Database
stringclasses 1
value | Reduced Formula
stringlengths 1
25
| CIF
stringlengths 762
8.74k
| Bandgap (eV)
stringlengths 3
6
| Energy Above Hull (eV)
stringlengths 3
5
| norm_Bandgap (eV)
stringlengths 3
6
| norm_Energy Above Hull (eV)
stringlengths 3
6
|
|---|---|---|---|---|---|---|
MP | SmH18(IO3)3 | data_[Sm2H36I6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
H 2.2000 0.2500 0.0000
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [8.0761]
_cell_length_b [11.5998]
_cell_length_c [8.9771]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [SmH18(IO3)3]
_chemical_formula_sum '[Sm2 H36 I6 O18]'
_cell_volume [840.9920]
_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 2 0.0000 0.5000 0.3359 1
H H1 8 0.2098 0.1702 0.6306 1
H H2 8 0.2148 0.1003 0.4807 1
H H3 8 0.2204 0.0676 0.8836 1
H H4 4 0.0000 0.2336 0.2481 1
H H5 4 0.0000 0.2990 0.0950 1
H H6 4 0.0000 0.4315 0.6812 1
I I7 4 0.0000 0.2373 0.8285 1
I I8 2 0.0000 0.0000 0.3068 1
O O9 8 0.2144 0.3708 0.4377 1
O O10 4 0.0000 0.3111 0.2042 1
O O11 4 0.2072 0.5000 0.1292 1
O O12 2 0.0000 0.5000 0.6161 1
] | 4.467 | 0.0 | 0.645 | 0.0 |
MP | LiVPO5 | data_[Li4V4P4O20]
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 [Aem2]
_cell_length_a [4.5901]
_cell_length_b [8.8276]
_cell_length_c [9.0673]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [39]
_chemical_formula_structural [LiVPO5]
_chemical_formula_sum '[Li4 V4 P4 O20]'
_cell_volume [367.3997]
_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 0.0185 0.2500 0.7340 1
V V1 4 0.4207 0.2500 0.9985 1
P P2 4 0.5000 0.0000 0.2474 1
O O3 8 0.2971 0.1004 0.1512 1
O O4 8 0.3005 0.1018 0.8435 1
O O5 4 0.2258 0.2500 0.5067 1
] | 2.475 | 0.038 | 0.5032 | 0.0438 |
MP | CsAs4F13 | data_[Cs2As8F26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
As 2.1800 1.1500 0.6600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [9.7890]
_cell_length_b [9.7890]
_cell_length_c [6.8545]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [CsAs4F13]
_chemical_formula_sum '[Cs2 As8 F26]'
_cell_volume [656.8329]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.0000 0.0000 0.0000 1
As As1 8 0.0171 0.3064 0.5181 1
F F2 8 0.0774 0.1681 0.3635 1
F F3 8 0.0831 0.6473 0.0757 1
F F4 8 0.1157 0.2414 0.7157 1
F F5 2 0.0000 0.5000 0.7500 1
] | 4.981 | 0.0 | 0.6722 | 0.0 |
MP | NaAlGeO4 | data_[Na4Al4Ge4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [2.8794]
_cell_length_b [10.4879]
_cell_length_c [8.9625]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [NaAlGeO4]
_chemical_formula_sum '[Na4 Al4 Ge4 O16]'
_cell_volume [270.6561]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.4082 0.7406 1
Na Na1 2 0.5000 0.0994 0.2569 1
Al Al2 2 0.5000 0.1386 0.9346 1
Al Al3 2 0.5000 0.3529 0.4218 1
Ge Ge4 2 0.0000 0.1486 0.5845 1
Ge Ge5 2 0.0000 0.3622 0.0579 1
O O6 2 0.0000 0.1002 0.7954 1
O O7 2 0.0000 0.1789 0.0700 1
O O8 2 0.0000 0.2354 0.3913 1
O O9 2 0.0000 0.4646 0.4786 1
O O10 2 0.5000 0.0356 0.5260 1
O O11 2 0.5000 0.2669 0.6196 1
O O12 2 0.5000 0.3258 0.9210 1
O O13 2 0.5000 0.3973 0.2018 1
] | 3.073 | 0.076 | 0.5539 | 0.0752 |
MP | Ti2CoO5 | data_[Ti8Co4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.7513]
_cell_length_b [9.8169]
_cell_length_c [10.2069]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ti2CoO5]
_chemical_formula_sum '[Ti8 Co4 O20]'
_cell_volume [375.8829]
_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 8 0.0000 0.3664 0.0678 1
Co Co1 4 0.0000 0.3097 0.7500 1
O O2 8 0.0000 0.1861 0.5606 1
O O3 8 0.0000 0.4539 0.6119 1
O O4 4 0.0000 0.2855 0.2500 1
] | 1.74 | 0.0 | 0.4248 | 0.0 |
MP | Li4Ti11O24 | data_[Li8Ti22O48]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [19.7211]
_cell_length_b [5.9831]
_cell_length_c [8.4539]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.2276]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Ti11O24]
_chemical_formula_sum '[Li8 Ti22 O48]'
_cell_volume [902.3629]
_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 0.0833 0.5000 0.2083 1
Li Li1 2 0.1657 0.5000 0.6713 1
Li Li2 2 0.1688 0.0000 0.4157 1
Li Li3 2 0.4979 0.5000 0.9994 1
Ti Ti4 4 0.0018 0.2577 0.3714 1
Ti Ti5 4 0.1638 0.2594 0.0461 1
Ti Ti6 4 0.3341 0.2477 0.7083 1
Ti Ti7 2 0.0815 0.0000 0.7076 1
Ti Ti8 2 0.2465 0.5000 0.3711 1
Ti Ti9 2 0.2530 0.0000 0.8925 1
Ti Ti10 2 0.4150 0.5000 0.5271 1
Ti Ti11 2 0.4217 0.0000 0.0439 1
O O12 4 0.0007 0.2150 0.6097 1
O O13 4 0.1662 0.2201 0.8033 1
O O14 4 0.1730 0.2669 0.2804 1
O O15 4 0.3321 0.2176 0.9380 1
O O16 4 0.3342 0.2833 0.4785 1
O O17 4 0.4938 0.2335 0.1368 1
O O18 2 0.0716 0.5000 0.4484 1
O O19 2 0.0763 0.0000 0.4617 1
O O20 2 0.0907 0.0000 0.9535 1
O O21 2 0.0972 0.5000 0.9731 1
O O22 2 0.2394 0.0000 0.0954 1
O O23 2 0.2400 0.5000 0.1322 1
O O24 2 0.2575 0.5000 0.6213 1
O O25 2 0.2595 0.0000 0.6424 1
O O26 2 0.4066 0.0000 0.7953 1
O O27 2 0.4069 0.5000 0.7728 1
O O28 2 0.4270 0.5000 0.3195 1
O O29 2 0.4277 0.0000 0.2855 1
] | 2.178 | 0.079 | 0.4742 | 0.0775 |
MP | Li2Mn(SiO3)2 | data_[Li8Mn4Si8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [5.9048]
_cell_length_b [9.9111]
_cell_length_c [9.2935]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0656]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li2Mn(SiO3)2]
_chemical_formula_sum '[Li8 Mn4 Si8 O24]'
_cell_volume [543.8854]
_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 0.0574 0.4110 0.8966 1
Li Li1 4 0.4410 0.1738 0.1321 1
Mn Mn2 4 0.4875 0.2460 0.7556 1
Si Si3 4 0.1658 0.0307 0.8661 1
Si Si4 4 0.3404 0.4706 0.1341 1
O O5 4 0.0382 0.1118 0.7301 1
O O6 4 0.1502 0.3593 0.0918 1
O O7 4 0.2409 0.3974 0.7183 1
O O8 4 0.2461 0.1185 0.3107 1
O O9 4 0.3896 0.1133 0.9193 1
O O10 4 0.4687 0.4750 0.4893 1
] | 3.585 | 0.041 | 0.591 | 0.0465 |
MP | Li2Ge(S2O7)3 | data_[Li36Ge18S108O378]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [14.8064]
_cell_length_b [14.8064]
_cell_length_c [39.2920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Li2Ge(S2O7)3]
_chemical_formula_sum '[Li36 Ge18 S108 O378]'
_cell_volume [7459.8663]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 18 0.0110 0.6891 0.6765 1
Li Li1 18 0.0140 0.7070 0.1553 1
Ge Ge2 6 0.0000 0.0000 0.0830 1
Ge Ge3 6 0.0000 0.0000 0.2561 1
Ge Ge4 6 0.0000 0.0000 0.4213 1
S S5 18 0.0587 0.2119 0.1158 1
S S6 18 0.0732 0.2205 0.7155 1
S S7 18 0.0951 0.8855 0.7865 1
S S8 18 0.0966 0.2138 0.3804 1
S S9 18 0.1013 0.2189 0.4536 1
S S10 18 0.1091 0.8876 0.0449 1
O O11 18 0.0013 0.8976 0.2852 1
O O12 18 0.0049 0.8967 0.7724 1
O O13 18 0.0053 0.1972 0.3625 1
O O14 18 0.0069 0.2541 0.1352 1
O O15 18 0.0090 0.1065 0.4515 1
O O16 18 0.0148 0.9055 0.8879 1
O O17 18 0.0196 0.9068 0.3912 1
O O18 18 0.0208 0.9078 0.0542 1
O O19 18 0.0238 0.7994 0.4552 1
O O20 18 0.0255 0.2699 0.6977 1
O O21 18 0.0407 0.5966 0.7122 1
O O22 18 0.0468 0.1948 0.8145 1
O O23 18 0.0490 0.6057 0.4558 1
O O24 18 0.0492 0.5792 0.0331 1
O O25 18 0.0530 0.2225 0.0163 1
O O26 18 0.0577 0.4682 0.1445 1
O O27 18 0.0593 0.2527 0.0768 1
O O28 18 0.0659 0.2486 0.7555 1
O O29 18 0.0663 0.4910 0.0838 1
O O30 18 0.0701 0.8210 0.7084 1
O O31 18 0.0753 0.8367 0.1241 1
] | 3.768 | 0.0 | 0.6031 | 0.0 |
MP | Li3V2Cr2O8 | data_[Li3V2Cr2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.8725]
_cell_length_b [5.9501]
_cell_length_c [5.9604]
_cell_angle_alpha [90.9070]
_cell_angle_beta [119.4779]
_cell_angle_gamma [119.1350]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3V2Cr2O8]
_chemical_formula_sum '[Li3 V2 Cr2 O8]'
_cell_volume [149.1661]
_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 0.0000 0.0000 0.5000 1
Li Li1 1 0.0000 0.5000 0.5000 1
Li Li2 1 0.5000 0.0000 0.0000 1
V V3 1 0.0000 0.5000 0.0000 1
V V4 1 0.5000 0.5000 0.5000 1
Cr Cr5 1 0.0000 0.0000 0.0000 1
Cr Cr6 1 0.5000 0.5000 0.0000 1
O O7 2 0.0015 0.2558 0.2326 1
O O8 2 0.0229 0.2626 0.7820 1
O O9 2 0.4625 0.7154 0.2298 1
O O10 2 0.4814 0.2666 0.2362 1
] | 0.843 | 0.057 | 0.2848 | 0.0602 |
MP | Li2Fe2Si8O19 | data_[Li2Fe2Si8O19]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.9130]
_cell_length_b [7.1815]
_cell_length_c [12.3642]
_cell_angle_alpha [98.3253]
_cell_angle_beta [101.4089]
_cell_angle_gamma [109.8765]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2Fe2Si8O19]
_chemical_formula_sum '[Li2 Fe2 Si8 O19]'
_cell_volume [391.3673]
_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 0.3356 0.0010 0.6056 1
Li Li1 1 0.7315 0.9965 0.3959 1
Fe Fe2 1 0.0447 0.2735 0.5862 1
Fe Fe3 1 0.1811 0.7361 0.4124 1
Si Si4 1 0.0221 0.1427 0.1754 1
Si Si5 1 0.1427 0.6893 0.9220 1
Si Si6 1 0.4000 0.2755 0.4297 1
Si Si7 1 0.4760 0.7256 0.1707 1
Si Si8 1 0.5330 0.3107 0.0780 1
Si Si9 1 0.5805 0.2754 0.8290 1
Si Si10 1 0.6889 0.7203 0.5694 1
Si Si11 1 0.7014 0.8567 0.8241 1
O O12 1 0.0009 0.7250 0.5448 1
O O13 1 0.0234 0.8699 0.8980 1
O O14 1 0.1680 0.0895 0.4682 1
O O15 1 0.2135 0.6941 0.0570 1
O O16 1 0.2360 0.2706 0.3003 1
O O17 1 0.2590 0.1292 0.1022 1
O O18 1 0.3339 0.2412 0.7123 1
O O19 1 0.3806 0.7622 0.2873 1
O O20 1 0.4083 0.4966 0.5008 1
O O21 1 0.4484 0.7291 0.8812 1
O O22 1 0.4627 0.3061 0.9430 1
O O23 1 0.5768 0.5298 0.1538 1
O O24 1 0.6033 0.9055 0.5308 1
O O25 1 0.6632 0.7276 0.6994 1
O O26 1 0.6744 0.0737 0.8155 1
O O27 1 0.7315 0.2711 0.4537 1
O O28 1 0.7853 0.9257 0.1832 1
O O29 1 0.8411 0.2715 0.1182 1
O O30 1 0.8949 0.4699 0.8467 1
] | 3.508 | 0.095 | 0.5857 | 0.0893 |
MP | NaFeN | data_[Na2Fe2N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [3.0074]
_cell_length_b [3.0074]
_cell_length_c [9.8716]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [NaFeN]
_chemical_formula_sum '[Na2 Fe2 N2]'
_cell_volume [77.3213]
_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 0.3333 0.6667 0.2616 1
Fe Fe1 2 0.0000 0.0000 0.0181 1
N N2 2 0.3333 0.6667 0.5649 1
] | 0.448 | 0.017 | 0.1906 | 0.0232 |
MP | K2Ce(PO4)2 | data_[K8Ce4P8O32]
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 [I4_1/amd]
_cell_length_a [6.9274]
_cell_length_b [6.9274]
_cell_length_c [17.8241]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [K2Ce(PO4)2]
_chemical_formula_sum '[K8 Ce4 P8 O32]'
_cell_volume [855.3495]
_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 0.0000 0.2500 0.1250 1
Ce Ce1 4 0.0000 0.0000 0.5000 1
P P2 8 0.0000 0.0000 0.3228 1
O O3 16 0.0000 0.1778 0.7304 1
