.6250 1
Fe Fe11 2 0.2538 0.8770 0.1286 1
Fe Fe12 2 0.3724 0.1222 0.7508 1
Fe Fe13 2 0.3771 0.2498 0.1280 1
Fe Fe14 1 0.0000 0.0000 0.0000 1
Fe Fe15 1 0.0000 0.5000 0.0000 1
Fe Fe16 1 0.5000 0.0000 0.5000 1
Fe Fe17 1 0.5000 0.5000 0.0000 1
Bi Bi18 2 0.1224 0.2510 0.8818 1
Bi Bi19 2 0.3726 0.6347 0.2475 1
O O20 2 0.0182 0.6121 0.6891 1
O O21 2 0.0215 0.4015 0.8210 1
O O22 2 0.0793 0.9062 0.3908 1
O O23 2 0.0801 0.1771 0.2051 1
O O24 2 0.0941 0.9141 0.1207 1
O O25 2 0.0960 0.1716 0.4853 1
O O26 2 0.1131 0.6895 0.5195 1
O O27 2 0.1183 0.4132 0.0946 1
O O28 2 0.1697 0.0741 0.6892 1
O O29 2 0.1804 0.0978 0.9772 1
O O30 2 0.1880 0.5161 0.6102 1
O O31 2 0.2078 0.6775 0.0847 1
O O32 2 0.2986 0.4207 0.8210 1
O O33 2 0.3132 0.8890 0.9841 1
O O34 2 0.3208 0.7936 0.4172 1
O O35 2 0.3279 0.5159 0.4065 1
O O36 2 0.3775 0.4005 0.0797 1
O O37 2 0.3846 0.9804 0.8106 1
O O38 2 0.4038 0.3880 0.5764 1
O O39 2 0.4049 0.0274 0.3235 1
O O40 2 0.4178 0.1209 0.5986 1
O O41 2 0.4256 0.3124 0.3302 1
O O42 2 0.4767 0.6798 0.0993 1
O O43 2 0.4806 0.8097 0.8856 1
] | 1.096 | 0.3318 |
MP | Zr(MoO4)2 | data_[Zr1Mo2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.9599]
_cell_length_b [5.9599]
_cell_length_c [6.5814]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Zr(MoO4)2]
_chemical_formula_sum '[Zr1 Mo2 O8]'
_cell_volume [202.4507]
_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 0.0000 0.0000 1
Mo Mo1 2 0.3333 0.6667 0.2758 1
O O2 6 0.1673 0.3345 0.1828 1
O O3 2 0.3333 0.6667 0.5381 1
] | 3.118 | 0.5574 |
MP | Na4CO4 | data_[Na12C3O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [6.2565]
_cell_length_b [6.2565]
_cell_length_c [11.7149]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Na4CO4]
_chemical_formula_sum '[Na12 C3 O12]'
_cell_volume [397.1366]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 9 0.1726 0.3452 0.4006 1
Na Na1 3 0.0000 0.0000 0.1771 1
C C2 3 0.0000 0.0000 0.9602 1
O O3 9 0.0827 0.5414 0.6698 1
O O4 3 0.0000 0.0000 0.8431 1
] | 1.542 | 0.3994 |
MP | Ga2O3 | data_[Ga32O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [10.0357]
_cell_length_b [10.0446]
_cell_length_c [10.0711]
_cell_angle_alpha [86.9726]
_cell_angle_beta [89.4896]
_cell_angle_gamma [89.7037]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ga2O3]
_chemical_formula_sum '[Ga32 O48]'
_cell_volume [1013.7510]
_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
[
Ga Ga0 1 0.0037 0.5048 0.0926 1
Ga Ga1 1 0.0100 0.2774 0.8666 1
Ga Ga2 1 0.0187 0.1600 0.1368 1
Ga Ga3 1 0.0337 0.9276 0.0034 1
Ga Ga4 1 0.0381 0.6607 0.8118 1
Ga Ga5 1 0.1002 0.3619 0.3644 1
Ga Ga6 1 0.1671 0.9370 0.6614 1
Ga Ga7 1 0.1693 0.8937 0.2424 1
Ga Ga8 1 0.2372 0.4691 0.8576 1
Ga Ga9 1 0.2646 0.5825 0.2206 1
Ga Ga10 1 0.3286 0.1685 0.2916 1
Ga Ga11 1 0.3327 0.0567 0.0345 1
Ga Ga12 1 0.3375 0.6945 0.6435 1
Ga Ga13 1 0.4116 0.1393 0.6861 1
Ga Ga14 1 0.4235 0.3760 0.4750 1
Ga Ga15 1 0.4286 0.9012 0.4597 1
Ga Ga16 1 0.4615 0.6603 0.9429 1
Ga Ga17 1 0.5068 0.6730 0.3026 1
Ga Ga18 1 0.5429 0.3920 0.7556 1
Ga Ga19 1 0.5721 0.8750 0.7589 1
Ga Ga20 1 0.6084 0.2032 0.2253 1
Ga Ga21 1 0.6458 0.0271 0.9885 1
Ga Ga22 1 0.6596 0.6366 0.5466 1
Ga Ga23 1 0.7423 0.8986 0.2863 1
Ga Ga24 1 0.7471 0.3778 0.0189 1
Ga Ga25 1 0.7582 0.1393 0.7185 1
Ga Ga26 1 0.7664 0.4605 0.3275 1
Ga Ga27 1 0.7806 0.7343 0.9988 1
Ga Ga28 1 0.8451 0.1698 0.4238 1
Ga Ga29 1 0.8583 0.8634 0.5825 1
Ga Ga30 1 0.9171 0.4367 0.6196 1
Ga Ga31 1 0.9844 0.6439 0.4046 1
O O32 1 0.0014 0.9645 0.1887 1
O O33 1 0.0156 0.8303 0.6817 1
O O34 1 0.0664 0.4780 0.4972 1
O O35 1 0.1331 0.5852 0.9731 1
O O36 1 0.1449 0.7124 0.2966 1
O O37 1 0.1591 0.4390 0.1968 1
O O38 1 0.1871 0.2998 0.8744 1
O O39 1 0.2008 0.5990 0.7178 1
O O40 1 0.2066 0.1583 0.1383 1
O O41 1 0.2188 0.9008 0.0516 1
O O42 1 0.2384 0.0744 0.7336 1
O O43 1 0.2533 0.2744 0.4181 1
O O44 1 0.2551 0.8371 0.5467 1
O O45 1 0.2990 0.9812 0.3374 1
O O46 1 0.3786 0.3241 0.6548 1
O O47 1 0.3888 0.5282 0.3532 1
O O48 1 0.4084 0.7733 0.7920 1
O O49 1 0.4122 0.6653 0.1283 1
O O50 1 0.4189 0.4942 0.8797 1
O O51 1 0.4533 0.1326 0.1545 1
O O52 1 0.4713 0.0096 0.9212 1
O O53 1 0.4714 0.7142 0.5138 1
O O54 1 0.4920 0.9907 0.6068 1
O O55 1 0.4994 0.2363 0.3800 1
O O56 1 0.5551 0.8582 0.3166 1
O O57 1 0.5710 0.4783 0.5870 1
O O58 1 0.5881 0.2070 0.7320 1
O O59 1 0.6244 0.7393 0.9082 1
O O60 1 0.6741 0.6175 0.3530 1
O O61 1 0.6764 0.3787 0.1974 1
O O62 1 0.6814 0.4320 0.8615 1
O O63 1 0.6954 0.7933 0.6370 1
O O64 1 0.7018 0.1824 0.0534 1
O O65 1 0.7212 0.9829 0.8233 1
O O66 1 0.7306 0.0814 0.3166 1
O O67 1 0.7361 0.8841 0.1015 1
O O68 1 0.8050 0.3416 0.4747 1
O O69 1 0.8271 0.5634 0.0461 1
O O70 1 0.8443 0.0529 0.5740 1
O O71 1 0.8514 0.6037 0.5479 1
O O72 1 0.8815 0.8250 0.4001 1
O O73 1 0.8979 0.2620 0.7222 1
O O74 1 0.9319 0.5281 0.2746 1
O O75 1 0.9424 0.3302 0.0434 1
O O76 1 0.9508 0.7861 0.9316 1
O O77 1 0.9644 0.4953 0.7863 1
O O78 1 0.9878 0.1003 0.9552 1
O O79 1 0.9901 0.2185 0.3141 1
] | 1.83 | 0.4357 |
MP | RbMo2P3O13 | data_[Rb4Mo8P12O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
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 [6.4958]
_cell_length_b [19.7260]
_cell_length_c [9.9271]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.0683]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [RbMo2P3O13]
