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 | Ba4Nd2Cd3Se10 | data_[Ba16Nd8Cd12Se40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Nd 1.1400 1.8500 1.2765
Cd 1.6900 1.5500 1.0900
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.4025]
_cell_length_b [19.1996]
_cell_length_c [28.0545]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba4Nd2Cd3Se10]
_chemical_formula_sum '[Ba16 Nd8 Cd12 Se40]'
_cell_volume [2371.3174]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.1656 0.6078 1
Ba Ba1 4 0.0000 0.1659 0.8904 1
Ba Ba2 4 0.0000 0.4058 0.6611 1
Ba Ba3 4 0.0000 0.4249 0.8424 1
Nd Nd4 4 0.0000 0.0825 0.7462 1
Nd Nd5 4 0.0000 0.4970 0.5003 1
Cd Cd6 4 0.0000 0.1482 0.4548 1
Cd Cd7 4 0.0000 0.1557 0.0387 1
Cd Cd8 4 0.0000 0.2147 0.2686 1
Se Se9 4 0.0000 0.0096 0.4260 1
Se Se10 4 0.0000 0.0154 0.0703 1
Se Se11 4 0.0000 0.0719 0.2523 1
Se Se12 4 0.0000 0.2067 0.3684 1
Se Se13 4 0.0000 0.2099 0.1227 1
Se Se14 4 0.0000 0.2373 0.7307 1
Se Se15 4 0.0000 0.3436 0.4815 1
Se Se16 4 0.0000 0.3459 0.0098 1
Se Se17 4 0.0000 0.4075 0.3183 1
Se Se18 4 0.0000 0.4208 0.1754 1
] | 1.612 | 0.008 | 0.4086 | 0.0128 |
MP | Li2Mn2Fe(PO4)3 | data_[Li8Mn8Fe4P12O48]
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
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [14.7194]
_cell_length_b [8.9577]
_cell_length_c [8.3073]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.2967]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li2Mn2Fe(PO4)3]
_chemical_formula_sum '[Li8 Mn8 Fe4 P12 O48]'
_cell_volume [945.7303]
_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 0.2035 0.5506 0.9020 1
Li Li1 2 0.0000 0.1601 0.5000 1
Li Li2 2 0.0000 0.8627 0.0000 1
Mn Mn3 4 0.0946 0.2502 0.9051 1
Mn Mn4 4 0.1025 0.7497 0.3938 1
Fe Fe5 4 0.2462 0.2486 0.7417 1
P P6 4 0.1474 0.8974 0.8074 1
P P7 4 0.1542 0.0927 0.3197 1
P P8 2 0.0000 0.4597 0.5000 1
P P9 2 0.0000 0.5627 0.0000 1
O O10 4 0.0436 0.8630 0.7987 1
O O11 4 0.0468 0.1425 0.2893 1
O O12 4 0.0547 0.5576 0.4232 1
O O13 4 0.0655 0.4719 0.9398 1
O O14 4 0.0836 0.6731 0.1513 1
O O15 4 0.0866 0.3527 0.6478 1
O O16 4 0.1498 0.8293 0.6405 1
O O17 4 0.1644 0.9157 0.3218 1
O O18 4 0.1708 0.0696 0.8138 1
O O19 4 0.1725 0.1352 0.1589 1
O O20 4 0.2371 0.8335 0.0002 1
O O21 4 0.2384 0.1555 0.5107 1
] | 0.824 | 0.091 | 0.2809 | 0.0864 |
MP | Cs2Cu3NiF10 | data_[Cs2Cu3Ni1F10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cu 1.9000 1.3500 0.8200
Ni 1.9100 1.3500 0.7400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7946]
_cell_length_b [6.8619]
_cell_length_c [7.2324]
_cell_angle_alpha [62.0870]
_cell_angle_beta [62.4638]
_cell_angle_gamma [66.0206]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cs2Cu3NiF10]
_chemical_formula_sum '[Cs2 Cu3 Ni1 F10]'
_cell_volume [256.3339]
_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
[
Cs Cs0 2 0.3848 0.3789 0.3742 1
Cu Cu1 1 0.0000 0.0000 0.0000 1
Cu Cu2 1 0.0000 0.5000 0.0000 1
Cu Cu3 1 0.5000 0.0000 0.0000 1
Ni Ni4 1 0.0000 0.0000 0.5000 1
F F5 2 0.0497 0.6609 0.6936 1
F F6 2 0.0840 0.0728 0.6872 1
F F7 2 0.2594 0.2634 0.9242 1
F F8 2 0.2859 0.7886 0.9970 1
F F9 2 0.3373 0.9478 0.3090 1
] | 0.605 | 0.008 | 0.232 | 0.0128 |
MP | HAuO2 | data_[H2Au2O4]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.1535]
_cell_length_b [4.7207]
_cell_length_c [5.4929]
_cell_angle_alpha [92.6122]
_cell_angle_beta [90.4440]
_cell_angle_gamma [114.9933]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [HAuO2]