O O4 16 0.0000 0.1795 0.3747 1
] | 1.441 | 0.003 | 0.3854 | 0.0058 |
MP | Gd2Hf2O7 | data_[Gd16Hf16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Hf 1.3000 1.5500 0.8500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.5906]
_cell_length_b [10.5906]
_cell_length_c [10.5906]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Gd2Hf2O7]
_chemical_formula_sum '[Gd16 Hf16 O56]'
_cell_volume [1187.8597]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 16 0.1250 0.1250 0.6250 1
Hf Hf1 16 0.1250 0.1250 0.1250 1
O O2 48 0.0000 0.0000 0.2103 1
O O3 8 0.0000 0.0000 0.5000 1
] | 2.826 | 0.0 | 0.5341 | 0.0 |
MP | LiCoPO4 | data_[Li24Co24P24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_1]
_cell_length_a [9.7097]
_cell_length_b [9.7097]
_cell_length_c [23.0219]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [169]
_chemical_formula_structural [LiCoPO4]
_chemical_formula_sum '[Li24 Co24 P24 O96]'
_cell_volume [1879.6868]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 6 0.0893 0.7541 0.9195 1
Li Li1 6 0.0950 0.8209 0.2749 1
Li Li2 6 0.1281 0.7596 0.5945 1
Li Li3 6 0.3109 0.6683 0.7556 1
Co Co4 6 0.0025 0.9883 0.2045 1
Co Co5 6 0.0245 0.5715 0.0460 1
Co Co6 6 0.0481 0.4872 0.8494 1
Co Co7 6 0.0626 0.4616 0.1948 1
P P8 6 0.0813 0.7467 0.4694 1
P P9 6 0.0876 0.7881 0.7882 1
P P10 6 0.1371 0.7928 0.1385 1
P P11 6 0.2912 0.6562 0.2929 1
O O12 6 0.0126 0.6492 0.5252 1
O O13 6 0.0151 0.6775 0.8416 1
O O14 6 0.0248 0.3461 0.9165 1
O O15 6 0.0296 0.1583 0.2640 1
O O16 6 0.0358 0.7999 0.1897 1
O O17 6 0.0491 0.7886 0.0812 1
O O18 6 0.0600 0.3002 0.1405 1
O O19 6 0.0711 0.3819 0.4731 1
O O20 6 0.0749 0.9066 0.4747 1
O O21 6 0.1193 0.6909 0.7420 1
O O22 6 0.1331 0.6588 0.3014 1
O O23 6 0.1398 0.6321 0.1369 1
O O24 6 0.1728 0.5930 0.6109 1
O O25 6 0.2086 0.4664 0.7951 1
O O26 6 0.2589 0.6707 0.0139 1
O O27 6 0.2651 0.5422 0.2400 1
] | 1.825 | 0.112 | 0.4351 | 0.1012 |
MP | H5SeNO4 | data_[H30Se6N6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [20.2124]
_cell_length_b [7.6227]
_cell_length_c [4.6440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.0905]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [H5SeNO4]
_chemical_formula_sum '[H30 Se6 N6 O24]'
_cell_volume [696.9223]
_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
[
H H0 4 0.0298 0.4543 0.8935 1
H H1 4 0.0312 0.6096 0.1503 1
H H2 4 0.1280 0.8662 0.5648 1
H H3 4 0.1479 0.8642 0.9346 1
H H4 4 0.1574 0.2907 0.1791 1
H H5 4 0.1626 0.0466 0.7555 1
H H6 4 0.2108 0.8694 0.7478 1
H H7 2 0.0000 0.1244 0.5000 1
Se Se8 4 0.1673 0.4235 0.6371 1
Se Se9 2 0.0000 0.0014 0.0000 1
N N10 4 0.1624 0.9105 0.7510 1
N N11 2 0.0000 0.5288 0.0000 1
O O12 4 0.0284 0.1358 0.7596 1
O O13 4 0.0645 0.8787 0.1750 1
O O14 4 0.1039 0.5502 0.6830 1
O O15 4 0.1305 0.2826 0.3441 1
O O16 4 0.1929 0.2836 0.9209 1
O O17 4 0.2312 0.5282 0.5511 1
] | 3.49 | 0.157 | 0.5845 | 0.1305 |
MP | SrB6(H4O7)2 | data_[Sr4B24H32O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.0105]
_cell_length_b [8.2998]
_cell_length_c [14.6594]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.3089]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SrB6(H4O7)2]
_chemical_formula_sum '[Sr4 B24 H32 O56]'
_cell_volume [1109.9847]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.1945 0.0573 0.1628 1
B B1 4 0.0230 0.1138 0.7520 1
B B2 4 0.1518 0.6530 0.3053 1
B B3 4 0.2172 0.0465 0.6905 1
B B4 4 0.3720 0.7474 0.4554 1
B B5 4 0.4170 0.6588 0.3077 1
B B6 4 0.4819 0.1074 0.7522 1
H H7 4 0.0854 0.7318 0.0524 1
H H8 4 0.1286 0.6731 0.4787 1
H H9 4 0.1385 0.0416 0.5398 1
H H10 4 0.1996 0.0827 0.9501 1
H H11 4 0.2342 0.1372 0.3920 1
H H12 4 0.3446 0.1726 0.0247 1
H H13 4 0.3495 0.6483 0.0713 1
H H14 4 0.3893 0.1089 0.3943 1
O O15 4 0.0481 0.5282 0.3060 1
O O16 4 0.0740 0.6596 0.5217 1
O O17 4 0.0801 0.7131 0.7390 1
O O18 4 0.1003 0.1488 0.6960 1
O O19 4 0.1697 0.5378 0.0936 1
O O20 4 0.2269 0.7061 0.4095 1
O O21 4 0.2361 0.1675 0.0009 1
O O22 4 0.2643 0.5803 0.2723 1
O O23 4 0.2852 0.0754 0.3590 1
O O24 4 0.3388 0.1560 0.7047 1
O O25 4 0.4023 0.6993 0.7448 1
O O26 4 0.4260 0.6793 0.0484 1
O O27 4 0.4677 0.7078 0.4136 1
O O28 4 0.4809 0.0403 0.2006 1
] | 5.417 | 0.004 | 0.6933 | 0.0073 |
MP | SrCrO4 | data_[Sr4Cr4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8417]
_cell_length_b [7.5039]
_cell_length_c [8.7292]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.5228]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SrCrO4]
_chemical_formula_sum '[Sr4 Cr4 O16]'
_cell_volume [360.1420]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.3261 0.6560 0.2258 1
Cr Cr1 4 0.1875 0.1628 0.3033 1
O O2 4 0.0941 0.7149 0.3799 1
O O3 4 0.1660 0.0985 0.4746 1
O O4 4 0.3052 0.0035 0.2472 1
O O5 4 0.3753 0.1618 0.8812 1
] | 2.858 | 0.0 | 0.5368 | 0.0 |
MP | H2Os4Pt(CO)15 | data_[H8Os16Pt4C60O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Os 2.2000 1.3000 0.6730
Pt 2.2800 1.3500 0.8050
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 [13.4657]
_cell_length_b [8.9758]
_cell_length_c [20.5135]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8695]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H2Os4Pt(CO)15]
_chemical_formula_sum '[H8 Os16 Pt4 C60 O60]'
_cell_volume [2479.0990]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.1499 0.6642 0.8127 1
Os Os1 4 0.1572 0.0011 0.3672 1
Os Os2 4 0.2203 0.7361 0.9581 1
Os Os3 4 0.2388 0.6555 0.7470 1
H H4 4 0.3309 0.7371 0.8012 1
Os Os5 4 0.3653 0.6005 0.8660 1
Pt Pt6 4 0.2991 0.1278 0.2812 1
C C7 4 0.0324 0.5595 0.8999 1
C C8 4 0.0948 0.1413 0.3088 1
C C9 4 0.1040 0.7331 0.5080 1
C C10 4 0.1489 0.5636 0.6862 1
C C11 4 0.1716 0.6271 0.3914 1
C C12 4 0.1772 0.1462 0.4342 1
C C13 4 0.1928 0.6460 0.2282 1
C C14 4 0.2707 0.5896 0.0206 1
C C15 4 0.2957 0.6063 0.4977 1
C C16 4 0.3021 0.1937 0.1927 1
C C17 4 0.3370 0.1974 0.8292 1
C C18 4 0.3415 0.6720 0.6843 1
C C19 4 0.4118 0.0386 0.4291 1
C C20 4 0.4400 0.7359 0.4008 1
C C21 4 0.4672 0.5385 0.8080 1
O O22 4 0.0342 0.7119 0.5395 1
O O23 4 0.0456 0.2234 0.2784 1
O O24 4 0.0469 0.0905 0.5822 1
O O25 4 0.0979 0.5034 0.6486 1
O O26 4 0.1398 0.5366 0.3568 1
O O27 4 0.1649 0.5293 0.2112 1
O O28 4 0.1929 0.2366 0.4738 1
O O29 4 0.3000 0.5112 0.0614 1
O O30 4 0.3011 0.2372 0.1396 1
O O31 4 0.3376 0.5068 0.5217 1
O O32 4 0.3586 0.0912 0.8579 1
O O33 4 0.4061 0.6883 0.6483 1
O O34 4 0.4426 0.1310 0.4637 1
O O35 4 0.4630 0.0141 0.7234 1
O O36 4 0.4907 0.6380 0.4175 1
] | 1.919 | 0.225 | 0.4461 | 0.17 |
MP | Li12Mo5O17 | data_[Li24Mo10O34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6570]
_cell_length_b [9.2912]
_cell_length_c [11.6297]
_cell_angle_alpha [101.2125]
_cell_angle_beta [96.5090]
_cell_angle_gamma [107.1452]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li12Mo5O17]
_chemical_formula_sum '[Li24 Mo10 O34]'
_cell_volume [662.9559]
_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 0.0199 0.7626 0.7509 1
Li Li1 2 0.0557 0.0657 0.8972 1
Li Li2 2 0.0722 0.5772 0.4038 1
Li Li3 2 0.1197 0.3942 0.0385 1
Li Li4 2 0.1470 0.8876 0.5549 1
Li Li5 2 0.2059 0.7298 0.1834 1
Li Li6 2 0.2757 0.8604 0.9882 1
Li Li7 2 0.3307 0.6955 0.6285 1
Li Li8 2 0.3981 0.5270 0.2743 1
Li Li9 2 0.4032 0.0127 0.7793 1
Li Li10 2 0.4532 0.8400 0.4223 1
Li Li11 2 0.4860 0.3453 0.9228 1
Mo Mo12 2 0.1873 0.2164 0.6959 1
Mo Mo13 2 0.2118 0.5441 0.8404 1
Mo Mo14 2 0.2471 0.0463 0.3401 1
Mo Mo15 2 0.2804 0.3682 0.4834 1
Mo Mo16 2 0.3444 0.1871 0.1185 1
O O17 2 0.0185 0.6627 0.5706 1
O O18 2 0.0515 0.1724 0.0800 1
O O19 2 0.0685 0.4877 0.2219 1
O O20 2 0.0826 0.9877 0.7195 1
O O21 2 0.1397 0.8264 0.3644 1
O O22 2 0.1570 0.3212 0.8628 1
O O23 2 0.2073 0.6241 0.0061 1
O O24 2 0.2187 0.1463 0.5189 1
O O25 2 0.2596 0.4485 0.6658 1
O O26 2 0.2677 0.9724 0.1586 1
O O27 2 0.3144 0.2672 0.3041 1
O O28 2 0.3296 0.7643 0.8141 1
O O29 2 0.3835 0.1058 0.9676 1
O O30 2 0.3877 0.5871 0.4590 1
O O31 2 0.4530 0.9216 0.6047 1
O O32 2 0.4572 0.4167 0.1097 1
O O33 2 0.4914 0.2481 0.7495 1
] | 1.281 | 0.017 | 0.3618 | 0.0232 |
MP | RbZr6MnCl14 | data_[Rb4Zr24Mn4Cl56]
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
Mn 1.5500 1.4000 0.6483
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [14.6999]
_cell_length_b [13.2338]
_cell_length_c [12.0690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [RbZr6MnCl14]
_chemical_formula_sum '[Rb4 Zr24 Mn4 Cl56]'
_cell_volume [2347.8493]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.0000 0.5000 1
Zr Zr1 16 0.1195 0.0714 0.1184 1
Zr Zr2 8 0.0000 0.1511 0.8898 1
Mn Mn3 4 0.0000 0.0000 0.0000 1
Cl Cl4 16 0.1229 0.0875 0.7534 1
Cl Cl5 16 0.1235 0.2401 0.0066 1
Cl Cl6 8 0.0000 0.1562 0.2583 1
Cl Cl7 8 0.2498 0.0000 0.0000 1
Cl Cl8 8 0.2500 0.1497 0.2500 1
] | 1.208 | 0.0 | 0.3503 | 0.0 |
MP | CS3NO2F3 | data_[C16S48N16O32F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [25.0280]
_cell_length_b [7.6106]
_cell_length_c [17.1677]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.0707]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CS3NO2F3]
_chemical_formula_sum '[C16 S48 N16 O32 F48]'
_cell_volume [2911.8030]
_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
[
C C0 8 0.0617 0.1449 0.4538 1
C C1 8 0.0797 0.4457 0.7111 1
S S2 8 0.1391 0.1402 0.5503 1
S S3 8 0.1398 0.4162 0.8275 1
S S4 8 0.1616 0.0321 0.8366 1
S S5 8 0.1842 0.2262 0.0732 1
S S6 8 0.2121 0.0323 0.4631 1
S S7 8 0.2444 0.2856 0.8080 1
N N8 8 0.1742 0.0220 0.0235 1
N N9 8 0.1810 0.2441 0.8221 1
O O10 8 0.1085 0.3629 0.8760 1
O O11 8 0.1305 0.0802 0.6231 1
O O12 8 0.1662 0.3062 0.5499 1
O O13 8 0.1759 0.4278 0.3464 1
F F14 8 0.0282 0.2613 0.4719 1
F F15 8 0.0363 0.0153 0.9412 1
F F16 8 0.0455 0.4173 0.2112 1
F F17 8 0.0455 0.3008 0.6827 1
F F18 8 0.0649 0.1956 0.3808 1
F F19 8 0.1045 0.4824 0.6579 1
] | 3.249 | 0.316 | 0.5673 | 0.2165 |
MP | K3In2As3 | data_[K24In16As24]
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
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [20.0841]
_cell_length_b [6.9003]
_cell_length_c [15.0991]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [K3In2As3]
_chemical_formula_sum '[K24 In16 As24]'
_cell_volume [2092.5338]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 16 0.1581 0.2279 0.6759 1
K K1 8 0.0000 0.1511 0.3624 1
In In2 8 0.0835 0.0000 0.0000 1