_chemical_formula_sum '[Rb4 Mo8 P12 O52]'
_cell_volume [1216.0008]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.2144 0.4817 0.6267 1
Rb Rb1 2 0.2247 0.6621 0.0153 1
Mo Mo2 2 0.0635 0.2820 0.3916 1
Mo Mo3 2 0.1410 0.9937 0.0718 1
Mo Mo4 2 0.3623 0.3190 0.9461 1
Mo Mo5 2 0.4399 0.0365 0.6265 1
P P6 2 0.0129 0.5692 0.2842 1
P P7 2 0.0953 0.8343 0.9594 1
P P8 2 0.2436 0.1917 0.7074 1
P P9 2 0.2606 0.1252 0.3061 1
P P10 2 0.4025 0.4815 0.0293 1
P P11 2 0.4810 0.7479 0.6984 1
O O12 2 0.0288 0.1497 0.7093 1
O O13 2 0.0367 0.0508 0.8703 1
O O14 2 0.0484 0.7978 0.8172 1
O O15 2 0.0598 0.3062 0.9623 1
O O16 2 0.0675 0.3644 0.4444 1
O O17 2 0.0774 0.9118 0.9380 1
O O18 2 0.0943 0.1746 0.3293 1
O O19 2 0.1220 0.0330 0.6335 1
O O20 2 0.1684 0.2453 0.5949 1
O O21 2 0.1768 0.5031 0.9338 1
O O22 2 0.1773 0.0911 0.1604 1
O O23 2 0.2087 0.9495 0.2262 1
O O24 2 0.2435 0.7545 0.6136 1
O O25 2 0.2504 0.5614 0.3710 1
O O26 2 0.2859 0.3641 0.7922 1
O O27 2 0.3214 0.8117 0.0501 1
O O28 2 0.3308 0.2227 0.8552 1
O O29 2 0.3358 0.0706 0.4191 1
O O30 2 0.3773 0.2827 0.3795 1
O O31 2 0.4063 0.1415 0.6814 1
O O32 2 0.4175 0.4061 0.0698 1
O O33 2 0.4441 0.9537 0.5782 1
O O34 2 0.4473 0.0020 0.0596 1
O O35 2 0.4545 0.5263 0.1618 1
O O36 2 0.4697 0.2664 0.1464 1
O O37 2 0.4756 0.1664 0.3053 1
] | 2.279 | 0.4844 |
MP | K3BP3(HO4)3 | data_[K24B8P24H24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [25.4048]
_cell_length_b [7.5917]
_cell_length_c [14.4078]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.8861]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K3BP3(HO4)3]
_chemical_formula_sum '[K24 B8 P24 H24 O96]'
_cell_volume [2433.0471]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0483 0.0471 0.6553 1
K K1 8 0.1060 0.3152 0.4614 1
K K2 8 0.2324 0.4933 0.4116 1
B B3 8 0.1696 0.2701 0.1607 1
P P4 8 0.0761 0.4010 0.1955 1
P P5 8 0.1067 0.1322 0.9581 1
P P6 8 0.2426 0.9768 0.8117 1
H H7 8 0.0450 0.4834 0.0349 1
H H8 8 0.0749 0.3445 0.8343 1
H H9 8 0.1799 0.0888 0.8663 1
O O10 8 0.0188 0.3005 0.1621 1
O O11 8 0.0580 0.2455 0.8608 1
O O12 8 0.0651 0.4541 0.6026 1
O O13 8 0.0728 0.0076 0.9919 1
O O14 8 0.1037 0.4942 0.7981 1
O O15 8 0.1248 0.7332 0.6981 1
O O16 8 0.1427 0.2800 0.0445 1
O O17 8 0.1494 0.0397 0.9264 1
O O18 8 0.2041 0.1267 0.8273 1
O O19 8 0.2043 0.1044 0.1976 1
O O20 8 0.2080 0.5727 0.7050 1
O O21 8 0.2336 0.3459 0.5990 1
] | 4.853 | 0.6657 |
MP | LiVP2HO8 | data_[Li2V2P4H2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.8607]
_cell_length_b [7.4736]
_cell_length_c [7.9923]
_cell_angle_alpha [89.8660]
_cell_angle_beta [89.9341]
_cell_angle_gamma [74.4360]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiVP2HO8]
_chemical_formula_sum '[Li2 V2 P4 H2 O16]'
_cell_volume [279.6887]
_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 0.3968 0.1489 0.8695 1
Li Li1 1 0.9077 0.6472 0.6326 1
V V2 1 0.4916 0.0017 0.4909 1
V V3 1 0.9892 0.5075 0.0102 1
P P4 1 0.1351 0.7326 0.3492 1
P P5 1 0.3685 0.7686 0.8477 1
P P6 1 0.6278 0.2383 0.1555 1
P P7 1 0.8702 0.2639 0.6545 1
H H8 1 0.5136 0.4950 0.5042 1
H H9 1 0.9648 0.0104 0.0100 1
O O10 1 0.0451 0.6829 0.1748 1
O O11 1 0.1329 0.1430 0.5554 1
O O12 1 0.1575 0.6463 0.8295 1
O O13 1 0.2393 0.9488 0.9402 1
O O14 1 0.2607 0.5603 0.4558 1
O O15 1 0.3310 0.8638 0.3289 1
O O16 1 0.3596 0.3447 0.0522 1
O O17 1 0.4891 0.8094 0.6767 1
O O18 1 0.5414 0.1842 0.3283 1
O O19 1 0.6343 0.6457 0.9464 1
O O20 1 0.6532 0.1469 0.6735 1
O O21 1 0.7420 0.4467 0.5597 1
O O22 1 0.7480 0.0607 0.0482 1
O O23 1 0.8323 0.3622 0.1719 1
O O24 1 0.8615 0.8438 0.4492 1
O O25 1 0.9870 0.3126 0.8229 1
] | 1.435 | 0.3846 |
MP | CsSnI3 | data_[Cs2Sn2I6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sn 1.9600 1.4500 0.8300
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [8.8177]
_cell_length_b [8.8177]
_cell_length_c [6.3081]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [CsSnI3]
_chemical_formula_sum '[Cs2 Sn2 I6]'
_cell_volume [490.4612]
_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 0.5000 0.0000 1
Sn Sn1 2 0.0000 0.0000 0.5000 1
I I2 4 0.2098 0.7098 0.5000 1
I I3 2 0.0000 0.0000 0.0000 1
] | 0.554 | 0.2192 |
MP | Sb2O3 | data_[Sb16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.6134]
_cell_length_b [7.7772]
_cell_length_c [12.0679]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Sb2O3]
_chemical_formula_sum '[Sb16 O24]'
_cell_volume [714.5476]
_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
[
Sb Sb0 4 0.0016 0.9963 0.2596 1
Sb Sb1 4 0.0251 0.4312 0.7422 1
Sb Sb2 4 0.2264 0.7514 0.4836 1
Sb Sb3 4 0.2355 0.7210 0.0155 1
O O4 4 0.0221 0.6492 0.1059 1
O O5 4 0.0594 0.3117 0.8884 1
O O6 4 0.0601 0.7830 0.3553 1
O O7 4 0.1166 0.2298 0.6493 1
O O8 4 0.1458 0.5084 0.5021 1
O O9 4 0.2468 0.5706 0.7493 1
] | 2.337 | 0.4901 |
MP | Li4CuNi3O8 | data_[Li8Cu2Ni6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.5158]
_cell_length_b [5.5744]
_cell_length_c [5.7260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.2074]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li4CuNi3O8]
_chemical_formula_sum '[Li8 Cu2 Ni6 O16]'
_cell_volume [284.0017]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2500 0.2500 0.0000 1
Li Li1 2 0.0000 0.0000 0.5000 1