_chemical_formula_sum '[H2 Au2 O4]'
_cell_volume [97.4703]
_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
[
H H0 2 0.0730 0.0192 0.7514 1
Au Au1 1 0.0000 0.5000 0.0000 1
Au Au2 1 0.5000 0.5000 0.5000 1
O O3 2 0.0469 0.2768 0.2953 1
O O4 2 0.2416 0.2804 0.7971 1
] | 0.875 | 0.011 | 0.2912 | 0.0164 |
MP | CaBiIO2 | data_[Ca2Bi2I2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Bi 2.0200 1.6000 1.0350
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [4.0366]
_cell_length_b [4.0366]
_cell_length_c [13.5819]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [CaBiIO2]
_chemical_formula_sum '[Ca2 Bi2 I2 O4]'
_cell_volume [221.3108]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.0000 0.6658 1
Bi Bi1 2 0.0000 0.0000 0.3254 1
I I2 2 0.0000 0.0000 0.0099 1
O O3 4 0.0000 0.5000 0.2495 1
] | 1.553 | 0.0 | 0.4008 | 0.0 |
MP | TmCO4 | data_[Tm4C4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.8075]
_cell_length_b [7.0057]
_cell_length_c [8.7449]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [TmCO4]
_chemical_formula_sum '[Tm4 C4 O16]'
_cell_volume [294.5296]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 4 0.0258 0.8729 0.3385 1
C C1 4 0.0076 0.9551 0.6701 1
O O2 4 0.0302 0.1857 0.3571 1
O O3 4 0.0457 0.5551 0.7118 1
O O4 4 0.1795 0.3825 0.9188 1
O O5 4 0.2306 0.0714 0.1319 1
] | 0.779 | 0.097 | 0.2715 | 0.0907 |
MP | TiPO4 | data_[Ti4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.0051]
_cell_length_b [6.0275]
_cell_length_c [4.9703]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TiPO4]
_chemical_formula_sum '[Ti4 P4 O16]'
_cell_volume [299.7358]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.2305 0.7500 0.4819 1
P P1 4 0.0991 0.2500 0.4167 1
O O2 8 0.1718 0.0497 0.2735 1
O O3 4 0.0508 0.7500 0.6444 1
O O4 4 0.1235 0.2500 0.7204 1
] | 0.036 | 0.087 | 0.0291 | 0.0835 |
MP | Sr3CoSb2O9 | data_[Sr12Co4Sb8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Co 1.8800 1.3500 0.7683
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [5.6979]
_cell_length_b [8.1827]
_cell_length_c [17.1302]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Sr3CoSb2O9]
_chemical_formula_sum '[Sr12 Co4 Sb8 O36]'
_cell_volume [798.6844]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.0000 0.2576 0.3264 1
Sr Sr1 4 0.0000 0.2308 0.0000 1
Co Co2 4 0.0000 0.0000 0.1669 1
Sb Sb3 4 0.0000 0.5000 0.1671 1
Sb Sb4 2 0.0000 0.0000 0.5000 1
Sb Sb5 2 0.0000 0.5000 0.5000 1
O O6 8 0.0000 0.2619 0.1617 1
O O7 8 0.2449 0.5000 0.4193 1
O O8 8 0.2471 0.0000 0.4192 1
O O9 8 0.2486 0.5000 0.7524 1
O O10 4 0.0000 0.2454 0.5000 1
] | 0.605 | 0.027 | 0.232 | 0.0335 |
MP | SiPb7N6 | data_[Si4Pb28N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Pb 2.3300 1.8000 1.1225
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [12.7049]
_cell_length_b [7.3243]
_cell_length_c [12.5821]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [SiPb7N6]
_chemical_formula_sum '[Si4 Pb28 N24]'
_cell_volume [1170.8300]
_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
[
Si Si0 4 0.0000 0.1571 0.2500 1
Pb Pb1 8 0.0085 0.2328 0.5212 1
Pb Pb2 8 0.2129 0.1744 0.1319 1
Pb Pb3 8 0.2448 0.0451 0.8653 1
Pb Pb4 4 0.0000 0.4377 0.7500 1
N N5 8 0.0316 0.0437 0.1300 1
N N6 8 0.1074 0.3132 0.2686 1
N N7 8 0.1748 0.2938 0.9660 1
] | 0.57 | 0.405 | 0.2233 | 0.2569 |
MP | Y2CrFeO6 | data_[Y4Cr2Fe2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Cr 1.6600 1.4000 0.9400
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.3325]