In In3 8 0.2387 0.0000 0.5000 1
As As4 16 0.1745 0.2250 0.9022 1
As As5 8 0.0000 0.1619 0.1185 1
] | 0.994 | 0.0 | 0.3138 | 0.0 |
MP | H6AuBrN2 | data_[H48Au8Br8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Au 2.5400 1.3500 1.0700
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.0762]
_cell_length_b [11.6056]
_cell_length_c [13.2786]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H6AuBrN2]
_chemical_formula_sum '[H48 Au8 Br8 N16]'
_cell_volume [1090.4821]
_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
[
H H0 8 0.0078 0.0411 0.1031 1
H H1 8 0.0290 0.1773 0.4826 1
H H2 8 0.1086 0.1779 0.8173 1
H H3 8 0.1682 0.0418 0.1947 1
H H4 8 0.2387 0.0418 0.0737 1
H H5 4 0.0371 0.7500 0.2596 1
H H6 4 0.1680 0.2500 0.4035 1
Au Au7 4 0.1358 0.2500 0.1220 1
Au Au8 4 0.1793 0.7500 0.0803 1
Br Br9 8 0.1581 0.5339 0.3722 1
N N10 8 0.1389 0.0730 0.1233 1
N N11 4 0.0231 0.2500 0.8099 1
N N12 4 0.1111 0.2500 0.4740 1
] | 3.736 | 0.03 | 0.601 | 0.0364 |
MP | Ga2Sn3N4 | data_[Ga8Sn12N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Sn 1.9600 1.4500 0.8300
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.3226]
_cell_length_b [8.9055]
_cell_length_c [5.6226]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.9696]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ga2Sn3N4]
_chemical_formula_sum '[Ga8 Sn12 N16]'
_cell_volume [644.4526]
_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 8 0.2300 0.1009 0.4168 1
Sn Sn1 8 0.1252 0.2675 0.8692 1
Sn Sn2 4 0.0000 0.3732 0.2500 1
N N3 8 0.1410 0.2605 0.4925 1
N N4 8 0.2314 0.0916 0.0672 1
] | 0.52 | 0.149 | 0.2104 | 0.1255 |
MP | ZnFeBO4 | data_[Zn4Fe4B4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Fe 1.8300 1.4000 0.8525
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [3.1354]
_cell_length_b [9.3890]
_cell_length_c [9.3702]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [ZnFeBO4]
_chemical_formula_sum '[Zn4 Fe4 B4 O16]'
_cell_volume [275.8382]
_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 2 0.5000 0.1876 0.1160 1
Zn Zn1 2 0.5000 0.4484 0.6005 1
Fe Fe2 2 0.0000 0.0569 0.3972 1
Fe Fe3 2 0.0000 0.3168 0.8754 1
B B4 2 0.0000 0.3731 0.3428 1
B B5 2 0.5000 0.1275 0.6701 1
O O6 2 0.0000 0.1338 0.9728 1
O O7 2 0.0000 0.2412 0.2702 1
O O8 2 0.0000 0.3713 0.4874 1
O O9 2 0.0000 0.4992 0.7651 1
O O10 2 0.5000 0.0001 0.2483 1
O O11 2 0.5000 0.1171 0.5227 1
O O12 2 0.5000 0.2584 0.7380 1
O O13 2 0.5000 0.3648 0.9934 1
] | 1.104 | 0.077 | 0.3332 | 0.076 |
MP | K3V2O12 | data_[K12V8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8625]
_cell_length_b [10.0670]
_cell_length_c [15.8633]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.0063]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K3V2O12]
_chemical_formula_sum '[K12 V8 O48]'
_cell_volume [1094.4024]
_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 0.1978 0.5578 0.6817 1
K K1 4 0.2648 0.0910 0.6242 1
K K2 4 0.2734 0.2186 0.3748 1
V V3 4 0.2564 0.6941 0.9569 1
V V4 4 0.2620 0.6192 0.3131 1
O O5 4 0.0104 0.6813 0.3508 1
O O6 4 0.0160 0.6558 0.0132 1
O O7 4 0.0277 0.6951 0.2609 1
O O8 4 0.0769 0.7152 0.5339 1
O O9 4 0.1787 0.5539 0.8800 1
O O10 4 0.2344 0.0432 0.7982 1
O O11 4 0.2651 0.0763 0.0265 1
O O12 4 0.3283 0.6371 0.8454 1
O O13 4 0.3522 0.6392 0.4268 1
O O14 4 0.3897 0.6765 0.2135 1
O O15 4 0.4267 0.6324 0.0232 1
O O16 4 0.4694 0.1537 0.2188 1
] | 0.054 | 0.42 | 0.04 | 0.2633 |
MP | LiNbCrO4 | data_[Li4Nb4Cr4O16]
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
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_322]
_cell_length_a [6.3082]
_cell_length_b [6.3082]
_cell_length_c [8.4647]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [95]
_chemical_formula_structural [LiNbCrO4]
_chemical_formula_sum '[Li4 Nb4 Cr4 O16]'
_cell_volume [336.8447]
_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 0.2317 0.0000 1
Nb Nb1 4 0.2495 0.2495 0.6250 1
Cr Cr2 4 0.2424 0.5000 0.2500 1
O O3 8 0.0027 0.2518 0.7465 1
O O4 8 0.2542 0.4963 0.4931 1
] | 1.159 | 0.07 | 0.3424 | 0.0706 |
MP | Y2AlCd | data_[Y4Al2Cd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Al 1.6100 1.2500 0.6750
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [12.2555]
_cell_length_b [12.5644]
_cell_length_c [17.8179]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Y2AlCd]
_chemical_formula_sum '[Y4 Al2 Cd2]'
_cell_volume [2743.6679]
_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 0.2368 0.0000 0.0000 1
Al Al1 2 0.0000 0.0000 0.0000 1
Cd Cd2 2 0.0000 0.5000 0.5000 1
] | 0.145 | 2.591 | 0.0853 | 0.7411 |
MP | Cr(OF)2 | data_[Cr4O8F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.0810]
_cell_length_b [5.1617]
_cell_length_c [9.1987]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8216]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cr(OF)2]
_chemical_formula_sum '[Cr4 O8 F8]'
_cell_volume [288.5839]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 4 0.3091 0.0645 0.6222 1
O O1 4 0.1166 0.6011 0.1865 1
O O2 4 0.1964 0.1824 0.0590 1
F F3 4 0.3546 0.6336 0.9586 1
F F4 4 0.4484 0.1766 0.7830 1
] | 2.7 | 0.187 | 0.5234 | 0.1485 |
MP | AlPO4 | data_[Al24P24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pcc2]
_cell_length_a [14.0205]
_cell_length_b [24.3695]
_cell_length_c [8.6359]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [27]
_chemical_formula_structural [AlPO4]
_chemical_formula_sum '[Al24 P24 O96]'
_cell_volume [2950.6276]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.1041 0.4392 0.9885 1
Al Al1 4 0.1106 0.2261 0.9991 1
Al Al2 4 0.2073 0.3331 0.4984 1
Al Al3 4 0.2912 0.1689 0.5038 1
Al Al4 4 0.3933 0.2744 0.0097 1
Al Al5 4 0.3937 0.0615 0.0126 1
P P6 4 0.1037 0.2247 0.6213 1
P P7 4 0.1072 0.4396 0.6151 1
P P8 4 0.2091 0.3358 0.1251 1
P P9 4 0.2939 0.1683 0.1317 1
P P10 4 0.3902 0.0620 0.6333 1
P P11 4 0.3920 0.2753 0.6367 1
O O12 4 0.0018 0.2102 0.5722 1
O O13 4 0.0115 0.4206 0.5467 1
O O14 4 0.0963 0.4440 0.7901 1
O O15 4 0.1137 0.2202 0.7981 1
O O16 4 0.1273 0.2838 0.5706 1
O O17 4 0.1382 0.4956 0.5514 1
O O18 4 0.1429 0.2928 0.0505 1
O O19 4 0.1712 0.1831 0.5444 1
O O20 4 0.1854 0.3977 0.5770 1
O O21 4 0.1885 0.3388 0.2993 1
O O22 4 0.1896 0.3916 0.0503 1
O O23 4 0.1901 0.1799 0.0859 1
O O24 4 0.3085 0.1796 0.3054 1
O O25 4 0.3143 0.3199 0.1011 1
O O26 4 0.3150 0.1079 0.0967 1
O O27 4 0.3179 0.1018 0.5612 1
O O28 4 0.3237 0.3134 0.5480 1
O O29 4 0.3628 0.0036 0.5812 1
O O30 4 0.3634 0.2050 0.0399 1
O O31 4 0.3660 0.2148 0.6044 1
O O32 4 0.3849 0.2865 0.8110 1
O O33 4 0.3870 0.0659 0.8107 1
O O34 4 0.4910 0.0770 0.5781 1
O O35 4 0.4940 0.2881 0.5838 1
] | 5.557 | 0.021 | 0.6997 | 0.0275 |
MP | NbTlTeO6 | data_[Nb4Tl4Te4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Tl 1.6200 1.9000 1.3325
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [7.3275]
_cell_length_b [10.3769]
_cell_length_c [7.5404]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [NbTlTeO6]
_chemical_formula_sum '[Nb4 Tl4 Te4 O24]'
_cell_volume [573.3500]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 4 0.2500 0.2398 0.2300 1
Tl Tl1 4 0.2500 0.6442 0.4331 1
Te Te2 4 0.0000 0.0000 0.5030 1
O O3 8 0.0538 0.3773 0.8190 1
O O4 8 0.0545 0.1228 0.6880 1
O O5 4 0.2500 0.1830 0.9982 1
O O6 4 0.2500 0.5728 0.0056 1
] | 2.267 | 0.0 | 0.4832 | 0.0 |
MP | BF3 | data_[B8F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.8141]
_cell_length_b [7.5183]
_cell_length_c [14.3113]
_cell_angle_alpha [87.1025]
_cell_angle_beta [89.1634]
_cell_angle_gamma [72.7198]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BF3]
_chemical_formula_sum '[B8 F24]'
_cell_volume [493.9717]
_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
[
B B0 2 0.1355 0.2388 0.6359 1
B B1 2 0.1397 0.7344 0.8650 1
B B2 2 0.4745 0.7788 0.1162 1
B B3 2 0.4799 0.2743 0.3835 1
F F4 2 0.0701 0.3462 0.1355 1
F F5 2 0.0736 0.8426 0.3627 1
F F6 2 0.2293 0.2956 0.5552 1
F F7 2 0.2421 0.7707 0.9454 1
F F8 2 0.2497 0.7812 0.7847 1
F F9 2 0.2535 0.2655 0.7156 1
F F10 2 0.2555 0.9220 0.1427 1
F F11 2 0.2668 0.4195 0.3498 1
F F12 2 0.2875 0.6998 0.5781 1
F F13 2 0.2960 0.1918 0.9264 1
F F14 2 0.4574 0.1028 0.3776 1
F F15 2 0.4607 0.6059 0.1333 1
] | 8.135 | 0.0 | 0.7968 | 0.0 |
MP | Ba2NCl | data_[Ba6N3Cl3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.1571]
_cell_length_b [4.1571]
_cell_length_c [23.0640]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba2NCl]
_chemical_formula_sum '[Ba6 N3 Cl3]'
_cell_volume [345.1818]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 6 0.0000 0.0000 0.2314 1
N N1 3 -0.0000 -0.0000 0.5000 1
Cl Cl2 3 0.0000 0.0000 0.0000 1
] | 1.108 | 0.0 | 0.3338 | 0.0 |
MP | Nd4S4Cl2O | data_[Nd16S16Cl8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [9.1534]
_cell_length_b [16.1251]
_cell_length_c [6.9141]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Nd4S4Cl2O]
_chemical_formula_sum '[Nd16 S16 Cl8 O4]'
_cell_volume [1020.5138]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 8 0.2072 0.3993 0.7410 1
Nd Nd1 4 0.0000 0.1958 0.7631 1
Nd Nd2 4 0.0000 0.3196 0.2139 1
S S3 8 0.2060 0.2620 0.4782 1
S S4 4 0.0000 0.1345 0.1409 1
S S5 4 0.0000 0.4611 0.4651 1
Cl Cl6 8 0.1991 0.0656 0.6374 1
O O7 4 0.0000 0.3327 0.8691 1
] | 2.893 | 0.021 | 0.5396 | 0.0275 |
MP | Sb2O3 | data_[Sb32O48]
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 [Fd-3m]
_cell_length_a [11.4911]
_cell_length_b [11.4911]
_cell_length_c [11.4911]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Sb2O3]
_chemical_formula_sum '[Sb32 O48]'
_cell_volume [1517.3530]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 32 0.1125 0.1125 0.3875 1
O O1 48 0.0000 0.0000 0.3149 1
] | 3.341 | 0.005 | 0.574 | 0.0088 |
MP | K8La(PSe4)4 | data_[K16La2P8Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
La 1.1000 1.9500 1.1720
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I222]
_cell_length_a [9.2890]
_cell_length_b [10.3788]
_cell_length_c [19.1393]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [23]
_chemical_formula_structural [K8La(PSe4)4]
_chemical_formula_sum '[K16 La2 P8 Se32]'
_cell_volume [1845.1883]
_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 8 0.1212 0.2461 0.9180 1
K K1 4 0.0000 0.0000 0.2573 1
K K2 4 0.0000 0.5000 0.2647 1
La La3 2 0.0000 0.0000 0.5000 1