Li Li2 2 0.0000 0.5000 0.5000 1
Cu Cu3 2 0.0000 0.0000 0.0000 1
Ni Ni4 4 0.2500 0.2500 0.5000 1
Ni Ni5 2 0.0000 0.5000 0.0000 1
O O6 8 0.0035 0.2450 0.2265 1
O O7 4 0.2261 0.5000 0.6997 1
O O8 4 0.2469 0.5000 0.2671 1
] | 0.036 | 0.0291 |
MP | Mn4P4O13 | data_[Mn16P16O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7224]
_cell_length_b [7.4770]
_cell_length_c [20.7228]
_cell_angle_alpha [92.9901]
_cell_angle_beta [97.7018]
_cell_angle_gamma [99.4523]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mn4P4O13]
_chemical_formula_sum '[Mn16 P16 O52]'
_cell_volume [1015.2564]
_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 2 0.0017 0.0137 0.2042 1
Mn Mn1 2 0.1203 0.8757 0.9557 1
Mn Mn2 2 0.1425 0.8733 0.5484 1
Mn Mn3 2 0.2315 0.7504 0.7020 1
Mn Mn4 2 0.2471 0.7366 0.2955 1
Mn Mn5 2 0.3778 0.6388 0.4543 1
Mn Mn6 2 0.3875 0.6166 0.0490 1
Mn Mn7 2 0.4828 0.5017 0.2020 1
P P8 2 0.0379 0.5368 0.8330 1
P P9 2 0.0895 0.3369 0.9154 1
P P10 2 0.1444 0.4394 0.5684 1
P P11 2 0.2308 0.1856 0.6815 1
P P12 2 0.2882 0.2890 0.3329 1
P P13 2 0.3377 0.0864 0.4169 1
P P14 2 0.3948 0.1883 0.0671 1
P P15 2 0.4794 0.9350 0.1810 1
O O16 2 0.0307 0.7283 0.8649 1
O O17 2 0.0523 0.1856 0.7210 1
O O18 2 0.0622 0.6556 0.4688 1
O O19 2 0.0817 0.2102 0.2901 1
O O20 2 0.0869 0.6713 0.0431 1
O O21 2 0.0946 0.1451 0.8844 1
O O22 2 0.1382 0.6245 0.6033 1
O O23 2 0.1625 0.0768 0.4592 1
O O24 2 0.1692 0.5380 0.2102 1
O O25 2 0.1871 0.3119 0.6248 1
O O26 2 0.1886 0.1009 0.0274 1
O O27 2 0.2129 0.5502 0.7904 1
O O28 2 0.2368 0.9998 0.6470 1
O O29 2 0.2807 0.4809 0.3637 1
O O30 2 0.2954 0.4216 0.9564 1
O O31 2 0.3010 0.9366 0.2204 1
O O32 2 0.3148 0.9674 0.7820 1
O O33 2 0.3234 0.4400 0.5292 1
O O34 2 0.3449 0.8943 0.3862 1
O O35 2 0.3864 0.3724 0.1017 1
O O36 2 0.4283 0.8099 0.9733 1
O O37 2 0.4339 0.0585 0.1227 1
O O38 2 0.4373 0.2805 0.7185 1
O O39 2 0.4558 0.8355 0.5401 1
O O40 2 0.4634 0.2988 0.2907 1
O O41 2 0.4859 0.7492 0.1474 1
] | 3.671 | 0.5968 |
MP | Co3B7IO13 | data_[Co12B28I4O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
B 2.0400 0.8500 0.4100
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [9.3801]
_cell_length_b [8.4358]
_cell_length_c [12.9448]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Co3B7IO13]
_chemical_formula_sum '[Co12 B28 I4 O52]'
_cell_volume [1024.2929]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.0377 0.5008 0.0161 1
Co Co1 4 0.1888 0.2094 0.7208 1
Co Co2 4 0.2488 0.8541 0.7429 1
B B3 4 0.0034 0.1495 0.5579 1
B B4 4 0.0152 0.0298 0.2269 1
B B5 4 0.0195 0.8221 0.5591 1
B B6 4 0.1276 0.0266 0.9138 1
B B7 4 0.2113 0.5386 0.3735 1
B B8 4 0.2278 0.2703 0.9868 1
B B9 4 0.2424 0.7788 0.9662 1
I I10 4 0.0450 0.4461 0.2734 1
O O11 4 0.0097 0.8624 0.1754 1
O O12 4 0.0215 0.0167 0.0086 1
O O13 4 0.0653 0.9621 0.8216 1
O O14 4 0.0681 0.8602 0.6613 1
O O15 4 0.1040 0.7318 0.0183 1
O O16 4 0.1097 0.2853 0.0630 1
O O17 4 0.1243 0.7180 0.5105 1
O O18 4 0.1464 0.2247 0.5475 1
O O19 4 0.1647 0.0599 0.2328 1
O O20 4 0.1737 0.1907 0.8962 1
O O21 4 0.2403 0.4470 0.9516 1
O O22 4 0.2431 0.6864 0.8553 1
O O23 4 0.2499 0.9379 0.9444 1
] | 1.69 | 0.4186 |
MP | La6OsI10 | data_[La6Os1I10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Os 2.2000 1.3000 0.6730
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.1905]
_cell_length_b [10.1371]
_cell_length_c [10.1652]
_cell_angle_alpha [107.6862]
_cell_angle_beta [97.2293]
_cell_angle_gamma [105.4786]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [La6OsI10]
_chemical_formula_sum '[La6 Os1 I10]'
_cell_volume [755.0105]
_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 2 0.1372 0.8646 0.3207 1
La La1 2 0.3828 0.9568 0.7366 1
La La2 2 0.4683 0.2832 0.5842 1
Os Os3 1 0.5000 0.0000 0.5000 1
I I4 2 0.0460 0.1810 0.4121 1
I I5 2 0.1440 0.5408 0.2281 1
I I6 2 0.2410 0.9145 0.0386 1
I I7 2 0.2932 0.2621 0.8518 1
I I8 2 0.4141 0.6298 0.6806 1
] | 0.088 | 0.0584 |
MP | Cr3(FeO6)2 | data_[Cr12Fe8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [12.5291]
_cell_length_b [9.1207]
_cell_length_c [9.0133]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Cr3(FeO6)2]
_chemical_formula_sum '[Cr12 Fe8 O48]'
_cell_volume [1029.9974]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 8 0.1438 0.1028 0.8938 1
Cr Cr1 4 0.0000 0.4624 0.2500 1
Fe Fe2 8 0.1230 0.2505 0.5302 1
O O3 8 0.0198 0.1509 0.9356 1
O O4 8 0.0683 0.4320 0.6340 1
O O5 8 0.0849 0.3558 0.3424 1
O O6 8 0.1588 0.0786 0.4012 1
O O7 8 0.1727 0.1601 0.7234 1
O O8 8 0.2269 0.1776 0.0170 1
] | 1.786 | 0.4305 |
MP | Hf2CoCu | data_[Hf4Co2Cu2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Co 1.8800 1.3500 0.7683
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.4261]
_cell_length_b [9.6328]
_cell_length_c [13.1339]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Hf2CoCu]
_chemical_formula_sum '[Hf4 Co2 Cu2]'
_cell_volume [1192.5554]
_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
[
Hf Hf0 4 0.0000 0.2229 0.0000 1
Co Co1 2 0.0000 0.0000 0.0000 1
Cu Cu2 2 0.0000 0.5000 0.0000 1
] | 0.085 | 0.0569 |
MP | Ba2NbFeO6 | data_[Ba8Nb4Fe4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Nb 1.6000 1.4500 0.8200
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.2157]
_cell_length_b [8.2157]