_cell_length_b [5.6241]
_cell_length_c [9.3568]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.6706]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Y2CrFeO6]
_chemical_formula_sum '[Y4 Cr2 Fe2 O12]'
_cell_volume [230.7880]
_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 0.2316 0.5670 0.7500 1
Cr Cr1 2 0.0000 0.0000 0.5000 1
Fe Fe2 2 0.5000 0.0000 0.0000 1
O O3 4 0.1338 0.6975 0.4424 1
O O4 4 0.2480 0.1956 0.4421 1
O O5 4 0.3607 0.5405 0.2487 1
] | 0.427 | 0.0 | 0.1846 | 0.0 |
MP | ZnCu2(BO3)2 | data_[Zn4Cu8B8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cu 1.9000 1.3500 0.8200
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 [3.3743]
_cell_length_b [14.9330]
_cell_length_c [9.3599]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.9727]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnCu2(BO3)2]
_chemical_formula_sum '[Zn4 Cu8 B8 O24]'
_cell_volume [468.1492]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.2669 0.1381 0.1363 1
Cu Cu1 4 0.1534 0.7407 0.6234 1
Cu Cu2 4 0.2006 0.5432 0.1346 1
B B3 4 0.3175 0.1520 0.5960 1
B B4 4 0.3333 0.5793 0.6672 1
O O5 4 0.1378 0.6159 0.5448 1
O O6 4 0.1815 0.0735 0.5359 1
O O7 4 0.1932 0.6549 0.2377 1
O O8 4 0.2695 0.2340 0.5315 1
O O9 4 0.3912 0.0069 0.2063 1
O O10 4 0.4747 0.6513 0.7633 1
] | 0.46 | 0.073 | 0.194 | 0.0729 |
MP | NbV(Cu3Se4)2 | data_[Nb1V1Cu6Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
V 1.6300 1.3500 0.7775
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-42m]
_cell_length_a [5.6496]
_cell_length_b [5.6496]
_cell_length_c [11.2925]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [111]
_chemical_formula_structural [NbV(Cu3Se4)2]
_chemical_formula_sum '[Nb1 V1 Cu6 Se8]'
_cell_volume [360.4324]
_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
[
Nb Nb0 1 0.0000 0.0000 0.0000 1
V V1 1 0.0000 0.0000 0.5000 1
Cu Cu2 2 0.0000 0.0000 0.2518 1
Cu Cu3 2 0.0000 0.5000 0.0000 1
Cu Cu4 2 0.0000 0.5000 0.5000 1
Se Se5 4 0.2417 0.2417 0.6205 1
Se Se6 4 0.2518 0.2518 0.1262 1
] | 1.009 | 0.002 | 0.3165 | 0.0042 |
MP | In2O3 | data_[In8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.5451]
_cell_length_b [3.1875]
_cell_length_c [8.8880]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [In2O3]
_chemical_formula_sum '[In8 O12]'
_cell_volume [242.0844]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 4 0.0081 0.7500 0.8130 1
In In1 4 0.1851 0.7500 0.4876 1
O O2 4 0.0536 0.2500 0.6280 1
O O3 4 0.1128 0.7500 0.0613 1
O O4 4 0.2241 0.2500 0.3203 1
] | 0.222 | 0.246 | 0.1167 | 0.1813 |
MP | Li10Sn(PO6)2 | data_[Li20Sn2P4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2mc]
_cell_length_a [7.1468]
_cell_length_b [7.1468]
_cell_length_c [10.8253]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [105]
_chemical_formula_structural [Li10Sn(PO6)2]
_chemical_formula_sum '[Li20 Sn2 P4 O24]'
_cell_volume [552.9241]
_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 8 0.2002 0.2666 0.2940 1
Li Li1 8 0.2333 0.3087 0.0499 1
Li Li2 2 0.0000 0.0000 0.4308 1
Li Li3 2 0.5000 0.5000 0.0589 1
Sn Sn4 2 0.5000 0.5000 0.3100 1
P P5 2 0.0000 0.0000 0.1783 1
P P6 2 0.0000 0.5000 0.4933 1
O O7 4 0.0000 0.1731 0.7648 1
O O8 4 0.0000 0.1772 0.0937 1
O O9 4 0.0000 0.3173 0.4108 1
O O10 4 0.1858 0.5000 0.5678 1
O O11 4 0.2793 0.5000 0.1984 1
O O12 4 0.2858 0.5000 0.9244 1
] | 3.392 | 0.141 | 0.5776 | 0.1204 |
MP | Tl2Sn(AsS3)2 | data_[Tl2Sn1As2S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Sn 1.9600 1.4500 0.8300