P P4 8 0.2059 0.2483 0.6264 1
Se Se5 8 0.0291 0.2332 0.3936 1
Se Se6 8 0.1916 0.0791 0.0790 1
Se Se7 8 0.2040 0.4256 0.0719 1
Se Se8 8 0.2429 0.2498 0.2404 1
] | 0.087 | 0.041 | 0.0579 | 0.0465 |
MP | Na2Cu2Si4H4O13 | data_[Na2Cu2Si4H4O13]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cu 1.9000 1.3500 0.8200
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 [P-1]
_cell_length_a [5.2683]
_cell_length_b [6.4574]
_cell_length_c [8.7928]
_cell_angle_alpha [101.8710]
_cell_angle_beta [93.6169]
_cell_angle_gamma [103.1018]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na2Cu2Si4H4O13]
_chemical_formula_sum '[Na2 Cu2 Si4 H4 O13]'
_cell_volume [283.2107]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.3575 0.3609 0.1990 1
Si Si1 2 0.1073 0.3311 0.8313 1
Cu Cu2 2 0.2024 0.8783 0.9231 1
Si Si3 2 0.4732 0.8862 0.3142 1
H H4 2 0.0757 0.6948 0.5900 1
H H5 2 0.1596 0.2554 0.4992 1
O O6 2 0.0972 0.1629 0.9518 1
O O7 2 0.0983 0.2809 0.3980 1
O O8 2 0.1829 0.7106 0.2698 1
O O9 2 0.2337 0.5834 0.9132 1
O O10 2 0.3084 0.2646 0.6983 1
O O11 2 0.4805 0.9417 0.7956 1
O O12 1 0.5000 0.0000 0.5000 1
] | 0.186 | 0.048 | 0.1026 | 0.0526 |
MP | KLiEr2(MoO4)4 | data_[K4Li4Er8Mo16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
Er 1.2400 1.7500 1.0300
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [5.2456]
_cell_length_b [12.6858]
_cell_length_c [19.5752]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.2366]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KLiEr2(MoO4)4]
_chemical_formula_sum '[K4 Li4 Er8 Mo16 O64]'
_cell_volume [1300.5417]
_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 0.4690 0.7500 1
Li Li1 4 0.0000 0.1867 0.7500 1
Er Er2 8 0.0012 0.3531 0.9682 1
Mo Mo3 8 0.0108 0.2421 0.1474 1
Mo Mo4 8 0.0193 0.0623 0.5916 1
O O5 8 0.1105 0.0908 0.8296 1
O O6 8 0.1304 0.3614 0.3272 1
O O7 8 0.1659 0.1701 0.5417 1
O O8 8 0.1798 0.2605 0.0661 1
O O9 8 0.2316 0.2025 0.2140 1
O O10 8 0.2336 0.0472 0.1012 1
O O11 8 0.2390 0.4803 0.0365 1
O O12 8 0.2486 0.3499 0.6313 1
] | 3.26 | 0.014 | 0.5681 | 0.0199 |
MP | K3GeTe3 | data_[K24Ge8Te24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ge 2.0100 1.2500 0.7700
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.1854]
_cell_length_b [13.9163]
_cell_length_c [9.8381]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.5620]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K3GeTe3]
_chemical_formula_sum '[K24 Ge8 Te24]'
_cell_volume [2205.5162]
_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 0.0890 0.2789 0.6345 1
K K1 8 0.2364 0.0116 0.7250 1
K K2 4 0.0000 0.0941 0.2500 1
K K3 4 0.0000 0.4031 0.2500 1
Ge Ge4 8 0.1780 0.2536 0.0406 1
Te Te5 8 0.0887 0.1105 0.9374 1
Te Te6 8 0.1066 0.4164 0.9618 1
Te Te7 8 0.1892 0.2425 0.3090 1
] | 1.161 | 0.0 | 0.3427 | 0.0 |
MP | NbSeCl9 | data_[Nb8Se8Cl72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.5773]
_cell_length_b [19.7433]
_cell_length_c [13.0184]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.8708]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NbSeCl9]
_chemical_formula_sum '[Nb8 Se8 Cl72]'
_cell_volume [2830.8964]
_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 4 0.1646 0.5016 0.3312 1
Nb Nb1 4 0.4115 0.1645 0.3282 1
Se Se2 4 0.0630 0.1715 0.6423 1
Se Se3 4 0.4030 0.6537 0.8144 1
Cl Cl4 4 0.0244 0.0399 0.3173 1
Cl Cl5 4 0.0258 0.7362 0.3357 1
Cl Cl6 4 0.0583 0.1084 0.8255 1
Cl Cl7 4 0.1032 0.6205 0.9824 1
Cl Cl8 4 0.1098 0.2138 0.5109 1
Cl Cl9 4 0.1257 0.5398 0.4777 1
Cl Cl10 4 0.1912 0.0549 0.6711 1
Cl Cl11 4 0.2335 0.1134 0.1944 1
Cl Cl12 4 0.2417 0.7100 0.6863 1
Cl Cl13 4 0.2649 0.5966 0.3175 1
Cl Cl14 4 0.3057 0.2365 0.8379 1
Cl Cl15 4 0.3083 0.5669 0.8334 1
Cl Cl16 4 0.3459 0.0516 0.9644 1
Cl Cl17 4 0.3831 0.1144 0.4876 1
Cl Cl18 4 0.4057 0.7178 0.0087 1
Cl Cl19 4 0.4496 0.2173 0.1867 1
Cl Cl20 4 0.4574 0.6088 0.6925 1
Cl Cl21 4 0.4665 0.5729 0.1605 1
] | 2.078 | 0.004 | 0.4636 | 0.0073 |
MP | CdTe | data_[Cd2Te2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [4.6843]
_cell_length_b [4.6843]
_cell_length_c [7.6737]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [CdTe]
_chemical_formula_sum '[Cd2 Te2]'
_cell_volume [145.8226]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 2 0.3333 0.6667 0.0001 1
Te Te1 2 0.3333 0.6667 0.3749 1
] | 0.619 | 0.003 | 0.2354 | 0.0058 |
MP | Li5GeP3 | data_[Li20Ge4P12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ge 2.0100 1.2500 0.7700
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [13.0291]
_cell_length_b [5.9269]
_cell_length_c [8.5475]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8127]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li5GeP3]
_chemical_formula_sum '[Li20 Ge4 P12]'
_cell_volume [624.8008]
_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 0.0016 0.2427 0.7605 1
Li Li1 4 0.0033 0.2494 0.2469 1
Li Li2 4 0.1693 0.2597 0.0725 1
Li Li3 4 0.3286 0.2510 0.4047 1
Li Li4 4 0.3401 0.2401 0.9248 1
Ge Ge5 4 0.1686 0.2103 0.6222 1
P P6 4 0.0095 0.0202 0.5068 1
P P7 4 0.1685 0.4855 0.8104 1
P P8 4 0.3280 0.0221 0.6565 1
] | 0.754 | 0.01 | 0.2662 | 0.0152 |
MP | Ba2Sr3CaMg2(SiO4)4 | data_[Ba2Sr3Ca1Mg2Si4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [5.5455]
_cell_length_b [5.5455]
_cell_length_c [14.0836]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Ba2Sr3CaMg2(SiO4)4]
_chemical_formula_sum '[Ba2 Sr3 Ca1 Mg2 Si4 O16]'
_cell_volume [375.0832]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.6667 0.3333 0.2512 1
Ba Ba1 1 0.6667 0.3333 0.7493 1
Sr Sr2 1 0.0000 0.0000 0.9188 1
Sr Sr3 1 0.3333 0.6667 0.0815 1
Sr Sr4 1 0.3333 0.6667 0.5803 1
Ca Ca5 1 0.0000 0.0000 0.4159 1
Mg Mg6 1 0.6667 0.3333 0.0006 1
Mg Mg7 1 0.6667 0.3333 0.4992 1
Si Si8 1 0.0000 0.0000 0.1377 1
Si Si9 1 0.0000 0.0000 0.6335 1
Si Si10 1 0.3333 0.6667 0.3646 1
Si Si11 1 0.3333 0.6667 0.8650 1
O O12 3 0.0164 0.5082 0.9118 1
O O13 3 0.0164 0.5082 0.4114 1
O O14 3 0.3160 0.1580 0.0901 1
O O15 3 0.3165 0.1582 0.5868 1
O O16 1 0.0000 0.0000 0.2536 1
O O17 1 0.0000 0.0000 0.7484 1
O O18 1 0.3333 0.6667 0.2501 1
O O19 1 0.3333 0.6667 0.7502 1
] | 4.747 | 0.011 | 0.6602 | 0.0164 |
MP | Pr2Se3O16 | data_[Pr8Se12O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.3471]
_cell_length_b [7.2459]
_cell_length_c [19.9856]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.6809]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Pr2Se3O16]
_chemical_formula_sum '[Pr8 Se12 O64]'
_cell_volume [1443.5591]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.1034 0.2476 0.5272 1
Pr Pr1 4 0.2897 0.7225 0.3520 1
Se Se2 4 0.0043 0.5901 0.8427 1
Se Se3 4 0.2402 0.7454 0.6361 1
Se Se4 4 0.3901 0.1133 0.0347 1
O O5 4 0.0122 0.0902 0.8826 1
O O6 4 0.0248 0.2420 0.1120 1
O O7 4 0.0813 0.6859 0.8123 1
O O8 4 0.1001 0.0711 0.4209 1
O O9 4 0.1209 0.5754 0.5710 1
O O10 4 0.1313 0.5719 0.0848 1
O O11 4 0.1420 0.0055 0.7453 1
O O12 4 0.2513 0.2244 0.1958 1
O O13 4 0.2802 0.5061 0.4411 1
O O14 4 0.2902 0.0594 0.3805 1
O O15 4 0.2959 0.7117 0.7381 1
O O16 4 0.3197 0.1827 0.0743 1
O O17 4 0.3565 0.7474 0.1310 1
O O18 4 0.3591 0.5613 0.9920 1
O O19 4 0.4572 0.2012 0.5210 1
O O20 4 0.4654 0.0002 0.8915 1
] | 0.133 | 0.319 | 0.0799 | 0.218 |
MP | ZrFeCl6 | data_[Zr2Fe2Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Fe 1.8300 1.4000 0.8525
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [6.3643]
_cell_length_b [6.3643]
_cell_length_c [13.3392]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [ZrFeCl6]
_chemical_formula_sum '[Zr2 Fe2 Cl12]'
_cell_volume [467.9028]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 2 0.3333 0.6667 0.2500 1
Fe Fe1 2 0.0000 0.0000 0.2500 1
Cl Cl2 12 0.0248 0.3313 0.3567 1
] | 0.741 | 0.018 | 0.2634 | 0.0243 |
MP | Cs2Ni3S4 | data_[Cs4Ni6S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ni 1.9100 1.3500 0.7400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.8916]
_cell_length_b [5.8916]
_cell_length_c [15.2362]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Cs2Ni3S4]
_chemical_formula_sum '[Cs4 Ni6 S8]'
_cell_volume [458.0127]
_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 4 0.3333 0.6667 0.9092 1
Ni Ni1 6 0.1665 0.8335 0.2500 1
S S2 4 0.0000 0.0000 0.1571 1
S S3 4 0.3333 0.6667 0.3435 1
] | 0.907 | 0.0 | 0.2974 | 0.0 |
MP | Li2Cr3P4(HO4)4 | data_[Li4Cr6P8H8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
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 [9.0892]
_cell_length_b [8.2088]
_cell_length_c [9.2835]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.5079]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2Cr3P4(HO4)4]
_chemical_formula_sum '[Li4 Cr6 P8 H8 O32]'
_cell_volume [673.4980]
_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 0.0160 0.1656 0.4780 1
Cr Cr1 4 0.3597 0.6476 0.5037 1
Cr Cr2 2 0.5000 0.0000 0.5000 1
P P3 4 0.1696 0.5694 0.7715 1
P P4 4 0.3729 0.1896 0.2036 1
H H5 4 0.1162 0.5084 0.2912 1
H H6 4 0.2766 0.0404 0.7720 1
O O7 4 0.0439 0.5386 0.8534 1
O O8 4 0.1258 0.6695 0.6306 1
O O9 4 0.2137 0.1143 0.2273 1
O O10 4 0.2233 0.5037 0.3464 1
O O11 4 0.3155 0.6347 0.8794 1
O O12 4 0.3315 0.1448 0.6349 1
O O13 4 0.4386 0.0662 0.1128 1
O O14 4 0.4796 0.2001 0.3608 1
] | 2.848 | 0.032 | 0.5359 | 0.0383 |
MP | NaErF4 | data_[Na1Er1F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Er 1.2400 1.7500 1.0300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.7884]
_cell_length_b [3.7884]
_cell_length_c [5.4779]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [NaErF4]
_chemical_formula_sum '[Na1 Er1 F4]'
_cell_volume [78.6177]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.0000 0.0000 0.0000 1
Er Er1 1 0.5000 0.5000 0.5000 1
F F2 4 0.0000 0.5000 0.2704 1
] | 6.804 | 0.001 | 0.751 | 0.0024 |
MP | Al4GaSb5 | data_[Al8Ga2Sb10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Ga 1.8100 1.3000 0.7600
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [4.4098]
_cell_length_b [22.0245]
_cell_length_c [6.2249]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Al4GaSb5]
_chemical_formula_sum '[Al8 Ga2 Sb10]'
_cell_volume [604.5915]
_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 0.0000 0.2000 0.0000 1
Al Al1 4 0.0000 0.4000 0.0000 1
Ga Ga2 2 0.0000 0.0000 1.0000 1
Sb Sb3 4 0.0000 0.1000 0.7500 1
Sb Sb4 4 0.0000 0.3000 0.7500 1