_cell_length_c [8.2157]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2NbFeO6]
_chemical_formula_sum '[Ba8 Nb4 Fe4 O24]'
_cell_volume [554.5344]
_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
Nb Nb1 4 0.0000 0.0000 0.0000 1
Fe Fe2 4 0.0000 0.0000 0.5000 1
O O3 24 0.0000 0.0000 0.2472 1
] | 1.455 | 0.3874 |
MP | LiFe3P4O15 | data_[Li4Fe12P16O60]
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 [Pc]
_cell_length_a [6.4418]
_cell_length_b [10.8118]
_cell_length_c [17.4558]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2001]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [LiFe3P4O15]
_chemical_formula_sum '[Li4 Fe12 P16 O60]'
_cell_volume [1215.4837]
_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 0.1702 0.1947 0.5064 1
Li Li1 2 0.5941 0.4068 0.9195 1
Fe Fe2 2 0.1901 0.4913 0.2516 1
Fe Fe3 2 0.3946 0.2578 0.1587 1
Fe Fe4 2 0.4185 0.2569 0.6350 1
Fe Fe5 2 0.6859 0.0084 0.7459 1
Fe Fe6 2 0.9128 0.2252 0.8551 1
Fe Fe7 2 0.9186 0.2394 0.3650 1
P P8 2 0.0531 0.4913 0.9241 1
P P9 2 0.3463 0.4863 0.0543 1
P P10 2 0.4082 0.2459 0.7957 1
P P11 2 0.4196 0.2264 0.3215 1
P P12 2 0.5325 0.0110 0.0735 1
P P13 2 0.8305 0.0187 0.9402 1
P P14 2 0.9039 0.2533 0.2042 1
P P15 2 0.9168 0.2735 0.6804 1
O O16 2 0.0875 0.2312 0.1529 1
O O17 2 0.0974 0.2388 0.6286 1
O O18 2 0.1327 0.4523 0.0075 1
O O19 2 0.2122 0.2217 0.8405 1
O O20 2 0.2310 0.2063 0.3723 1
O O21 2 0.2325 0.4905 0.8669 1
O O22 2 0.3022 0.4423 0.1376 1
O O23 2 0.3663 0.3726 0.5499 1
O O24 2 0.3822 0.3595 0.7384 1
O O25 2 0.3834 0.3404 0.2657 1
O O26 2 0.3984 0.1248 0.0843 1
O O27 2 0.4062 0.1095 0.5661 1
O O28 2 0.4488 0.1202 0.2608 1
O O29 2 0.4538 0.1402 0.7365 1
O O30 2 0.5179 0.4121 0.0203 1
O O31 2 0.5934 0.2691 0.8500 1
O O32 2 0.6149 0.2468 0.3715 1
O O33 2 0.6301 0.0291 0.9910 1
O O34 2 0.7008 0.2793 0.1611 1
O O35 2 0.7062 0.0002 0.6345 1
O O36 2 0.7147 0.2888 0.6336 1
O O37 2 0.7476 0.0356 0.8569 1
O O38 2 0.8803 0.1393 0.2616 1
O O39 2 0.8838 0.1681 0.7432 1
O O40 2 0.8909 0.3931 0.9022 1
O O41 2 0.9317 0.1078 0.4526 1
O O42 2 0.9532 0.3811 0.4331 1
O O43 2 0.9565 0.3577 0.2659 1
O O44 2 0.9640 0.3929 0.7276 1
O O45 2 0.9649 0.1334 0.9546 1
] | 2.131 | 0.4693 |
MP | Li3NbS4 | data_[Li96Nb32S128]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [25.5272]
_cell_length_b [26.6045]
_cell_length_c [7.5761]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Li3NbS4]
_chemical_formula_sum '[Li96 Nb32 S128]'
_cell_volume [5145.1966]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 16 0.0008 0.2542 0.5187 1
Li Li1 16 0.0251 0.3765 0.7302 1
Li Li2 16 0.0945 0.1392 0.3980 1
Li Li3 16 0.1124 0.3426 0.1772 1
Li Li4 16 0.1215 0.4712 0.2239 1
Li Li5 8 0.0000 0.0000 0.4793 1
Li Li6 8 0.0000 0.0000 0.9932 1
Nb Nb7 16 0.0098 0.1152 0.8015 1
Nb Nb8 16 0.1222 0.0061 0.2975 1
S S9 16 0.0023 0.1584 0.5429 1
S S10 16 0.0493 0.0548 0.2519 1
S S11 16 0.0507 0.1637 0.0072 1
S S12 16 0.0568 0.0433 0.7492 1
S S13 16 0.0706 0.4055 0.4186 1
S S14 16 0.0720 0.2881 0.7537 1
S S15 16 0.0806 0.2514 0.2916 1
S S16 16 0.0953 0.4290 0.9017 1
] | 2.063 | 0.462 |
MP | Li3TiV3O8 | data_[Li9Ti3V9O24]
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 [R-3m]
_cell_length_a [5.9801]
_cell_length_b [5.9801]
_cell_length_c [14.8271]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li3TiV3O8]
_chemical_formula_sum '[Li9 Ti3 V9 O24]'
_cell_volume [459.2045]
_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 9 0.0000 0.5000 0.5000 1
Ti Ti1 3 0.0000 0.0000 0.0000 1
V V2 9 0.0000 0.5000 0.0000 1
O O3 18 0.0136 0.5068 0.7391 1
O O4 6 0.0000 0.0000 0.2568 1
] | 1.604 | 0.4076 |
MP | La2Ta3(SO4)2 | data_[La8Ta12S8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ta 1.5000 1.4500 0.8200
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [9.9650]
_cell_length_b [11.8978]
_cell_length_c [7.7004]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [La2Ta3(SO4)2]
_chemical_formula_sum '[La8 Ta12 S8 O32]'
_cell_volume [912.9683]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.2069 0.3356 0.0000 1
La La1 4 0.2299 0.3453 0.5000 1
Ta Ta2 8 0.1364 0.5809 0.2502 1
Ta Ta3 4 0.0000 0.0000 0.2864 1
S S4 4 0.0179 0.1531 0.5000 1
S S5 4 0.0189 0.1322 0.0000 1
O O6 8 0.0562 0.3970 0.2555 1
O O7 8 0.1970 0.9750 0.2654 1
O O8 8 0.2131 0.7234 0.2500 1
O O9 4 0.1340 0.5536 0.0000 1
O O10 4 0.1510 0.5492 0.5000 1
] | 0.797 | 0.2753 |
MP | Ca4Al6SO16 | data_[Ca8Al12S2O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [9.3223]
_cell_length_b [9.3223]
_cell_length_c [9.3380]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Ca4Al6SO16]
_chemical_formula_sum '[Ca8 Al12 S2 O32]'
_cell_volume [811.5154]
_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 8 0.2057 0.7841 0.2097 1
Al Al1 8 0.0016 0.7497 0.5015 1
Al Al2 2 0.0000 0.5000 0.2500 1
Al Al3 2 0.0000 0.5000 0.7500 1
S S4 2 0.0000 0.0000 0.0000 1
O O5 8 0.0021 0.8689 0.0913 1
O O6 8 0.0509 0.3476 0.3493 1
O O7 8 0.0573 0.6542 0.6555 1
O O8 8 0.1532 0.1546 0.5543 1
] | 4.5 | 0.6469 |
MP | Ba3Nb6(Si2O13)2 | data_[Ba3Nb6Si4O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Nb 1.6000 1.4500 0.8200
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [9.1814]
_cell_length_b [9.1814]
_cell_length_c [7.8509]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Ba3Nb6(Si2O13)2]