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [6.7660]
_cell_length_b [6.7660]
_cell_length_c [7.4911]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [Tl2Sn(AsS3)2]
_chemical_formula_sum '[Tl2 Sn1 As2 S6]'
_cell_volume [296.9871]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 2 0.3333 0.6667 0.3806 1
Sn Sn1 1 0.0000 0.0000 0.0000 1
As As2 2 0.3333 0.6667 0.9306 1
S S3 6 0.1100 0.7735 0.7782 1
] | 0.979 | 0.0 | 0.311 | 0.0 |
MP | KV(SO4)2 | data_[K3V3S6O24]
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
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 [4.8893]
_cell_length_b [4.8893]
_cell_length_c [24.6202]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [KV(SO4)2]
_chemical_formula_sum '[K3 V3 S6 O24]'
_cell_volume [509.7079]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 3 0.0000 0.0000 0.0000 1
V V1 3 0.0000 -0.0000 0.5000 1
S S2 6 0.0000 0.0000 0.7634 1
O O3 18 0.0293 0.3966 0.8826 1
O O4 6 0.0000 0.0000 0.7041 1
] | 2.139 | 0.0 | 0.4701 | 0.0 |
MP | SnTe3O8 | data_[Sn8Te24O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3]
_cell_length_a [11.4395]
_cell_length_b [11.4395]
_cell_length_c [11.4395]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [206]
_chemical_formula_structural [SnTe3O8]
_chemical_formula_sum '[Sn8 Te24 O64]'
_cell_volume [1496.9977]
_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
[
Sn Sn0 8 0.0000 0.0000 0.0000 1
Te Te1 24 0.0000 0.2500 0.1985 1
O O2 48 0.0693 0.1408 0.5929 1
O O3 16 0.1649 0.3351 0.6649 1
] | 3.042 | 0.0 | 0.5515 | 0.0 |
MP | SiO2 | data_[Si32O64]
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 [P2_1/m]
_cell_length_a [7.5008]
_cell_length_b [22.2849]
_cell_length_c [11.6523]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.8251]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si32 O64]'
_cell_volume [1940.8424]
_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
[
Si Si0 4 0.0626 0.5218 0.7303 1
Si Si1 4 0.1018 0.1300 0.1355 1
Si Si2 4 0.2379 0.0417 0.9491 1
Si Si3 4 0.2571 0.6826 0.9624 1
Si Si4 4 0.2915 0.5291 0.3616 1
Si Si5 4 0.3640 0.5697 0.1098 1
Si Si6 4 0.4036 0.5701 0.6073 1
Si Si7 4 0.4803 0.1803 0.2392 1
O O8 4 0.0263 0.0833 0.2265 1
O O9 4 0.0536 0.6786 0.9021 1
O O10 4 0.0808 0.5106 0.3626 1
O O11 4 0.1028 0.0240 0.8382 1
O O12 4 0.1534 0.0958 0.0197 1
O O13 4 0.2468 0.5374 0.6730 1
O O14 4 0.2652 0.5165 0.0329 1
O O15 4 0.2732 0.1645 0.1987 1
O O16 4 0.2885 0.6348 0.0667 1
O O17 4 0.3251 0.5642 0.2437 1
O O18 4 0.3442 0.5735 0.4700 1
O O19 4 0.3999 0.6683 0.8685 1
O O20 4 0.4125 0.0317 0.3703 1
O O21 4 0.4232 0.0649 0.9026 1
O O22 4 0.4424 0.6380 0.6540 1
O O23 2 0.2886 0.7500 0.0140 1
O O24 2 0.4946 0.2500 0.2807 1
] | 5.929 | 0.022 | 0.7161 | 0.0285 |
MP | K3SbN3(O3F)3 | data_[K12Sb4N12O36F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sb 2.0500 1.4500 0.8300
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [11.5438]
_cell_length_b [14.2017]
_cell_length_c [7.5434]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [K3SbN3(O3F)3]
_chemical_formula_sum '[K12 Sb4 N12 O36 F12]'
_cell_volume [1236.6676]
_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 0.2070 0.1780 0.2265 1
K K1 4 0.0000 0.4033 0.4949 1
Sb Sb2 4 0.0000 0.1374 0.6512 1
N N3 8 0.2398 0.4465 0.2454 1
N N4 4 0.0000 0.2971 0.0164 1
O O5 8 0.0952 0.3040 0.9343 1
O O6 8 0.1522 0.4996 0.2522 1
O O7 8 0.1781 0.0324 0.6366 1
O O8 8 0.2483 0.3749 0.3427 1
O O9 4 0.0000 0.2803 0.1825 1