Sb Sb5 2 0.0000 0.5000 0.7500 1
] | 0.986 | 0.009 | 0.3123 | 0.014 |
MP | AlF3 | data_[Al1F3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.6398]
_cell_length_b [3.6398]
_cell_length_c [3.6398]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [AlF3]
_chemical_formula_sum '[Al1 F3]'
_cell_volume [48.2217]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 1 0.0000 0.0000 0.0000 1
F F1 3 0.0000 0.0000 0.5000 1
] | 7.42 | 0.009 | 0.7732 | 0.014 |
MP | Ba3AlAs3 | data_[Ba24Al8As24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Al 1.6100 1.2500 0.6750
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [20.1376]
_cell_length_b [6.9318]
_cell_length_c [13.5093]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Ba3AlAs3]
_chemical_formula_sum '[Ba24 Al8 As24]'
_cell_volume [1885.7786]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 16 0.1763 0.1880 0.6300 1
Ba Ba1 8 0.0000 0.1695 0.3469 1
Al Al2 8 0.0827 0.0000 0.0000 1
As As3 16 0.1559 0.1910 0.8822 1
As As4 8 0.0000 0.2029 0.0961 1
] | 0.684 | 0.0 | 0.2506 | 0.0 |
MP | OsCl4O | data_[Os4Cl16O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Os 2.2000 1.3000 0.6730
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.2095]
_cell_length_b [6.0087]
_cell_length_c [12.7312]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.5170]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [OsCl4O]
_chemical_formula_sum '[Os4 Cl16 O4]'
_cell_volume [731.4684]
_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
[
Os Os0 4 0.2293 0.6107 0.9702 1
Cl Cl1 4 0.1152 0.1597 0.3467 1
Cl Cl2 4 0.2694 0.1635 0.6007 1
Cl Cl3 4 0.2934 0.7383 0.8276 1
Cl Cl4 4 0.4414 0.7416 0.0817 1
O O5 4 0.1076 0.7168 0.4851 1
] | 1.058 | 0.239 | 0.3252 | 0.1776 |
MP | Na2HgSb | data_[Na4Hg2Sb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Hg 2.0000 1.5000 1.2450
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [12.1376]
_cell_length_b [12.1924]
_cell_length_c [17.2453]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Na2HgSb]
_chemical_formula_sum '[Na4 Hg2 Sb2]'
_cell_volume [2552.0907]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.2408 0.0000 1
Hg Hg1 2 0.0000 0.5000 0.0000 1
Sb Sb2 2 0.0000 0.0000 0.0000 1
] | 0.009 | 0.902 | 0.0097 | 0.4276 |
MP | Dy3Mg2MoS8 | data_[Dy9Mg6Mo3S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Mg 1.3100 1.5000 0.8600
Mo 2.1600 1.4500 0.7750
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.8433]
_cell_length_b [7.8433]
_cell_length_c [18.7216]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Dy3Mg2MoS8]
_chemical_formula_sum '[Dy9 Mg6 Mo3 S24]'
_cell_volume [997.4033]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 9 0.0000 0.5000 0.0000 1
Mg Mg1 6 0.0000 0.0000 0.1255 1
Mo Mo2 3 -0.0000 -0.0000 0.5000 1
S S3 18 0.0227 0.5113 0.2452 1
S S4 6 0.0000 0.0000 0.2550 1
] | 0.498 | 0.112 | 0.2045 | 0.1012 |
MP | SiO2 | data_[Si28O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [5.2769]
_cell_length_b [22.6795]
_cell_length_c [14.0842]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si28 O56]'
_cell_volume [1685.5657]
_cell_formula_units_Z [28]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 4 0.0000 0.1280 0.2273 1
Si Si1 4 0.0000 0.1774 0.8221 1
Si Si2 4 0.0000 0.1998 0.4055 1
Si Si3 4 0.0000 0.2201 0.6159 1
Si Si4 4 0.0000 0.3161 0.8708 1
Si Si5 4 0.0000 0.3720 0.0793 1
Si Si6 2 0.0000 0.0000 0.1438 1
Si Si7 2 0.0000 0.5000 0.9894 1
O O8 8 0.2494 0.1570 0.1793 1
O O9 8 0.2497 0.1432 0.8592 1
O O10 8 0.2497 0.2384 0.3797 1
O O11 4 0.0000 0.0573 0.2125 1
O O12 4 0.0000 0.1401 0.3415 1
O O13 4 0.0000 0.1758 0.7063 1
O O14 4 0.0000 0.1818 0.5177 1
O O15 4 0.0000 0.2448 0.8615 1
O O16 4 0.0000 0.3329 0.9826 1
O O17 4 0.0000 0.4421 0.0565 1
O O18 4 0.2500 0.5000 0.9226 1
] | 5.723 | 0.023 | 0.7071 | 0.0295 |
MP | Ba2B2O5 | data_[Ba8B8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.4748]
_cell_length_b [5.6134]
_cell_length_c [12.5226]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8483]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba2B2O5]
_chemical_formula_sum '[Ba8 B8 O20]'
_cell_volume [595.6623]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.1213 0.0827 0.8440 1
Ba Ba1 4 0.3837 0.5482 0.6341 1
B B2 4 0.1631 0.0655 0.5926 1
B B3 4 0.3369 0.5430 0.9188 1
O O4 4 0.1141 0.2244 0.1382 1
O O5 4 0.1420 0.6502 0.1408 1
O O6 4 0.2480 0.0961 0.4953 1
O O7 4 0.3529 0.7152 0.4279 1
O O8 4 0.3941 0.0950 0.3375 1
] | 4.236 | 0.0 | 0.6319 | 0.0 |
MP | Li7VN4 | data_[Li56V8N32]
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
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-43n]
_cell_length_a [9.6272]
_cell_length_b [9.6272]
_cell_length_c [9.6272]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [218]
_chemical_formula_structural [Li7VN4]
_chemical_formula_sum '[Li56 V8 N32]'
_cell_volume [892.2731]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 24 0.0161 0.2505 0.2369 1
Li Li1 12 0.0000 0.0000 0.2647 1
Li Li2 8 0.2343 0.2343 0.7657 1
Li Li3 6 0.0000 0.0000 0.5000 1
Li Li4 6 0.0000 0.5000 0.2500 1
V V5 6 0.0000 0.2500 0.5000 1
V V6 2 0.0000 0.0000 0.0000 1
N N7 24 0.1081 0.3579 0.6160 1
N N8 8 0.1103 0.1103 0.8897 1
] | 2.9 | 0.003 | 0.5402 | 0.0058 |
MP | KAg(PO3)2 | data_[K4Ag4P8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.1535]
_cell_length_b [13.3740]
_cell_length_c [7.6229]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.3483]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KAg(PO3)2]
_chemical_formula_sum '[K4 Ag4 P8 O24]'
_cell_volume [625.5375]
_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 0.2997 0.1695 0.7317 1
Ag Ag1 4 0.1870 0.0285 0.3032 1
P P2 4 0.1524 0.6736 0.5061 1
P P3 4 0.3136 0.6319 0.1513 1
O O4 4 0.0752 0.1469 0.0624 1
O O5 4 0.1394 0.7065 0.0469 1
O O6 4 0.2139 0.5292 0.1363 1
O O7 4 0.2632 0.6225 0.6640 1
O O8 4 0.3220 0.6713 0.3531 1
O O9 4 0.4614 0.1510 0.4059 1
] | 2.904 | 0.0 | 0.5405 | 0.0 |
MP | Ti3Si6N11 | data_[Ti6Si12N22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4bm]
_cell_length_a [9.7225]
_cell_length_b [9.7225]
_cell_length_c [4.8105]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [100]
_chemical_formula_structural [Ti3Si6N11]
_chemical_formula_sum '[Ti6 Si12 N22]'
_cell_volume [454.7300]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.1969 0.3031 0.9357 1
Ti Ti1 2 0.0000 0.0000 0.9688 1
Si Si2 8 0.0828 0.7970 0.5304 1
Si Si3 4 0.1197 0.6197 0.0491 1
N N4 8 0.0752 0.1818 0.6802 1
N N5 8 0.0895 0.7881 0.1739 1
N N6 4 0.1571 0.6571 0.6987 1
N N7 2 0.0000 0.5000 0.0947 1
] | 0.016 | 0.381 | 0.0153 | 0.2464 |
MP | Ba(FeO2)2 | data_[Ba8Fe16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [8.6179]
_cell_length_b [19.4420]
_cell_length_c [5.5066]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba(FeO2)2]
_chemical_formula_sum '[Ba8 Fe16 O32]'
_cell_volume [922.6277]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.1302 0.2573 1
Ba Ba1 4 0.0000 0.3801 0.7244 1
Fe Fe2 8 0.2084 0.7099 0.7526 1
Fe Fe3 8 0.2199 0.4561 0.2315 1
O O4 8 0.2052 0.1265 0.8783 1
O O5 8 0.2123 0.2911 0.9057 1
O O6 8 0.2220 0.9616 0.8975 1
O O7 4 0.0000 0.2827 0.3583 1
O O8 4 0.0000 0.4491 0.2439 1
] | 1.742 | 0.0 | 0.4251 | 0.0 |
MP | NaSrFeF6 | data_[Na4Sr4Fe4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sr 0.9500 2.0000 1.3200
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.4736]
_cell_length_b [9.4680]
_cell_length_c [10.5184]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [NaSrFeF6]
_chemical_formula_sum '[Na4 Sr4 Fe4 F24]'
_cell_volume [545.1067]
_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 0.0427 0.6474 0.0843 1
Sr Sr1 4 0.0070 0.1848 0.8233 1
Fe Fe2 4 0.0368 0.0008 0.1263 1
F F3 4 0.1403 0.4961 0.5345 1
F F4 4 0.1587 0.3385 0.3176 1
F F5 4 0.2101 0.6225 0.2958 1
F F6 4 0.2116 0.1433 0.5869 1
F F7 4 0.2189 0.1595 0.0483 1
F F8 4 0.2194 0.0212 0.2856 1
] | 3.461 | 0.0 | 0.5825 | 0.0 |
MP | Li2MgCo3O8 | data_[Li4Mg2Co6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [5.9565]
_cell_length_b [5.7443]
_cell_length_c [8.2038]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3924]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Li2MgCo3O8]
_chemical_formula_sum '[Li4 Mg2 Co6 O16]'
_cell_volume [280.6172]
_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 0.0000 0.0000 0.0000 1
Li Li1 1 0.0000 0.5000 0.0000 1
Li Li2 1 0.5000 0.0000 0.5000 1
Li Li3 1 0.5000 0.5000 0.5000 1
Mg Mg4 1 0.0000 0.5000 0.5000 1
Mg Mg5 1 0.5000 0.0000 0.0000 1
Co Co6 4 0.2495 0.2503 0.7474 1
Co Co7 1 0.0000 0.0000 0.5000 1
Co Co8 1 0.5000 0.5000 0.0000 1
O O9 4 0.2248 0.2324 0.5203 1
O O10 4 0.2724 0.2668 0.9768 1
O O11 2 0.0324 0.0000 0.7384 1
O O12 2 0.0482 0.5000 0.7472 1
O O13 2 0.4499 0.0000 0.7516 1
O O14 2 0.4619 0.5000 0.7455 1
] | 0.815 | 0.023 | 0.2791 | 0.0295 |
MP | Li3Cr(PO4)2 | data_[Li27Cr9P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.8847]
_cell_length_b [8.8847]
_cell_length_c [20.0367]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Li3Cr(PO4)2]
_chemical_formula_sum '[Li27 Cr9 P18 O72]'
_cell_volume [1369.7513]
_cell_formula_units_Z [9]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0471 0.6154 0.7578 1
Li Li1 9 0.0709 0.3388 0.5824 1
Li Li2 3 0.0000 0.0000 0.0095 1
Li Li3 3 0.0000 0.0000 0.1523 1
Li Li4 3 0.0000 0.0000 0.4976 1
Cr Cr5 3 0.0000 0.0000 0.3566 1
Cr Cr6 3 0.0000 0.0000 0.6418 1
Cr Cr7 3 0.0000 0.0000 0.8572 1
P P8 9 0.0350 0.6683 0.9149 1
P P9 9 0.0386 0.3689 0.4150 1
O O10 9 0.0007 0.8241 0.5783 1
O O11 9 0.0046 0.7923 0.1843 1
O O12 9 0.0081 0.1795 0.4219 1
O O13 9 0.0098 0.8314 0.9229 1
O O14 9 0.1365 0.6743 0.9780 1
O O15 9 0.1375 0.4609 0.4798 1
O O16 9 0.1432 0.4628 0.3521 1
O O17 9 0.1622 0.4728 0.7408 1
] | 2.755 | 0.066 | 0.5281 | 0.0675 |
MP | PWO4 | data_[P4W4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.2048]
_cell_length_b [5.9930]
_cell_length_c [5.1075]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [PWO4]
_chemical_formula_sum '[P4 W4 O16]'
_cell_volume [312.3640]
_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 0.0863 0.2500 0.8690 1
W W1 4 0.2284 0.7500 0.9357 1
O O2 8 0.1578 0.0473 0.7234 1
O O3 4 0.0598 0.7500 0.1873 1
O O4 4 0.1143 0.2500 0.1614 1
] | 3.162 | 0.104 | 0.5608 | 0.0957 |