_chemical_formula_sum '[Ba3 Nb6 Si4 O26]'
_cell_volume [573.1476]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 3 0.0000 0.5999 0.5000 1
Nb Nb1 6 0.0000 0.2388 0.2443 1
Si Si2 4 0.3333 0.6667 0.2058 1
O O3 12 0.1841 0.4888 0.2839 1
O O4 6 0.0000 0.8240 0.2348 1
O O5 3 0.0000 0.2309 0.5000 1
O O6 3 0.0000 0.2789 0.0000 1
O O7 2 0.3333 0.6667 0.0000 1
] | 2.281 | 0.4846 |
MP | NaMnO2 | data_[Na2Mn2O4]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.7449]
_cell_length_b [2.9154]
_cell_length_c [5.8697]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.0887]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NaMnO2]
_chemical_formula_sum '[Na2 Mn2 O4]'
_cell_volume [90.4327]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.5000 0.0000 1
Mn Mn1 2 0.0000 0.0000 0.5000 1
O O2 4 0.2065 0.5000 0.7053 1
] | 1.223 | 0.3527 |
MP | Li2FeOF3 | data_[Li8Fe4O4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.9603]
_cell_length_b [2.9803]
_cell_length_c [10.4533]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.3507]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li2FeOF3]
_chemical_formula_sum '[Li8 Fe4 O4 F12]'
_cell_volume [303.1162]
_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 0.2251 0.5000 0.3876 1
Li Li1 2 0.0000 0.5000 0.0000 1
Li Li2 2 0.0000 0.5000 0.5000 1
Fe Fe3 4 0.2273 0.5000 0.8717 1
O O4 4 0.1380 0.0000 0.9442 1
F F5 4 0.1298 0.0000 0.4505 1
F F6 4 0.1401 0.5000 0.1708 1
F F7 4 0.1505 0.5000 0.6879 1
] | 2.397 | 0.4959 |
MP | InGaSnO5 | data_[In4Ga4Sn4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Ga 1.8100 1.3000 0.7600
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [11.0550]
_cell_length_b [3.2602]
_cell_length_c [12.0185]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.0558]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [InGaSnO5]
_chemical_formula_sum '[In4 Ga4 Sn4 O20]'
_cell_volume [427.7680]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 2 0.3034 0.5000 0.0769 1
In In1 2 0.3817 0.0000 0.3288 1
Ga Ga2 2 0.0852 0.5000 0.2633 1
Ga Ga3 2 0.4003 0.0000 0.8483 1
Sn Sn4 2 0.3113 0.5000 0.5929 1
Sn Sn5 1 0.0000 0.0000 0.0000 1
Sn Sn6 1 0.0000 0.0000 0.5000 1
O O7 2 0.0009 0.5000 0.1156 1
O O8 2 0.0489 0.0000 0.3335 1
O O9 2 0.1164 0.5000 0.5470 1
O O10 2 0.1850 0.0000 0.0308 1
O O11 2 0.2542 0.5000 0.2569 1
O O12 2 0.3012 0.0000 0.7062 1
O O13 2 0.3135 0.0000 0.4857 1
O O14 2 0.3703 0.5000 0.9159 1
O O15 2 0.4275 0.0000 0.1488 1
O O16 2 0.4966 0.5000 0.6394 1
] | 1.869 | 0.4403 |
MP | Sr14(SnAs4)3 | data_[Sr42Sn9As36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sn 1.9600 1.4500 0.8300
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [13.2123]
_cell_length_b [13.2123]
_cell_length_c [17.4511]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Sr14(SnAs4)3]
_chemical_formula_sum '[Sr42 Sn9 As36]'
_cell_volume [2638.2063]
_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 9 0.1105 0.3745 0.9104 1
Sr Sr1 9 0.1176 0.7372 0.6463 1
Sr Sr2 9 0.1182 0.7394 0.1528 1
Sr Sr3 9 0.1445 0.4043 0.3930 1
Sr Sr4 3 0.0000 0.0000 0.1874 1
Sr Sr5 3 0.0000 0.0000 0.4007 1
Sn Sn6 3 0.0000 0.0000 0.0003 1
Sn Sn7 3 0.0000 0.0000 0.6101 1
Sn Sn8 3 0.0000 0.0000 0.8361 1
As As9 9 0.0378 0.2045 0.0595 1
As As10 9 0.0424 0.8269 0.3000 1
As As11 9 0.0477 0.2110 0.5402 1
As As12 9 0.0547 0.8361 0.8046 1
] | 0.913 | 0.2986 |
MP | Li7VGeO8 | data_[Li14V2Ge2O16]
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
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.4104]
_cell_length_b [6.4030]
_cell_length_c [10.8552]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9189]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Li7VGeO8]
_chemical_formula_sum '[Li14 V2 Ge2 O16]'
_cell_volume [376.0093]
_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 0.0680 0.1904 0.1661 1
Li Li1 2 0.1671 0.2695 0.6620 1
Li Li2 2 0.4151 0.2958 0.1803 1
Li Li3 2 0.6872 0.2483 0.8244 1
Li Li4 2 0.8084 0.2524 0.3489 1
Li Li5 1 0.1718 0.5000 0.4319 1
Li Li6 1 0.3248 0.5000 0.9230 1
Li Li7 1 0.6564 0.0000 0.0654 1
Li Li8 1 0.7989 0.0000 0.5841 1
V V9 1 0.1723 0.0000 0.9157 1
V V10 1 0.3247 0.0000 0.4084 1
Ge Ge11 1 0.6791 0.5000 0.5867 1
Ge Ge12 1 0.8372 0.5000 0.0746 1
O O13 2 0.2164 0.2218 0.3256 1
O O14 2 0.2852 0.2185 0.8434 1
O O15 2 0.7460 0.2689 0.1583 1
O O16 2 0.7980 0.2718 0.6607 1
O O17 1 0.1716 0.5000 0.0934 1
O O18 1 0.2061 0.0000 0.5527 1
O O19 1 0.2779 0.0000 0.0762 1
O O20 1 0.3490 0.5000 0.5865 1
O O21 1 0.6473 0.0000 0.4093 1
O O22 1 0.6964 0.5000 0.9304 1
O O23 1 0.8005 0.5000 0.4342 1
O O24 1 0.8500 0.0000 0.9144 1
] | 2.764 | 0.5289 |
MP | TiCrCuS4 | data_[Ti4Cr4Cu4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Cr 1.6600 1.4000 0.9400
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [6.8478]
_cell_length_b [12.3309]
_cell_length_c [5.8544]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [TiCrCuS4]
_chemical_formula_sum '[Ti4 Cr4 Cu4 S16]'
_cell_volume [494.3426]
_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 0.2500 0.2500 0.5000 1
Cr Cr1 4 0.0000 0.2460 0.9953 1
Cu Cu2 2 0.0000 0.0000 0.3566 1
Cu Cu3 2 0.0000 0.5000 0.0328 1
S S4 8 0.2489 0.1347 0.1613 1
S S5 4 0.0000 0.1351 0.6605 1
S S6 4 0.0000 0.3618 0.3225 1