F F10 8 0.1151 0.2301 0.5523 1
F F11 4 0.0000 0.0817 0.4125 1
] | 3.079 | 0.035 | 0.5544 | 0.0411 |
MP | KCNO | data_[K4C4N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [7.1574]
_cell_length_b [6.1459]
_cell_length_c [6.1759]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [KCNO]
_chemical_formula_sum '[K4 C4 N4 O4]'
_cell_volume [271.6691]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0000 0.2526 1
C C1 4 0.2500 0.0029 0.7485 1
N N2 4 0.2500 0.1391 0.6099 1
O O3 4 0.2500 0.6395 0.3889 1
] | 4.69 | 0.011 | 0.6571 | 0.0164 |
MP | LiNiBO3 | data_[Li2Ni2B2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.9649]
_cell_length_b [5.1516]
_cell_length_c [5.8269]
_cell_angle_alpha [93.3318]
_cell_angle_beta [113.2840]
_cell_angle_gamma [117.2725]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiNiBO3]
_chemical_formula_sum '[Li2 Ni2 B2 O6]'
_cell_volume [116.3383]
_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 0.4508 0.3898 0.6835 1
Ni Ni1 2 0.1709 0.7632 0.7504 1
B B2 2 0.1886 0.9082 0.2549 1
O O3 2 0.0127 0.3160 0.6631 1
O O4 2 0.2314 0.1947 0.2926 1
O O5 2 0.3724 0.8470 0.1525 1
] | 3.165 | 0.044 | 0.561 | 0.0492 |
MP | LiFe2P2HO8 | data_[Li4Fe8P8H4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [8.4892]
_cell_length_b [5.0131]
_cell_length_c [15.0917]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.2465]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [LiFe2P2HO8]
_chemical_formula_sum '[Li4 Fe8 P8 H4 O32]'
_cell_volume [640.4937]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0167 0.2500 1
Li Li1 2 0.5000 0.1500 0.7500 1
Fe Fe2 4 0.0841 0.2376 -0.0000 1
Fe Fe3 4 0.4214 0.2437 0.0018 1
P P4 4 0.2314 0.2619 0.3892 1
P P5 4 0.2640 0.2680 0.6198 1
H H6 4 0.2376 0.4411 0.2544 1
O O7 4 0.0868 0.4073 0.4217 1
O O8 4 0.1095 0.1087 0.5927 1
O O9 4 0.2068 0.2559 0.2841 1
O O10 4 0.2377 0.0334 0.9203 1
O O11 4 0.2589 0.4490 0.0778 1
O O12 4 0.2852 0.3017 0.7220 1
O O13 4 0.3874 0.4112 0.4166 1
O O14 4 0.4122 0.1064 0.5906 1
] | 3.257 | 0.065 | 0.5678 | 0.0667 |
MP | FePH5NO4F | data_[Fe2P2H10N2O8F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.3269]
_cell_length_b [6.5346]
_cell_length_c [7.1109]
_cell_angle_alpha [89.8668]
_cell_angle_beta [89.8308]
_cell_angle_gamma [84.8405]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [FePH5NO4F]
_chemical_formula_sum '[Fe2 P2 H10 N2 O8 F2]'
_cell_volume [292.7981]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 1 0.0235 0.9893 0.4733 1
Fe Fe1 1 0.5238 0.4926 0.5297 1
P P2 1 0.3002 0.9330 0.8860 1
P P3 1 0.7983 0.4356 0.1152 1
H H4 1 0.1562 0.9898 0.0333 1
H H5 1 0.1711 0.4951 0.3588 1
H H6 1 0.2875 0.6126 0.2080 1
H H7 1 0.4313 0.7645 0.9523 1
H H8 1 0.4322 0.0953 0.8814 1
H H9 1 0.6568 0.4948 0.9672 1
H H10 1 0.6652 0.0026 0.6332 1
H H11 1 0.7814 0.1033 0.7941 1
H H12 1 0.9285 0.2665 0.0489 1
H H13 1 0.9318 0.5966 0.1214 1
N N14 1 0.1600 0.4185 0.8126 1
N N15 1 0.6589 0.9242 0.1863 1
O O16 1 0.1947 0.8902 0.6995 1
O O17 1 0.2382 0.3849 0.6471 1
O O18 1 0.2527 0.6161 0.3424 1
O O19 1 0.2902 0.4655 0.9353 1
O O20 1 0.6892 0.3927 0.3007 1
O O21 1 0.7356 0.8890 0.3517 1
O O22 1 0.7532 0.1167 0.6586 1
O O23 1 0.7910 0.9665 0.0627 1
F F24 1 0.1512 0.1721 0.3063 1
F F25 1 0.6579 0.6720 0.6941 1
] | 2.659 | 0.658 | 0.5199 | 0.3529 |
MP | RbH(CO)4 | data_[Rb4H4C16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.4377]
_cell_length_b [16.1772]
_cell_length_c [8.4581]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.9383]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbH(CO)4]