MP | LiTa3O8 | data_[Li4Ta12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [17.1620]
_cell_length_b [3.9109]
_cell_length_c [8.9858]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [LiTa3O8]
_chemical_formula_sum '[Li4 Ta12 O32]'
_cell_volume [603.1282]
_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 0.1136 0.0000 0.0656 1
Ta Ta1 4 0.0593 0.5000 0.8080 1
Ta Ta2 4 0.1325 0.5000 0.3970 1
Ta Ta3 2 0.2500 0.5000 0.0541 1
Ta Ta4 2 0.2500 0.5000 0.6879 1
O O5 4 0.0229 0.5000 0.3305 1
O O6 4 0.0667 0.0000 0.8426 1
O O7 4 0.1309 0.5000 0.6207 1
O O8 4 0.1321 0.0000 0.3935 1
O O9 4 0.1582 0.5000 0.1789 1
O O10 4 0.1764 0.5000 0.8775 1
O O11 2 0.0000 0.5000 0.0000 1
O O12 2 0.2500 0.0000 0.0600 1
O O13 2 0.2500 0.0000 0.6931 1
O O14 2 0.2500 0.5000 0.4540 1
] | 2.207 | 0.041 | 0.4771 | 0.0465 |
MP | Ce3Bi4Pt3 | data_[Ce12Bi16Pt12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Bi 2.0200 1.6000 1.0350
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [10.0614]
_cell_length_b [10.0614]
_cell_length_c [10.0614]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [Ce3Bi4Pt3]
_chemical_formula_sum '[Ce12 Bi16 Pt12]'
_cell_volume [1018.5467]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 12 0.0000 0.2500 0.3750 1
Bi Bi1 16 0.0893 0.0893 0.0893 1
Pt Pt2 12 0.0000 0.2500 0.8750 1
] | 0.204 | 0.0 | 0.1098 | 0.0 |
MP | Li2FeF4 | data_[Li36Fe18F72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [14.3770]
_cell_length_b [14.3770]
_cell_length_c [9.6374]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Li2FeF4]
_chemical_formula_sum '[Li36 Fe18 F72]'
_cell_volume [1725.1461]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 18 0.0393 0.2089 0.9118 1
Li Li1 18 0.0462 0.2272 0.5886 1
Fe Fe2 18 0.0475 0.2493 0.2435 1
F F3 18 0.0094 0.6893 0.0594 1
F F4 18 0.0909 0.5525 0.0879 1
F F5 18 0.0934 0.1970 0.0868 1
F F6 18 0.1016 0.8874 0.7465 1
] | 3.604 | 0.059 | 0.5923 | 0.0618 |
MP | KSb2PO8 | data_[K8Sb16P8O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sb 2.0500 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [12.5274]
_cell_length_b [7.1917]
_cell_length_c [15.2608]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.9752]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [KSb2PO8]
_chemical_formula_sum '[K8 Sb16 P8 O64]'
_cell_volume [1367.4232]
_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 4 0.0303 0.1214 0.8880 1
K K1 4 0.4717 0.3796 0.1185 1
Sb Sb2 4 0.1758 0.3687 0.4383 1
Sb Sb3 4 0.2477 0.3730 0.7548 1
Sb Sb4 4 0.2507 0.1273 0.2482 1
Sb Sb5 4 0.3218 0.1318 0.5647 1
P P6 4 0.0998 0.3870 0.1075 1
P P7 4 0.3984 0.1122 0.8953 1
O O8 4 0.0138 0.3696 0.4391 1
O O9 4 0.1106 0.4477 0.6738 1
O O10 4 0.1262 0.1997 0.1557 1
O O11 4 0.1603 0.1777 0.3439 1
O O12 4 0.1635 0.4226 0.8552 1
O O13 4 0.1650 0.1670 0.5296 1
O O14 4 0.1736 0.4182 0.0333 1
O O15 4 0.1822 0.1220 0.7489 1
O O16 4 0.3167 0.3781 0.2547 1
O O17 4 0.3250 0.0780 0.9692 1
O O18 4 0.3316 0.0818 0.1451 1
O O19 4 0.3321 0.3354 0.4741 1
O O20 4 0.3390 0.3188 0.6606 1
O O21 4 0.3709 0.3012 0.8490 1
O O22 4 0.3888 0.0491 0.3268 1
O O23 4 0.4843 0.1351 0.5643 1
] | 2.361 | 0.0 | 0.4924 | 0.0 |
MP | K3Be3B3P6O25 | data_[K12Be12B12P24O100]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Be 1.5700 1.0500 0.5900
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 [P4_132]
_cell_length_a [12.7185]
_cell_length_b [12.7185]
_cell_length_c [12.7185]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [213]
_chemical_formula_structural [K3Be3B3P6O25]
_chemical_formula_sum '[K12 Be12 B12 P24 O100]'
_cell_volume [2057.3525]
_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 0.0998 0.9002 0.4002 1
K K1 4 0.1250 0.3750 0.6250 1
Be Be2 12 0.0666 0.8750 0.6834 1
B B3 12 0.1092 0.1250 0.8592 1
P P4 24 0.0880 0.3934 0.3395 1
O O5 24 0.0031 0.6051 0.6234 1
O O6 24 0.0216 0.1277 0.3798 1
O O7 24 0.0354 0.8978 0.1734 1
O O8 24 0.0583 0.3715 0.8340 1
O O9 4 0.1250 0.6250 0.8750 1
] | 0.002 | 0.048 | 0.0029 | 0.0526 |
MP | Li2Nb(PO3)5 | data_[Li4Nb2P10O30]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.3653]
_cell_length_b [13.5646]
_cell_length_c [8.8921]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.9750]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li2Nb(PO3)5]
_chemical_formula_sum '[Li4 Nb2 P10 O30]'
_cell_volume [633.0681]
_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 0.0568 0.1215 0.0866 1
Nb Nb1 2 0.5000 0.0000 0.5000 1
P P2 4 0.0042 0.1418 0.5147 1
P P3 4 0.3365 0.0779 0.8189 1
P P4 2 0.4580 0.7500 0.9838 1
O O5 4 0.1262 0.0735 0.4173 1
O O6 4 0.1496 0.1435 0.6905 1
O O7 4 0.1861 0.0379 0.9285 1
O O8 4 0.2782 0.6321 0.4899 1
O O9 4 0.4585 0.6582 0.1027 1
O O10 4 0.4849 0.0077 0.7375 1
O O11 2 0.0628 0.2500 0.4611 1
O O12 2 0.1974 0.7500 0.8835 1
O O13 2 0.2998 0.2500 0.0762 1
] | 0.065 | 0.081 | 0.0462 | 0.079 |
MP | Cs3Li4(BO2)7 | data_[Cs9Li12B21O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [7.0290]
_cell_length_b [7.0290]
_cell_length_c [27.1828]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [Cs3Li4(BO2)7]
_chemical_formula_sum '[Cs9 Li12 B21 O42]'
_cell_volume [1163.0684]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 6 0.0046 0.5323 0.3913 1
Cs Cs1 3 0.0000 0.9222 0.1667 1
Li Li2 6 0.1176 0.4626 0.6223 1
Li Li3 6 0.2479 0.6083 0.5220 1
B B4 6 0.0297 0.4889 0.0846 1
B B5 6 0.0866 0.7779 0.7092 1
B B6 6 0.1493 0.6452 0.7922 1
B B7 3 0.0000 0.0335 0.6667 1
O O8 6 0.0008 0.9304 0.7111 1
O O9 6 0.0109 0.6303 0.7538 1
O O10 6 0.0770 0.5028 0.8298 1
O O11 6 0.0903 0.4224 0.0420 1
O O12 6 0.1574 0.6506 0.2441 1
O O13 6 0.1855 0.5584 0.1243 1
O O14 3 0.0000 0.2246 0.6667 1
O O15 3 0.0000 0.6289 0.6667 1
] | 4.53 | 0.0 | 0.6485 | 0.0 |
MP | La(ClO3)3 | data_[La4Cl12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [10.2544]
_cell_length_b [15.5450]
_cell_length_c [8.6616]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [La(ClO3)3]
_chemical_formula_sum '[La4 Cl12 O36]'
_cell_volume [1380.7080]
_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 0.2500 0.1670 0.5031 1
Cl Cl1 8 0.0012 0.1294 0.1272 1
Cl Cl2 4 0.0000 0.0000 0.7419 1
O O3 8 0.0058 0.2863 0.5464 1
O O4 8 0.0087 0.0827 0.6544 1
O O5 8 0.0108 0.1279 0.2993 1
O O6 4 0.2500 0.0376 0.4296 1
O O7 4 0.2500 0.1991 0.7342 1
O O8 4 0.2500 0.2661 0.3368 1
] | 0.224 | 0.618 | 0.1175 | 0.3392 |
MP | CoSb3(PO4)6 | data_[Co3Sb9P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
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 [R3]
_cell_length_a [8.5607]
_cell_length_b [8.5607]
_cell_length_c [21.9446]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [CoSb3(PO4)6]
_chemical_formula_sum '[Co3 Sb9 P18 O72]'
_cell_volume [1392.7530]
_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
[
Co Co0 3 0.0000 0.0000 0.8559 1
Sb Sb1 3 0.0000 0.0000 0.1431 1
Sb Sb2 3 0.0000 0.0000 0.3565 1
Sb Sb3 3 0.0000 0.0000 0.6433 1
P P4 9 0.0440 0.6740 0.9157 1
P P5 9 0.0511 0.3840 0.4192 1
O O6 9 0.0288 0.1933 0.4119 1
O O7 9 0.0289 0.8403 0.9104 1
O O8 9 0.0331 0.2084 0.6919 1
O O9 9 0.0366 0.8291 0.1926 1
O O10 9 0.1580 0.6986 0.9741 1
O O11 9 0.1634 0.4651 0.4752 1
O O12 9 0.1688 0.4740 0.7545 1
O O13 9 0.1708 0.6980 0.2549 1
] | 1.626 | 0.005 | 0.4105 | 0.0088 |
MP | Y2ZnCd | data_[Y4Zn2Cd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Zn 1.6500 1.3500 0.8800
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [12.3843]
_cell_length_b [12.6710]
_cell_length_c [17.9359]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Y2ZnCd]
_chemical_formula_sum '[Y4 Zn2 Cd2]'
_cell_volume [2814.5031]
_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 0.2426 0.0000 0.0000 1
Zn Zn1 2 0.0000 0.0000 0.0000 1
Cd Cd2 2 0.0000 0.5000 0.5000 1
] | 0.027 | 2.445 | 0.0232 | 0.7218 |
MP | LiTb(WO4)2 | data_[Li2Tb2W4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Tb 1.1000 1.7500 0.9815
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [5.1378]
_cell_length_b [5.8786]
_cell_length_c [11.0054]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.4447]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [LiTb(WO4)2]
_chemical_formula_sum '[Li2 Tb2 W4 O16]'
_cell_volume [304.9562]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.3069 0.7500 1
Tb Tb1 2 0.5000 0.3066 0.2500 1
W W2 4 0.2638 0.1747 0.5136 1
O O3 4 0.1475 0.1076 0.0962 1
O O4 4 0.2317 0.3731 0.6345 1
O O5 4 0.2787 0.3729 0.3878 1
O O6 4 0.3524 0.0870 0.8885 1
] | 3.775 | 0.001 | 0.6036 | 0.0024 |
MP | Cd5Te4S | data_[Cd15Te12S3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Te 2.1000 1.4000 1.2933
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.5967]
_cell_length_b [4.5967]
_cell_length_c [56.1968]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Cd5Te4S]
_chemical_formula_sum '[Cd15 Te12 S3]'
_cell_volume [1028.3498]
_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 0.0050 1
Cd Cd1 3 0.0000 0.0000 0.2001 1
Cd Cd2 3 0.0000 0.0000 0.3951 1
Cd Cd3 3 0.0000 0.0000 0.6025 1
Cd Cd4 3 0.0000 0.0000 0.7977 1
Te Te5 3 0.0000 0.0000 0.2509 1
Te Te6 3 0.0000 0.0000 0.4462 1
Te Te7 3 0.0000 0.0000 0.6533 1
Te Te8 3 0.0000 0.0000 0.8486 1
S S9 3 0.0000 0.0000 0.0506 1
] | 0.29 | 0.043 | 0.1413 | 0.0483 |
MP | Na3SiSbCO7 | data_[Na6Si2Sb2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Si 1.9000 1.1000 0.5400
Sb 2.0500 1.4500 0.8300
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.1221]
_cell_length_b [7.0723]
_cell_length_c [9.4886]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0445]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na3SiSbCO7]
_chemical_formula_sum '[Na6 Si2 Sb2 C2 O14]'
_cell_volume [343.6665]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.2519 0.5069 0.2499 1
Na Na1 2 0.2209 0.2500 0.9111 1
Si Si2 2 0.2834 0.2500 0.5933 1
Sb Sb3 2 0.2338 0.7500 0.6338 1
C C4 2 0.2748 0.7500 0.9504 1
O O5 4 0.1908 0.0636 0.6828 1
O O6 2 0.0573 0.7500 0.8742 1
O O7 2 0.1579 0.2500 0.4277 1
O O8 2 0.2588 0.7500 0.0872 1
O O9 2 0.3927 0.7500 0.4183 1
O O10 2 0.4998 0.2500 0.1089 1
] | 3.163 | 0.033 | 0.5608 | 0.0392 |
MP | KNa3V2(MoO6)2 | data_[K4Na12V8Mo8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmm2]
_cell_length_a [11.0152]
_cell_length_b [11.0349]
_cell_length_c [7.8474]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [KNa3V2(MoO6)2]