] | 0.103 | 0.0659 |
MP | La5(SiN3)3 | data_[La40Si24N72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [10.7250]
_cell_length_b [11.4587]
_cell_length_c [16.0817]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [La5(SiN3)3]
_chemical_formula_sum '[La40 Si24 N72]'
_cell_volume [1976.3570]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 16 0.2094 0.2442 0.8693 1
La La1 8 0.0000 0.0032 0.1137 1
La La2 8 0.0000 0.0192 0.6621 1
La La3 8 0.2078 0.5000 0.0000 1
Si Si4 8 0.0000 0.2212 0.2262 1
Si Si5 8 0.0000 0.2380 0.0171 1
Si Si6 8 0.2500 0.0338 0.2500 1
N N7 16 0.1246 0.1290 0.2426 1
N N8 16 0.1314 0.1466 0.9997 1
N N9 16 0.2377 0.0374 0.6543 1
N N10 8 0.0000 0.1358 0.4549 1
N N11 8 0.0000 0.1630 0.7947 1
N N12 8 0.0000 0.2306 0.6241 1
] | 1.965 | 0.4513 |
MP | Ba5As3ClO12 | data_[Ba10As6Cl2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
As 2.1800 1.1500 0.6600
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [10.7934]
_cell_length_b [10.7934]
_cell_length_c [7.8325]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Ba5As3ClO12]
_chemical_formula_sum '[Ba10 As6 Cl2 O24]'
_cell_volume [790.2212]
_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 6 0.0055 0.2542 0.2500 1
Ba Ba1 4 0.3333 0.6667 0.0015 1
As As2 6 0.0340 0.4062 0.7500 1
Cl Cl3 2 0.0000 0.0000 0.0000 1
O O4 12 0.0930 0.3556 0.5729 1
O O5 6 0.1226 0.5916 0.7500 1
O O6 6 0.1493 0.6670 0.2500 1
] | 3.996 | 0.6175 |
MP | Zn(C2N3)2 | data_[Zn4C16N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.7079]
_cell_length_b [7.6923]
_cell_length_c [12.1368]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Zn(C2N3)2]
_chemical_formula_sum '[Zn4 C16 N24]'
_cell_volume [719.6089]
_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 0.2309 0.7500 0.6516 1
C C1 8 0.2229 0.6011 0.2722 1
C C2 4 0.0817 0.7500 0.9775 1
C C3 4 0.1220 0.2500 0.4747 1
N N4 8 0.2377 0.5415 0.7468 1
N N5 4 0.0178 0.7500 0.5638 1
N N6 4 0.0604 0.2500 0.0576 1
N N7 4 0.1719 0.7500 0.3076 1
N N8 4 0.2309 0.7500 0.0253 1
] | 4.763 | 0.661 |
MP | Li3CoNi3O8 | data_[Li9Co3Ni9O24]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.6444]
_cell_length_b [5.7746]
_cell_length_c [14.3258]
_cell_angle_alpha [89.0680]
_cell_angle_beta [89.9360]
_cell_angle_gamma [60.9513]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3CoNi3O8]
_chemical_formula_sum '[Li9 Co3 Ni9 O24]'
_cell_volume [408.1382]
_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 0.1660 0.6671 0.6669 1
Li Li1 2 0.3308 0.8369 0.3340 1
Li Li2 2 0.3337 0.3331 0.3318 1
Li Li3 1 0.0000 0.0000 0.0000 1
Li Li4 1 0.5000 0.0000 0.0000 1
Li Li5 1 0.5000 0.5000 0.0000 1
Co Co6 2 0.1670 0.1682 0.1633 1
Co Co7 1 0.5000 0.5000 0.5000 1
Ni Ni8 2 0.1650 0.6675 0.1666 1
Ni Ni9 2 0.3313 0.3329 0.8335 1
Ni Ni10 2 0.3317 0.8339 0.8306 1
Ni Ni11 1 0.0000 0.0000 0.5000 1
Ni Ni12 1 0.0000 0.5000 0.5000 1
Ni Ni13 1 0.5000 0.0000 0.5000 1
O O14 2 0.0074 0.9732 0.7590 1
O O15 2 0.0283 0.4717 0.2343 1
O O16 2 0.1634 0.6879 0.9051 1
O O17 2 0.1670 0.1417 0.9011 1
O O18 2 0.1718 0.1484 0.4279 1
O O19 2 0.1830 0.6576 0.4281 1
O O20 2 0.3101 0.8540 0.0940 1
O O21 2 0.3225 0.3596 0.5735 1
O O22 2 0.3567 0.8126 0.5703 1
O O23 2 0.3602 0.3082 0.0917 1
O O24 2 0.4801 0.0218 0.2374 1
O O25 2 0.4943 0.4863 0.2387 1
] | 0.095 | 0.0619 |
MP | Rb3Nb6SBr17 | data_[Rb12Nb24S4Br68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Nb 1.6000 1.4500 0.8200
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.8245]
_cell_length_b [19.3808]
_cell_length_c [9.5959]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2884]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Rb3Nb6SBr17]
_chemical_formula_sum '[Rb12 Nb24 S4 Br68]'
_cell_volume [3314.0774]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.2213 0.0533 0.6678 1
Rb Rb1 4 0.0000 0.4555 0.7500 1
Nb Nb2 8 0.0161 0.1803 0.0197 1
Nb Nb3 8 0.0714 0.3113 0.1436 1
Nb Nb4 8 0.1244 0.1770 0.2619 1
S S5 4 0.0000 0.2226 0.2500 1
Br Br6 8 0.0585 0.0684 0.3895 1
Br Br7 8 0.0636 0.3746 0.3954 1
Br Br8 8 0.0790 0.2803 0.8807 1
Br Br9 8 0.1253 0.2244 0.5254 1
Br Br10 8 0.1278 0.4373 0.0622 1
Br Br11 8 0.1432 0.1120 0.0233 1
Br Br12 8 0.2122 0.2772 0.1836 1
Br Br13 8 0.2464 0.3907 0.6656 1
Br Br14 4 0.0000 0.1185 0.7500 1
] | 0.583 | 0.2266 |
MP | K2SmAuCl6 | data_[K8Sm4Au4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sm 1.1700 1.8500 1.2290
Au 2.5400 1.3500 1.0700
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.8471]
_cell_length_b [10.8471]
_cell_length_c [10.8471]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2SmAuCl6]
_chemical_formula_sum '[K8 Sm4 Au4 Cl24]'
_cell_volume [1276.2490]
_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
Sm Sm1 4 0.0000 0.0000 0.0000 1
Au Au2 4 0.0000 0.0000 0.5000 1
Cl Cl3 24 0.0000 0.0000 0.2476 1
] | 2.28 | 0.4845 |
MP | HfP2O7 | data_[Hf2P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0333]
_cell_length_b [7.1533]
_cell_length_c [8.4407]
_cell_angle_alpha [91.3315]
_cell_angle_beta [92.8510]
_cell_angle_gamma [107.1657]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [HfP2O7]
_chemical_formula_sum '[Hf2 P4 O14]'
_cell_volume [289.7806]
_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
[
Hf Hf0 1 0.0000 0.0000 0.0000 1
Hf Hf1 1 0.5000 0.5000 0.5000 1