_chemical_formula_sum '[Rb4 H4 C16 O16]'
_cell_volume [596.1749]
_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 0.2940 0.0661 0.7414 1
H H1 4 0.4997 0.2378 0.4794 1
C C2 4 0.1011 0.7223 0.3358 1
C C3 4 0.1159 0.6312 0.3647 1
C C4 4 0.1295 0.1203 0.2832 1
C C5 4 0.1455 0.2101 0.2993 1
O O6 4 0.2460 0.7144 0.9002 1
O O7 4 0.2538 0.0592 0.3598 1
O O8 4 0.2620 0.5830 0.4649 1
O O9 4 0.3101 0.2364 0.8944 1
] | 2.74 | 0.233 | 0.5269 | 0.1743 |
MP | KAu(IO3)4 | data_[K1Au1I4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Au 2.5400 1.3500 1.0700
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.9051]
_cell_length_b [7.4127]
_cell_length_c [8.2455]
_cell_angle_alpha [104.9643]
_cell_angle_beta [93.7812]
_cell_angle_gamma [112.4362]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KAu(IO3)4]
_chemical_formula_sum '[K1 Au1 I4 O12]'
_cell_volume [316.7790]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.1909 0.0993 0.8854 1
Au Au1 1 0.4153 0.0974 0.3736 1
I I2 1 0.5013 0.7893 0.5845 1
I I3 1 0.5040 0.7431 0.0655 1
I I4 1 0.8066 0.4443 0.7444 1
I I5 1 0.8828 0.4028 0.2354 1
O O6 1 0.0272 0.4302 0.4488 1
O O7 1 0.2229 0.5041 0.0034 1
O O8 1 0.2663 0.8635 0.4724 1
O O9 1 0.3138 0.9017 0.1346 1
O O10 1 0.3539 0.7811 0.7716 1
O O11 1 0.4803 0.2986 0.6076 1
O O12 1 0.5458 0.3312 0.2715 1
O O13 1 0.6413 0.7552 0.2739 1
O O14 1 0.6825 0.4290 0.9400 1
O O15 1 0.7595 0.0413 0.6610 1
O O16 1 0.8184 0.6950 0.7512 1
O O17 1 0.8654 0.1535 0.1190 1
] | 2.118 | 0.0 | 0.4679 | 0.0 |
MP | Ti2GaCu | data_[Ti4Ga2Cu2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Ga 1.8100 1.3000 0.7600
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.3022]
_cell_length_b [10.6083]
_cell_length_c [14.8295]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ti2GaCu]
_chemical_formula_sum '[Ti4 Ga2 Cu2]'
_cell_volume [1620.6897]
_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 0.2428 0.0000 0.0000 1
Ga Ga1 2 0.0000 0.5000 0.5000 1
Cu Cu2 2 0.0000 0.0000 0.0000 1
] | 0.022 | 2.925 | 0.0198 | 0.7821 |
MP | PNO | data_[P3N3O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_2]
_cell_length_a [4.7836]
_cell_length_b [4.7836]
_cell_length_c [5.2812]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [145]
_chemical_formula_structural [PNO]
_chemical_formula_sum '[P3 N3 O3]'
_cell_volume [104.6588]
_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
[
P P0 3 0.4760 0.0141 0.6615 1
N N1 3 0.3883 0.2606 0.7822 1
O O2 3 0.1465 0.7203 0.5563 1
] | 5.132 | 0.039 | 0.6797 | 0.0447 |
MP | SnP2(Cl5O)2 | data_[Sn4P8Cl40O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [14.9552]
_cell_length_b [15.0651]
_cell_length_c [8.2911]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [SnP2(Cl5O)2]
_chemical_formula_sum '[Sn4 P8 Cl40 O8]'
_cell_volume [1867.9938]
_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
[
Sn Sn0 4 0.2455 0.1573 0.0000 1
P P1 4 0.0861 0.3437 0.0000 1
P P2 4 0.1074 0.8588 0.5000 1
Cl Cl3 8 0.0282 0.8438 0.3093 1
Cl Cl4 8 0.1243 0.4136 0.1914 1
Cl Cl5 8 0.2394 0.1844 0.2825 1
Cl Cl6 4 0.0468 0.6517 0.0000 1
Cl Cl7 4 0.1096 0.5892 0.5000 1
Cl Cl8 4 0.1435 0.9857 0.5000 1
Cl Cl9 4 0.1480 0.0321 0.0000 1
O O10 4 0.1179 0.2500 0.0000 1
O O11 4 0.1869 0.7997 0.5000 1
] | 2.984 | 0.0 | 0.547 | 0.0 |
MP | K2TeH6(O3F)2 | data_[K8Te4H24O24F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Te 2.1000 1.4000 1.2933
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.3127]