_chemical_formula_sum '[K4 Na12 V8 Mo8 O48]'
_cell_volume [953.8663]
_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 0.2457 0.5000 0.7434 1
Na Na1 4 0.0000 0.2624 0.2688 1
Na Na2 4 0.0000 0.2627 0.7314 1
Na Na3 4 0.2375 0.5000 0.2688 1
V V4 4 0.2500 0.2500 0.4979 1
V V5 2 0.0000 0.5000 0.0227 1
V V6 2 0.0000 0.5000 0.5153 1
Mo Mo7 4 0.2500 0.2500 0.0009 1
Mo Mo8 2 0.0000 0.0000 0.0000 1
Mo Mo9 2 0.0000 0.0000 0.4966 1
O O10 8 0.1218 0.1225 0.4964 1
O O11 8 0.1230 0.1233 0.0017 1
O O12 8 0.1251 0.3730 0.0005 1
O O13 8 0.1285 0.3687 0.4927 1
O O14 4 0.2500 0.2500 0.2418 1
O O15 4 0.2500 0.2500 0.7568 1
O O16 2 0.0000 0.0000 0.2443 1
O O17 2 0.0000 0.0000 0.7542 1
O O18 2 0.0000 0.5000 0.2450 1
O O19 2 0.0000 0.5000 0.7373 1
] | 0.556 | 0.103 | 0.2197 | 0.095 |
MP | ZrAlFe2 | data_[Zr2Al2Fe4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Al 1.6100 1.2500 0.6750
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.1132]
_cell_length_b [10.7078]
_cell_length_c [15.0743]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [ZrAlFe2]
_chemical_formula_sum '[Zr2 Al2 Fe4]'
_cell_volume [1470.9905]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 2 0.0000 0.5000 0.5000 1
Al Al1 2 0.0000 0.0000 0.0000 1
Fe Fe2 4 0.2366 0.5000 0.5000 1
] | 0.024 | 3.276 | 0.0212 | 0.8211 |
MP | P2WO8 | data_[P4W2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.2446]
_cell_length_b [7.2067]
_cell_length_c [9.5193]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.6924]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [P2WO8]
_chemical_formula_sum '[P4 W2 O16]'
_cell_volume [302.7973]
_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
[
P P0 4 0.2968 0.1659 0.7919 1
W W1 2 0.0000 0.0000 0.0000 1
O O2 4 0.1693 0.1661 0.9102 1
O O3 4 0.1875 0.0128 0.6722 1
O O4 4 0.2171 0.1332 0.2112 1
O O5 4 0.3457 0.6647 0.5793 1
] | 2.046 | 0.072 | 0.4602 | 0.0722 |
MP | SrCaTiMnO6 | data_[Sr2Ca2Ti2Mn2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.4682]
_cell_length_b [5.4539]
_cell_length_c [7.7036]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0495]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [SrCaTiMnO6]
_chemical_formula_sum '[Sr2 Ca2 Ti2 Mn2 O12]'
_cell_volume [229.7407]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.2537 0.0122 0.4995 1
Ca Ca1 2 0.2471 0.9815 0.0003 1
Ti Ti2 2 0.2519 0.4999 0.7549 1
Mn Mn3 2 0.2512 0.5000 0.2461 1
O O4 2 0.0162 0.2283 0.7859 1
O O5 2 0.0233 0.2328 0.2146 1
O O6 2 0.2052 0.4981 0.4972 1
O O7 2 0.3129 0.5089 0.0028 1
O O8 2 0.4790 0.7666 0.2705 1
O O9 2 0.4835 0.7717 0.7293 1
] | 1.536 | 0.023 | 0.3986 | 0.0295 |
MP | BaV2(CuO4)2 | data_[Ba8V16Cu16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
V 1.6300 1.3500 0.7775
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [13.1018]
_cell_length_b [13.1018]
_cell_length_c [8.2073]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [BaV2(CuO4)2]
_chemical_formula_sum '[Ba8 V16 Cu16 O64]'
_cell_volume [1408.8467]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0000 0.0000 1
Ba Ba1 4 0.0000 0.0000 0.5000 1
V V2 8 0.0486 0.2500 0.6250 1
V V3 8 0.1001 0.7500 0.1250 1
Cu Cu4 16 0.1566 0.1767 0.2573 1
O O5 16 0.0230 0.6616 0.0349 1
O O6 16 0.0271 0.6581 0.5253 1
O O7 16 0.1247 0.1835 0.4873 1
O O8 16 0.1744 0.6777 0.2708 1
] | 0.162 | 0.033 | 0.0926 | 0.0392 |
MP | SbN | data_[Sb4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [5.5774]
_cell_length_b [6.0679]
_cell_length_c [5.1581]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [SbN]
_chemical_formula_sum '[Sb4 N4]'
_cell_volume [174.5687]
_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 0.0439 0.1943 0.1736 1
N N1 4 0.1094 0.1076 0.5595 1
] | 1.557 | 0.26 | 0.4014 | 0.1886 |
MP | Li17(CoO4)3 | data_[Li34Co6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.5897]
_cell_length_b [8.0829]
_cell_length_c [11.4671]
_cell_angle_alpha [89.7363]
_cell_angle_beta [89.9229]
_cell_angle_gamma [89.9512]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li17(CoO4)3]
_chemical_formula_sum '[Li34 Co6 O24]'
_cell_volume [610.7798]
_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 0.0258 0.2366 0.2678 1
Li Li1 1 0.0297 0.8955 0.9206 1
Li Li2 1 0.0310 0.9395 0.4077 1
Li Li3 1 0.0326 0.2817 0.7401 1
Li Li4 1 0.0357 0.6027 0.0717 1
Li Li5 1 0.2261 0.7188 0.4928 1
Li Li6 1 0.2449 0.3945 0.1507 1
Li Li7 1 0.2466 0.9002 0.6484 1
Li Li8 1 0.2504 0.0690 0.8121 1
Li Li9 1 0.2506 0.5665 0.3108 1
Li Li10 1 0.2694 0.2169 0.9875 1
Li Li11 1 0.4657 0.9275 0.4096 1
Li Li12 1 0.4675 0.5610 0.5927 1
Li Li13 1 0.4679 0.5923 0.0727 1
Li Li14 1 0.4723 0.9151 0.9319 1
Li Li15 1 0.4793 0.2171 0.2447 1
Li Li16 1 0.4817 0.2796 0.7367 1
Li Li17 1 0.5287 0.7711 0.7429 1
Li Li18 1 0.5329 0.4336 0.3968 1
Li Li19 1 0.5370 0.3882 0.9271 1
Li Li20 1 0.5388 0.7198 0.2621 1
Li Li21 1 0.5395 0.0563 0.5968 1
Li Li22 1 0.7261 0.9482 0.1814 1
Li Li23 1 0.7444 0.2732 0.5184 1
Li Li24 1 0.7476 0.7657 0.0181 1
Li Li25 1 0.7504 0.0985 0.3553 1
Li Li26 1 0.7508 0.5995 0.8532 1
Li Li27 1 0.7714 0.4527 0.6756 1
Li Li28 1 0.9539 0.1106 0.0726 1
Li Li29 1 0.9600 0.7323 0.2597 1
Li Li30 1 0.9646 0.0683 0.5959 1
Li Li31 1 0.9693 0.4550 0.4193 1
Li Li32 1 0.9735 0.7506 0.7292 1
Li Li33 1 0.9762 0.3920 0.9296 1
Co Co34 1 0.2528 0.9188 0.1643 1
Co Co35 1 0.2534 0.2535 0.4995 1
Co Co36 1 0.2535 0.5818 0.8351 1
Co Co37 1 0.7530 0.0852 0.8312 1
Co Co38 1 0.7530 0.7461 0.5031 1
Co Co39 1 0.7540 0.4156 0.1676 1
O O40 1 0.0070 0.8389 0.5662 1
O O41 1 0.0128 0.4921 0.2402 1
O O42 1 0.0179 0.1510 0.9048 1
O O43 1 0.2313 0.1494 0.1575 1
O O44 1 0.2461 0.8145 0.3189 1
O O45 1 0.2521 0.1536 0.6489 1
O O46 1 0.2524 0.8315 0.8147 1
O O47 1 0.2538 0.4710 0.9950 1
O O48 1 0.2621 0.4805 0.4723 1
O O49 1 0.4800 0.8186 0.5694 1
O O50 1 0.4833 0.4817 0.2339 1
O O51 1 0.4853 0.1572 0.8874 1
O O52 1 0.4944 0.8328 0.1032 1
O O53 1 0.5026 0.1756 0.4310 1
O O54 1 0.5181 0.5171 0.7604 1
O O55 1 0.7287 0.5041 0.5086 1
O O56 1 0.7452 0.8568 0.3411 1
O O57 1 0.7505 0.8382 0.8537 1
O O58 1 0.7518 0.5226 0.0117 1
O O59 1 0.7543 0.1928 0.6717 1
O O60 1 0.7639 0.1758 0.1977 1
O O61 1 0.9874 0.5107 0.7764 1
O O62 1 0.9935 0.8502 0.0986 1
O O63 1 0.9957 0.1862 0.4363 1
] | 0.345 | 0.015 | 0.1596 | 0.021 |
MP | BN | data_[B8N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [3.2876]
_cell_length_b [9.4311]
_cell_length_c [4.3486]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9219]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [BN]
_chemical_formula_sum '[B8 N8]'
_cell_volume [129.6590]
_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
[
B B0 4 0.0004 0.4340 0.5002 1
B B1 4 0.3706 0.1936 0.4918 1
N N2 4 0.0820 0.3037 0.3408 1
N N3 4 0.4458 0.0659 0.3211 1
] | 3.577 | 0.219 | 0.5905 | 0.1667 |
MP | LiMn2(PO4)3 | data_[Li4Mn8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.8356]
_cell_length_b [12.1966]
_cell_length_c [6.1882]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.9456]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiMn2(PO4)3]
_chemical_formula_sum '[Li4 Mn8 P12 O48]'
_cell_volume [822.6133]
_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 0.5000 0.0000 1
Mn Mn1 8 0.2197 0.1603 0.1373 1
P P2 8 0.2434 0.4045 0.3587 1
P P3 4 0.0000 0.2759 0.7500 1
O O4 8 0.0539 0.2032 0.9740 1
O O5 8 0.1002 0.3535 0.7263 1
O O6 8 0.1108 0.4277 0.2875 1
O O7 8 0.1780 0.0110 0.1083 1
O O8 8 0.1935 0.1626 0.4102 1
O O9 8 0.2347 0.1754 0.8300 1
] | 0.416 | 0.083 | 0.1814 | 0.0805 |
MP | Cd2BO4 | data_[Cd64B32O128]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [Fd-3]
_cell_length_a [14.1449]
_cell_length_b [14.1449]
_cell_length_c [14.1449]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [203]
_chemical_formula_structural [Cd2BO4]
_chemical_formula_sum '[Cd64 B32 O128]'
_cell_volume [2830.0801]
_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
[
Cd Cd0 48 0.0000 0.0000 0.2046 1
Cd Cd1 16 0.1250 0.1250 0.6250 1
B B2 32 0.1024 0.1024 0.3976 1
O O3 96 0.0324 0.1062 0.3288 1
O O4 32 0.0940 0.0940 0.0940 1
] | 1.287 | 0.11 | 0.3627 | 0.0999 |
MP | Ta3NbV4O20 | data_[Ta3Nb1V4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Nb 1.6000 1.4500 0.8200
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [7.0711]
_cell_length_b [5.6282]
_cell_length_c [12.0610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0782]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Ta3NbV4O20]
_chemical_formula_sum '[Ta3 Nb1 V4 O20]'
_cell_volume [479.9962]
_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
[
Ta Ta0 1 0.1610 0.5000 0.4414 1
Ta Ta1 1 0.3432 0.5000 0.9426 1
Ta Ta2 1 0.6578 0.0000 0.0572 1
Nb Nb3 1 0.8459 0.0000 0.5569 1
V V4 1 0.0323 0.0000 0.8452 1
V V5 1 0.4679 0.0000 0.3439 1
V V6 1 0.5311 0.5000 0.6560 1
V V7 1 0.9677 0.5000 0.1555 1
O O8 2 0.0003 0.2508 0.4995 1
O O9 2 0.1600 0.2518 0.8756 1
O O10 2 0.3396 0.2519 0.3747 1
O O11 2 0.4999 0.2499 0.0004 1
O O12 2 0.6584 0.2493 0.6257 1
O O13 2 0.8398 0.2482 0.1248 1
O O14 1 0.0266 0.5000 0.2971 1
O O15 1 0.1752 0.5000 0.0761 1
O O16 1 0.3231 0.5000 0.5758 1
O O17 1 0.4723 0.5000 0.7983 1
O O18 1 0.5266 0.0000 0.2025 1
O O19 1 0.6746 0.0000 0.4226 1
O O20 1 0.8244 0.0000 0.9241 1
O O21 1 0.9742 0.0000 0.7035 1
] | 2.097 | 0.0 | 0.4657 | 0.0 |
MP | AgPS3 | data_[Ag4P4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.0009]
_cell_length_b [7.2897]
_cell_length_c [7.6822]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.4696]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [AgPS3]
_chemical_formula_sum '[Ag4 P4 S12]'
_cell_volume [501.7315]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.0000 0.2538 0.0000 1
P P1 4 0.1445 0.5000 0.7074 1
S S2 4 0.0000 0.2858 0.5000 1
S S3 4 0.1681 0.0000 0.2810 1
S S4 4 0.1711 0.5000 0.9905 1
] | 1.323 | 0.005 | 0.3682 | 0.0088 |
MP | Li7Co5O12 | data_[Li14Co10O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2]
_cell_length_a [5.0146]
_cell_length_b [8.6503]
_cell_length_c [9.6979]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.1887]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [Li7Co5O12]
_chemical_formula_sum '[Li14 Co10 O24]'
_cell_volume [415.2806]
_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 0.2404 0.8287 0.7437 1
Li Li1 2 0.2461 0.6719 0.2525 1