P P2 2 0.1217 0.7508 0.6909 1
P P3 2 0.4747 0.8646 0.2380 1
O O4 2 0.0423 0.7663 0.8631 1
O O5 2 0.1293 0.2927 0.4278 1
O O6 2 0.2205 0.9313 0.1922 1
O O7 2 0.2943 0.6099 0.6704 1
O O8 2 0.3150 0.9659 0.6473 1
O O9 2 0.3680 0.1626 0.9079 1
O O10 2 0.4003 0.6854 0.3389 1
] | 5.315 | 0.6885 |
MP | CdH8C4(NCl)2 | data_[Cd4H32C16N8Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.6425]
_cell_length_b [13.4942]
_cell_length_c [6.8143]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4488]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CdH8C4(NCl)2]
_chemical_formula_sum '[Cd4 H32 C16 N8 Cl8]'
_cell_volume [886.3801]
_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
[
Cd Cd0 4 0.0000 0.0587 0.2500 1
H H1 8 0.0011 0.2665 0.5304 1
H H2 8 0.0994 0.3226 0.3419 1
H H3 8 0.1713 0.4041 0.6413 1
H H4 8 0.1870 0.2912 0.7743 1
C C5 8 0.1065 0.2741 0.4740 1
C C6 8 0.2013 0.3261 0.6281 1
N N7 8 0.1525 0.1795 0.4053 1
Cl Cl8 8 0.1581 0.0764 0.9317 1
] | 0.283 | 0.1389 |
MP | Cu(NO3)2 | data_[Cu12N24O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [14.3376]
_cell_length_b [7.6241]
_cell_length_c [13.1003]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Cu(NO3)2]
_chemical_formula_sum '[Cu12 N24 O72]'
_cell_volume [1432.0086]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 8 0.1857 0.1751 0.7031 1
Cu Cu1 4 0.0000 0.5000 0.0000 1
N N2 8 0.1126 0.2924 0.8809 1
N N3 8 0.1391 0.1563 0.1952 1
N N4 8 0.1413 0.2546 0.5071 1
O O5 8 0.0785 0.3912 0.8163 1
O O6 8 0.0891 0.0170 0.1898 1
O O7 8 0.0930 0.3058 0.9766 1
O O8 8 0.0949 0.3538 0.5708 1
O O9 8 0.1080 0.3044 0.1885 1
O O10 8 0.1262 0.2573 0.4151 1
O O11 8 0.1697 0.1694 0.8566 1
O O12 8 0.2026 0.1554 0.5485 1
O O13 8 0.2286 0.1239 0.2092 1
] | 0.565 | 0.222 |
MP | Cs2Cd3(B4O7)4 | data_[Cs8Cd12B64O112]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cd 1.6900 1.5500 1.0900
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [21.8974]
_cell_length_b [7.7962]
_cell_length_c [13.5984]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7795]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cs2Cd3(B4O7)4]
_chemical_formula_sum '[Cs8 Cd12 B64 O112]'
_cell_volume [2321.2727]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2485 0.0102 0.5924 1
Cd Cd1 8 0.0008 0.2432 0.8995 1
Cd Cd2 4 0.0000 0.2573 0.2500 1
B B3 8 0.0700 0.4190 0.4212 1
B B4 8 0.0758 0.0826 0.0861 1
B B5 8 0.0872 0.0907 0.4192 1
B B6 8 0.0919 0.4206 0.0858 1
B B7 8 0.0943 0.4178 0.7502 1
B B8 8 0.0946 0.0754 0.7574 1
B B9 8 0.1870 0.0331 0.3443 1
B B10 8 0.1890 0.4835 0.6599 1
O O11 8 0.0616 0.2545 0.4576 1
O O12 8 0.0618 0.0482 0.3212 1
O O13 8 0.0648 0.4558 0.6539 1
O O14 8 0.0682 0.4419 0.9836 1
O O15 8 0.0690 0.0531 0.9865 1
O O16 8 0.0727 0.4429 0.3210 1
O O17 8 0.0748 0.2500 0.7860 1
O O18 8 0.0751 0.2462 0.1230 1
O O19 8 0.0771 0.0547 0.6503 1
O O20 8 0.1542 0.1054 0.4190 1
O O21 8 0.1592 0.4364 0.0834 1
O O22 8 0.1613 0.4300 0.7436 1
O O23 8 0.1614 0.0502 0.7660 1
O O24 8 0.2495 0.0519 0.3530 1
] | 4.553 | 0.6498 |
MP | LiCu2C2O7 | data_[Li4Cu8C8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.0961]
_cell_length_b [5.6758]
_cell_length_c [9.9599]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.2949]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiCu2C2O7]
_chemical_formula_sum '[Li4 Cu8 C8 O28]'
_cell_volume [531.7661]
_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 0.4838 0.0662 0.2491 1
Cu Cu1 4 0.0270 0.1338 0.2861 1
Cu Cu2 4 0.1208 0.6617 0.5313 1
C C3 4 0.2193 0.1267 0.6856 1
C C4 4 0.3593 0.7478 0.4540 1
O O5 4 0.0182 0.0748 0.8855 1
O O6 4 0.1215 0.5447 0.1398 1
O O7 4 0.1987 0.2108 0.2672 1
O O8 4 0.2177 0.7403 0.9149 1
O O9 4 0.3249 0.1353 0.6495 1
O O10 4 0.4044 0.7037 0.8541 1
O O11 4 0.4345 0.6888 0.5816 1
] | 0.014 | 0.0138 |
MP | Mg7Si2(H3O7)2 | data_[Mg14Si4H12O28]
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
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [7.9681]
_cell_length_b [7.9681]
_cell_length_c [9.6660]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Mg7Si2(H3O7)2]
_chemical_formula_sum '[Mg14 Si4 H12 O28]'
_cell_volume [531.4839]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 6 0.0184 0.7743 0.1129 1
Mg Mg1 6 0.0834 0.6306 0.3876 1
Mg Mg2 2 0.3333 0.6667 0.1020 1
Si Si3 2 0.0000 0.0000 0.4016 1
Si Si4 2 0.3333 0.6667 0.6739 1
H H5 6 0.0343 0.3563 0.2389 1
H H6 6 0.1640 0.7073 0.9049 1
O O7 6 0.0276 0.8276 0.4768 1
O O8 6 0.0970 0.6211 0.9837 1
O O9 6 0.1596 0.4541 0.7325 1
O O10 6 0.1751 0.4371 0.2387 1
O O11 2 0.0000 0.0000 0.2325 1
O O12 2 0.3333 0.6667 0.4998 1
] | 4.558 | 0.65 |
MP | InBP2H5NO9 | data_[In2B2P4H10N2O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3761]
_cell_length_b [8.5116]
_cell_length_c [8.5839]
_cell_angle_alpha [87.2746]
_cell_angle_beta [80.6045]
_cell_angle_gamma [86.7345]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [InBP2H5NO9]
_chemical_formula_sum '[In2 B2 P4 H10 N2 O18]'
_cell_volume [386.6058]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 2 0.2770 0.6825 0.7929 1
B B1 2 0.1071 0.7747 0.4364 1
P P2 2 0.1955 0.0840 0.3104 1
P P3 2 0.2199 0.5711 0.1892 1
H H4 2 0.1456 0.1174 0.9979 1
H H5 2 0.1639 0.2203 0.8233 1
H H6 2 0.3565 0.0593 0.8392 1
H H7 2 0.3994 0.2231 0.9334 1