_cell_length_b [11.1660]
_cell_length_c [10.0354]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [K2TeH6(O3F)2]
_chemical_formula_sum '[K8 Te4 H24 O24 F8]'
_cell_volume [931.4862]
_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 0.2131 0.2441 0.2614 1
Te Te1 4 0.0000 0.0000 0.0000 1
H H2 8 0.0404 0.5645 0.7285 1
H H3 8 0.1519 0.0086 0.5540 1
H H4 8 0.2378 0.0040 0.3856 1
O O5 8 0.0204 0.6222 0.3758 1
O O6 8 0.0636 0.6121 0.6475 1
O O7 8 0.2428 0.0423 0.9663 1
F F8 8 0.0744 0.0514 0.6207 1
] | 3.063 | 0.093 | 0.5532 | 0.0879 |
MP | LiNi(PO3)4 | data_[Li4Ni4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [12.5790]
_cell_length_b [8.3868]
_cell_length_c [9.0282]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [LiNi(PO3)4]
_chemical_formula_sum '[Li4 Ni4 P16 O48]'
_cell_volume [952.4557]
_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 0.0100 0.7500 1
Ni Ni1 4 0.0000 0.3711 0.7500 1
P P2 8 0.1384 0.1839 0.4984 1
P P3 8 0.1458 0.4605 0.0060 1
O O4 8 0.0606 0.1901 0.6267 1
O O5 8 0.0632 0.4569 0.1267 1
O O6 8 0.1085 0.0970 0.3624 1
O O7 8 0.1229 0.3622 0.8670 1
O O8 8 0.1773 0.3626 0.4589 1
O O9 8 0.2469 0.1116 0.5707 1
] | 0.93 | 0.043 | 0.3019 | 0.0483 |
MP | P6N7Cl9 | data_[P48N56Cl72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [20.3122]
_cell_length_b [6.5940]
_cell_length_c [30.6511]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.3762]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [P6N7Cl9]
_chemical_formula_sum '[P48 N56 Cl72]'
_cell_volume [4050.5079]
_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
[
P P0 8 0.0165 0.4626 0.1741 1
P P1 8 0.0207 0.4575 0.0766 1
P P2 8 0.0940 0.4228 0.8882 1
P P3 8 0.1344 0.3952 0.7284 1
P P4 8 0.1398 0.4006 0.5516 1
P P5 8 0.1484 0.4954 0.6417 1
N N6 8 0.0534 0.4636 0.9271 1
N N7 8 0.0539 0.4315 0.8392 1
N N8 8 0.0582 0.4574 0.7184 1
N N9 8 0.0617 0.4366 0.5435 1
N N10 8 0.0620 0.4805 0.1307 1
N N11 8 0.1717 0.3796 0.6868 1
N N12 8 0.1758 0.3930 0.6016 1
Cl Cl13 8 0.0015 0.1601 0.1814 1
Cl Cl14 8 0.0182 0.1546 0.0636 1
Cl Cl15 8 0.1388 0.1503 0.8971 1
Cl Cl16 8 0.1444 0.1300 0.7609 1
Cl Cl17 8 0.1593 0.1439 0.5212 1
Cl Cl18 8 0.1748 0.3929 0.3947 1
Cl Cl19 8 0.1808 0.2115 0.1477 1
Cl Cl20 8 0.1843 0.4172 0.2743 1
Cl Cl21 8 0.1861 0.3936 0.0179 1
] | 3.937 | 0.002 | 0.6139 | 0.0042 |
MP | K5As2Au | data_[K10As4Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
As 2.1800 1.1500 0.6600
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.8035]
_cell_length_b [5.8035]
_cell_length_c [19.5175]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [K5As2Au]
_chemical_formula_sum '[K10 As4 Au2]'
_cell_volume [569.2854]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0000 0.1453 1
K K1 4 0.3333 0.6667 0.5493 1
K K2 2 0.3333 0.6667 0.7500 1
As As3 4 0.3333 0.6667 0.1210 1
Au Au4 2 0.3333 0.6667 0.2500 1
] | 0.339 | 0.0 | 0.1576 | 0.0 |
MP | H3ClO5 | data_[H12Cl4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
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 [5.4481]
_cell_length_b [9.5464]
_cell_length_c [9.0890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.2918]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H3ClO5]
_chemical_formula_sum '[H12 Cl4 O20]'
_cell_volume [412.2742]
_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 0.3542 0.1662 0.2315 1
H H1 4 0.3910 0.7283 0.7626 1
H H2 4 0.4104 0.6036 0.3175 1
Cl Cl3 4 0.0678 0.5317 0.7807 1
O O4 4 0.1526 0.1169 0.3039 1