Li Li2 2 0.2496 0.5048 0.7444 1
Li Li3 2 0.2512 0.9983 0.2438 1
Li Li4 2 0.2524 0.3295 0.2433 1
Li Li5 2 0.2583 0.1668 0.7573 1
Li Li6 1 0.0000 0.1640 0.0000 1
Li Li7 1 0.0000 0.6680 0.5000 1
Co Co8 1 0.0000 0.3321 0.5000 1
Co Co9 1 0.0000 0.4896 0.0000 1
Co Co10 1 0.0000 0.8404 0.0000 1
Co Co11 1 0.0000 0.9984 0.5000 1
Co Co12 1 0.5000 0.0008 0.0000 1
Co Co13 1 0.5000 0.1674 0.5000 1
Co Co14 1 0.5000 0.3298 0.0000 1
Co Co15 1 0.5000 0.5088 0.5000 1
Co Co16 1 0.5000 0.6689 0.0000 1
Co Co17 1 0.5000 0.8313 0.5000 1
O O18 2 0.1201 0.6747 0.8879 1
O O19 2 0.1331 0.4771 0.3876 1
O O20 2 0.1368 0.1665 0.3956 1
O O21 2 0.1395 0.8434 0.3854 1
O O22 2 0.1400 0.9864 0.8888 1
O O23 2 0.1532 0.3412 0.8856 1
O O24 2 0.3578 0.8384 0.1110 1
O O25 2 0.3607 0.3239 0.6082 1
O O26 2 0.3767 0.4938 0.1146 1
O O27 2 0.3853 0.0173 0.6149 1
O O28 2 0.3902 0.1691 0.1104 1
O O29 2 0.3925 0.6657 0.6256 1
] | 0.413 | 0.042 | 0.1805 | 0.0474 |
MP | AlTc2Mo | data_[Al2Tc4Mo2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Tc 1.9000 1.3500 0.7417
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.4600]
_cell_length_b [10.5437]
_cell_length_c [14.9718]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [AlTc2Mo]
_chemical_formula_sum '[Al2 Tc4 Mo2]'
_cell_volume [1493.3481]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 2 0.0000 0.0000 0.0000 1
Tc Tc1 4 0.2333 0.5000 0.5000 1
Mo Mo2 2 0.0000 0.5000 0.5000 1
] | 0.077 | 3.89 | 0.0527 | 0.8812 |
MP | K2SeO4 | data_[K24Se12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [23.3699]
_cell_length_b [10.6527]
_cell_length_c [6.1466]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [K2SeO4]
_chemical_formula_sum '[K24 Se12 O48]'
_cell_volume [1530.2065]
_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
[
K K0 4 0.0002 0.2941 0.7324 1
K K1 4 0.0566 0.0767 0.2343 1
K K2 4 0.1099 0.5782 0.7511 1
K K3 4 0.1665 0.2058 0.7676 1
K K4 4 0.1669 0.7935 0.2565 1
K K5 4 0.2233 0.4200 0.2656 1
Se Se6 4 0.0741 0.4186 0.2535 1
Se Se7 4 0.0929 0.9179 0.7359 1
Se Se8 4 0.2407 0.0820 0.2545 1
O O9 4 0.0033 0.4297 0.2827 1
O O10 4 0.0605 0.0593 0.7442 1
O O11 4 0.0679 0.8397 0.5184 1
O O12 4 0.0760 0.8392 0.9638 1
O O13 4 0.0907 0.3359 0.0299 1
O O14 4 0.1019 0.3480 0.4740 1
O O15 4 0.1036 0.5623 0.2323 1
O O16 4 0.1635 0.9350 0.7139 1
O O17 4 0.1704 0.0678 0.2162 1
O O18 4 0.2291 0.4403 0.7956 1
O O19 4 0.2299 0.6441 0.5291 1
O O20 4 0.2449 0.6749 0.9682 1
] | 3.759 | 0.0 | 0.6025 | 0.0 |
MP | Cd2Te2O7 | data_[Cd8Te8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.5488]
_cell_length_b [8.5069]
_cell_length_c [10.1313]
_cell_angle_alpha [86.6309]
_cell_angle_beta [78.8498]
_cell_angle_gamma [77.1872]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cd2Te2O7]
_chemical_formula_sum '[Cd8 Te8 O28]'
_cell_volume [622.3384]
_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 2 0.1906 0.3482 0.8901 1
Cd Cd1 2 0.2563 0.4908 0.4919 1
Cd Cd2 2 0.3075 0.6242 0.1135 1
Cd Cd3 1 0.0000 0.0000 0.0000 1
Cd Cd4 1 0.5000 0.0000 0.0000 1
Te Te5 2 0.0417 0.1678 0.6459 1
Te Te6 2 0.1198 0.2685 0.2345 1
Te Te7 2 0.3766 0.7241 0.7721 1
Te Te8 2 0.4408 0.8987 0.3494 1
O O9 2 0.0036 0.8190 0.1618 1
O O10 2 0.0424 0.3526 0.4122 1
O O11 2 0.0629 0.4634 0.1329 1
O O12 2 0.1139 0.8063 0.7558 1
O O13 2 0.2015 0.6936 0.3426 1
O O14 2 0.2065 0.1536 0.0674 1
O O15 2 0.2097 0.0502 0.3293 1
O O16 2 0.2321 0.2885 0.6432 1
O O17 2 0.3190 0.8453 0.9346 1
O O18 2 0.3577 0.3340 0.2243 1
O O19 2 0.3678 0.5325 0.8881 1
O O20 2 0.4112 0.9372 0.6636 1
O O21 2 0.4297 0.6148 0.6063 1
O O22 2 0.4949 0.1818 0.8268 1
] | 1.769 | 0.0 | 0.4284 | 0.0 |
MP | La3SbO7 | data_[La12Sb4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [11.1764]
_cell_length_b [7.6946]
_cell_length_c [7.8325]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [La3SbO7]
_chemical_formula_sum '[La12 Sb4 O28]'
_cell_volume [673.5740]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 8 0.2285 0.2945 0.2500 1
La La1 4 0.0000 0.0000 0.0000 1
Sb Sb2 4 0.0000 0.5000 0.0000 1
O O3 16 0.1254 0.3150 0.5319 1
O O4 8 0.1308 0.0231 0.2500 1
O O5 4 0.0000 0.4256 0.2500 1
] | 2.814 | 0.0 | 0.5331 | 0.0 |
MP | LiTb(WO4)2 | data_[Li2Tb2W4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Tb 1.1000 1.7500 0.9815
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [5.2287]
_cell_length_b [5.2287]
_cell_length_c [11.2430]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [LiTb(WO4)2]
_chemical_formula_sum '[Li2 Tb2 W4 O16]'
_cell_volume [307.3779]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1
Tb Tb1 2 0.0000 0.5000 0.2500 1
W W2 2 0.0000 0.0000 0.5000 1
W W3 2 0.0000 0.5000 0.7500 1
O O4 8 0.1590 0.2451 0.4102 1
O O5 8 0.1658 0.7475 0.8354 1
] | 4.082 | 0.066 | 0.6227 | 0.0675 |
MP | TlCu3Te2 | data_[Tl8Cu24Te16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [8.5705]
_cell_length_b [8.5711]
_cell_length_c [16.7872]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.6257]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [TlCu3Te2]
_chemical_formula_sum '[Tl8 Cu24 Te16]'
_cell_volume [1061.1498]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 2 0.2474 0.2484 0.4988 1
Tl Tl1 2 0.5050 0.2464 0.7513 1
Tl Tl2 2 0.7480 0.2463 0.9987 1
Tl Tl3 2 0.9986 0.2459 0.2513 1
Cu Cu4 2 0.0655 0.1214 0.7072 1
Cu Cu5 2 0.0877 0.1252 0.9617 1
Cu Cu6 2 0.1708 0.3754 0.7951 1
Cu Cu7 2 0.2084 0.3652 0.0760 1
Cu Cu8 2 0.3418 0.3731 0.9680 1
Cu Cu9 2 0.4428 0.1306 0.0755 1
Cu Cu10 2 0.5032 0.2469 0.2521 1
Cu Cu11 2 0.5630 0.1273 0.4271 1
Cu Cu12 2 0.6582 0.3764 0.5331 1
Cu Cu13 2 0.7926 0.3622 0.4216 1
Cu Cu14 2 0.8288 0.3588 0.7077 1
Cu Cu15 2 0.9082 0.1266 0.5328 1
Te Te16 2 0.0324 0.4167 0.6163 1
Te Te17 2 0.2168 0.0745 0.1401 1
Te Te18 2 0.2946 0.0816 0.8819 1
Te Te19 2 0.4363 0.4236 0.3595 1
Te Te20 2 0.5666 0.4232 0.1414 1
Te Te21 2 0.7037 0.0860 0.6181 1
Te Te22 2 0.7918 0.0681 0.3592 1
Te Te23 2 0.9639 0.4129 0.8833 1
] | 0.211 | 0.058 | 0.1125 | 0.061 |
MP | LiMn(PO3)4 | data_[Li4Mn4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [9.2457]
_cell_length_b [9.4452]
_cell_length_c [10.2194]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [LiMn(PO3)4]
_chemical_formula_sum '[Li4 Mn4 P16 O48]'
_cell_volume [892.4351]
_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 0.1425 0.2531 0.6721 1
Mn Mn1 4 0.0014 0.2601 0.2930 1
P P2 4 0.0004 0.9790 0.4794 1
P P3 4 0.0015 0.5547 0.6119 1
P P4 4 0.2026 0.5446 0.3917 1
P P5 4 0.2063 0.0375 0.1077 1
O O6 4 0.0001 0.8791 0.3649 1
O O7 4 0.0046 0.1376 0.4505 1
O O8 4 0.0056 0.1477 0.7717 1
O O9 4 0.0145 0.3986 0.6213 1
O O10 4 0.1251 0.9380 0.5792 1
O O11 4 0.1291 0.4430 0.9247 1
O O12 4 0.1322 0.6158 0.5182 1
O O13 4 0.1399 0.0972 0.9754 1
O O14 4 0.1595 0.3922 0.3761 1
O O15 4 0.1637 0.1325 0.2190 1
O O16 4 0.1800 0.6428 0.2755 1
O O17 4 0.1812 0.8801 0.1255 1
] | 0.042 | 0.055 | 0.0329 | 0.0585 |
MP | CaZn(GeO3)2 | data_[Ca4Zn4Ge8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Zn 1.6500 1.3500 0.8800
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.3180]
_cell_length_b [9.1114]
_cell_length_c [5.5130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.5063]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CaZn(GeO3)2]
_chemical_formula_sum '[Ca4 Zn4 Ge8 O24]'
_cell_volume [499.4256]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.3031 0.2500 1
Zn Zn1 4 0.0000 0.0934 0.7500 1
Ge Ge2 8 0.2157 0.4019 0.7745 1
O O3 8 0.1085 0.0927 0.1342 1
O O4 8 0.1362 0.2394 0.6548 1
O O5 8 0.1415 0.4701 0.0163 1
] | 2.48 | 0.023 | 0.5037 | 0.0295 |
MP | Na4Bi2C4SO16 | data_[Na8Bi4C8S2O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Bi 2.0200 1.6000 1.0350
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [10.2094]
_cell_length_b [10.2811]
_cell_length_c [10.2900]
_cell_angle_alpha [118.9327]
_cell_angle_beta [118.7743]
_cell_angle_gamma [90.9760]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na4Bi2C4SO16]
_chemical_formula_sum '[Na8 Bi4 C8 S2 O32]'
_cell_volume [783.3520]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.1856 0.9229 0.2523 1
Na Na1 1 0.4196 0.6623 0.7350 1
Na Na2 1 0.4262 0.0766 0.7510 1
Na Na3 1 0.5667 0.3283 0.2522 1
Na Na4 1 0.5696 0.9243 0.2537 1
Na Na5 1 0.8265 0.6720 0.7508 1
Na Na6 1 0.8344 0.0800 0.7609 1
Na Na7 1 0.8360 0.0812 0.1543 1
Bi Bi8 1 0.0040 0.5029 0.4991 1
Bi Bi9 1 0.0041 1.0000 0.5062 1
Bi Bi10 1 0.0066 0.4958 0.0060 1
Bi Bi11 1 0.4953 0.4999 0.9984 1
C C12 1 0.1699 0.7304 0.4441 1
C C13 1 0.2188 0.2785 0.5591 1
C C14 1 0.2189 0.2725 0.9348 1
C C15 1 0.2206 0.6657 0.9368 1
C C16 1 0.7709 0.3261 0.0566 1
C C17 1 0.7712 0.7164 0.4387 1
C C18 1 0.7827 0.7338 0.0619 1
C C19 1 0.8365 0.2762 0.5570 1
S S20 1 0.3772 0.1234 0.2517 1
S S21 1 0.6299 0.8785 0.7576 1
O O22 1 0.0908 0.2801 0.4397 1
O O23 1 0.0922 0.1506 0.8069 1
O O24 1 0.0975 0.6664 0.9462 1
O O25 1 0.1480 0.7190 0.3034 1
O O26 1 0.1781 0.6122 0.4590 1
O O27 1 0.1826 0.8637 0.5716 1
O O28 1 0.2016 0.0597 0.1352 1
O O29 1 0.2117 0.6513 0.7999 1
O O30 1 0.2171 0.3987 0.0538 1
O O31 1 0.2216 0.1464 0.5491 1
O O32 1 0.3391 0.4048 0.6874 1
O O33 1 0.3511 0.2707 0.9432 1
O O34 1 0.3529 0.6787 0.0642 1
O O35 1 0.4347 0.0579 0.3660 1
O O36 1 0.4364 0.2980 0.3668 1
O O37 1 0.4457 0.0684 0.1397 1
O O38 1 0.5686 0.9350 0.8758 1
O O39 1 0.5755 0.9442 0.6469 1
O O40 1 0.5757 0.7036 0.6461 1
O O41 1 0.6400 0.3277 0.9414 1
O O42 1 0.6485 0.7218 0.0497 1
O O43 1 0.6521 0.5889 0.3011 1
O O44 1 0.7758 0.8487 0.4500 1
O O45 1 0.7829 0.3241 0.1877 1
O O46 1 0.7980 0.6172 0.9476 1
O O47 1 0.8082 0.9377 0.8756 1
O O48 1 0.8257 0.1449 0.4285 1
O O49 1 0.8324 0.3985 0.5467 1
O O50 1 0.8526 0.2844 0.6932 1
O O51 1 0.8869 0.7107 0.5649 1
O O52 1 0.8890 0.3220 0.0395 1
O O53 1 0.8993 0.8665 0.1894 1
] | 1.212 | 0.031 | 0.351 | 0.0374 |
MP | Tm2O3 | data_[Tm2O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.6088]
_cell_length_b [3.6088]
_cell_length_c [5.8027]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Tm2O3]
_chemical_formula_sum '[Tm2 O3]'
_cell_volume [65.4464]
_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
[
Tm Tm0 2 0.3333 0.6667 0.2502 1
O O1 2 0.3333 0.6667 0.6458 1
O O2 1 0.0000 0.0000 0.0000 1
] | 4.154 | 0.068 | 0.6271 | 0.069 |
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