H H8 2 0.4199 0.6402 0.4682 1
N N9 2 0.2665 0.1550 0.8982 1
O O10 2 0.0226 0.8965 0.7864 1
O O11 2 0.0395 0.6684 0.3199 1
O O12 2 0.0765 0.4316 0.1535 1
O O13 2 0.1308 0.1740 0.4679 1
O O14 2 0.2485 0.9060 0.3511 1
O O15 2 0.2758 0.6899 0.5357 1
O O16 2 0.2828 0.6865 0.0441 1
O O17 2 0.4449 0.1382 0.2172 1
O O18 2 0.4662 0.5211 0.2553 1
] | 4.076 | 0.6224 |
MP | KInSe2 | data_[K4In4Se8]
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
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [7.5444]
_cell_length_b [7.5444]
_cell_length_c [9.7376]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [KInSe2]
_chemical_formula_sum '[K4 In4 Se8]'
_cell_volume [554.2484]
_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 0.0000 0.0000 1
In In1 4 0.0000 0.0000 0.5000 1
Se Se2 8 0.1806 0.2500 0.6250 1
] | 1.542 | 0.3994 |
MP | Li2VP2O7 | data_[Li4V2P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0396]
_cell_length_b [6.9701]
_cell_length_c [8.4159]
_cell_angle_alpha [67.0142]
_cell_angle_beta [87.9193]
_cell_angle_gamma [88.1178]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2VP2O7]
_chemical_formula_sum '[Li4 V2 P4 O14]'
_cell_volume [271.9154]
_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 0.2289 0.7989 0.5604 1
Li Li1 2 0.2887 0.8345 0.0017 1
V V2 2 0.2441 0.2230 0.7231 1
P P3 2 0.2217 0.1155 0.1794 1
P P4 2 0.2796 0.4497 0.3063 1
O O5 2 0.0794 0.9154 0.7811 1
O O6 2 0.1268 0.6558 0.2200 1
O O7 2 0.1377 0.2913 0.4655 1
O O8 2 0.2851 0.3491 0.1603 1
O O9 2 0.3027 0.1243 0.9993 1
O O10 2 0.3940 0.9588 0.3208 1
O O11 2 0.4278 0.5214 0.6670 1
] | 3.14 | 0.5591 |
MP | Mn2O3 | data_[Mn8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.4548]
_cell_length_b [5.4798]
_cell_length_c [5.4453]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.4695]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Mn2O3]
_chemical_formula_sum '[Mn8 O12]'
_cell_volume [217.4423]
_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 8 0.0957 0.2527 0.0472 1
O O1 8 0.1519 0.3768 0.7553 1
O O2 4 0.0000 0.0853 0.2500 1
] | 0.351 | 0.1615 |
MP | ScTaO4 | data_[Sc2Ta2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [4.8480]
_cell_length_b [5.7491]
_cell_length_c [5.1552]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4856]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [ScTaO4]
_chemical_formula_sum '[Sc2 Ta2 O8]'
_cell_volume [143.6369]
_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
[
Sc Sc0 2 0.5000 0.3229 0.7500 1
Ta Ta1 2 0.0000 0.1772 0.2500 1
O O2 4 0.2175 0.1073 0.9352 1
O O3 4 0.2649 0.3835 0.4050 1
] | 4.028 | 0.6195 |
MP | Hf3N4 | data_[Hf9N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.4092]
_cell_length_b [3.4092]
_cell_length_c [25.2348]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Hf3N4]
_chemical_formula_sum '[Hf9 N12]'
_cell_volume [253.9993]
_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
[
Hf Hf0 6 0.0000 0.0000 0.2220 1
Hf Hf1 3 0.0000 0.0000 0.0000 1
N N2 6 0.0000 0.0000 0.1323 1
N N3 6 0.0000 0.0000 0.3781 1
] | 1.092 | 0.3311 |
MP | Nb2ZnN4 | data_[Nb16Zn8N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Zn 1.6500 1.3500 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [8.8196]
_cell_length_b [8.8196]
_cell_length_c [8.8196]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Nb2ZnN4]
_chemical_formula_sum '[Nb16 Zn8 N32]'
_cell_volume [686.0312]
_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
[
Nb Nb0 16 0.1250 0.1250 0.1250 1
Zn Zn1 8 0.0000 0.0000 0.5000 1
N N2 32 0.1149 0.1149 0.8851 1
] | 0.002 | 0.0029 |
MP | RbGd3F10 | data_[Rb8Gd24F80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Gd 1.2000 1.8000 1.0750
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.9204]
_cell_length_b [11.9204]
_cell_length_c [11.9204]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [RbGd3F10]
_chemical_formula_sum '[Rb8 Gd24 F80]'
_cell_volume [1693.8344]
_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 0.2500 0.2500 0.2500 1
Gd Gd1 24 0.0000 0.0000 0.2404 1
F F2 48 0.0000 0.1648 0.3352 1
F F3 32 0.1113 0.1113 0.1113 1
] | 4.388 | 0.6406 |
MP | Ca5As3O12F | data_[Ca10As6O24F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0417]
_cell_length_b [9.7812]
_cell_length_c [9.8399]
_cell_angle_alpha [60.3078]
_cell_angle_beta [88.6766]
_cell_angle_gamma [89.3537]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca5As3O12F]
_chemical_formula_sum '[Ca10 As6 O24 F2]'
_cell_volume [588.5926]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0030 0.6482 0.6911 1
Ca Ca1 2 0.2399 0.7635 0.0014 1
Ca Ca2 2 0.2517 0.9993 0.2420 1
Ca Ca3 2 0.2612 0.2450 0.7540 1
Ca Ca4 2 0.4974 0.6850 0.6535 1
As As5 2 0.2403 0.6064 0.3712 1
As As6 2 0.2416 0.0260 0.6033 1
As As7 2 0.2674 0.3713 0.0265 1
O O8 2 0.0409 0.6364 0.2606 1
O O9 2 0.0601 0.2642 0.0881 1
O O10 2 0.0706 0.0776 0.6964 1
O O11 2 0.2146 0.1269 0.4026 1
O O12 2 0.2281 0.6826 0.4947 1
O O13 2 0.2461 0.8260 0.6830 1
O O14 2 0.2738 0.4759 0.1257 1
O O15 2 0.2743 0.4865 0.8267 1
O O16 2 0.2762 0.4054 0.4697 1
O O17 2 0.4156 0.7043 0.2329 1
O O18 2 0.4472 0.2344 0.0972 1
O O19 2 0.4512 0.0973 0.6318 1
F F20 2 0.2462 0.0093 0.9973 1
] | 3.952 | 0.6148 |
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