O O5 4 0.1720 0.6013 0.9403 1
O O6 4 0.1779 0.5996 0.6789 1
O O7 4 0.2419 0.0371 0.8147 1
O O8 4 0.4773 0.1897 0.1792 1
] | 5.493 | 0.0 | 0.6968 | 0.0 |
MP | CsFe2P5O16 | data_[Cs2Fe4P10O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [7.6450]
_cell_length_b [9.5463]
_cell_length_c [10.4666]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.6082]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [CsFe2P5O16]
_chemical_formula_sum '[Cs2 Fe4 P10 O32]'
_cell_volume [710.1876]
_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 0.9916 0.1985 0.7411 1
Fe Fe1 2 0.3795 0.1424 0.5353 1
Fe Fe2 2 0.9335 0.3675 0.1405 1
P P3 2 0.1269 0.4178 0.4750 1
P P4 2 0.2824 0.1249 0.2007 1
P P5 2 0.5198 0.4587 0.5127 1
P P6 2 0.5750 0.2962 0.8761 1
P P7 2 0.6140 0.1402 0.1270 1
O O8 2 0.0185 0.4727 0.5598 1
O O9 2 0.0457 0.4576 0.3236 1
O O10 2 0.1528 0.2502 0.1521 1
O O11 2 0.1585 0.2605 0.4978 1
O O12 2 0.2361 0.0068 0.0942 1
O O13 2 0.3032 0.0714 0.3431 1
O O14 2 0.3327 0.4961 0.5402 1
O O15 2 0.4816 0.2345 0.7368 1
O O16 2 0.4901 0.4519 0.8736 1
O O17 2 0.4925 0.1818 0.2152 1
O O18 2 0.4983 0.2149 0.9812 1
O O19 2 0.5198 0.3039 0.4827 1
O O20 2 0.6087 0.0167 0.6029 1
O O21 2 0.6887 0.4817 0.1253 1
O O22 2 0.7871 0.2995 0.9390 1
O O23 2 0.8075 0.2016 0.1936 1
] | 0.511 | 0.0 | 0.208 | 0.0 |
MP | Y2V3(SiO4)3 | data_[Y16V24Si24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
V 1.6300 1.3500 0.7775
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.4580]
_cell_length_b [12.4580]
_cell_length_c [12.4580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Y2V3(SiO4)3]
_chemical_formula_sum '[Y16 V24 Si24 O96]'
_cell_volume [1933.4822]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 16 0.0000 0.0000 0.0000 1
V V1 24 0.0000 0.2500 0.1250 1
Si Si2 24 0.0000 0.2500 0.3750 1
O O3 96 0.0380 0.0565 0.6664 1
] | 2.716 | 0.195 | 0.5248 | 0.1532 |
MP | Li2ScIn | data_[Li8Sc4In4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sc 1.3600 1.6000 0.8850
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.6305]
_cell_length_b [6.6305]
_cell_length_c [6.6305]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Li2ScIn]
_chemical_formula_sum '[Li8 Sc4 In4]'
_cell_volume [291.4970]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2500 0.2500 0.2500 1
Sc Sc1 4 0.0000 0.0000 0.0000 1
In In2 4 0.0000 0.0000 0.5000 1
] | 0.072 | 0.013 | 0.05 | 0.0188 |
MP | CuGe5Pb3O14 | data_[Cu4Ge20Pb12O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Ge 2.0100 1.2500 0.7700
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [18.2240]
_cell_length_b [8.2683]
_cell_length_c [10.5506]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.2594]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CuGe5Pb3O14]
_chemical_formula_sum '[Cu4 Ge20 Pb12 O56]'
_cell_volume [1313.9518]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.0000 0.0000 0.0000 1
Ge Ge1 8 0.1236 0.2951 0.1546 1
Ge Ge2 8 0.1625 0.3176 0.6344 1
Ge Ge3 4 0.0000 0.2157 0.2500 1
Pb Pb4 8 0.1866 0.0306 0.9389 1
Pb Pb5 4 0.0000 0.3521 0.7500 1
O O6 8 0.0553 0.3825 0.2073 1
O O7 8 0.0642 0.0682 0.2127 1
O O8 8 0.0766 0.1726 0.9867 1
O O9 8 0.0978 0.1947 0.4702 1
O O10 8 0.1527 0.7250 0.2858 1
O O11 8 0.1529 0.4715 0.0863 1
O O12 8 0.2271 0.2249 0.3197 1
] | 0.842 | 0.022 | 0.2846 | 0.0285 |
MP | Na2GdCl5 | data_[Na8Gd4Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Gd 1.2000 1.8000 1.0750
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.1950]
_cell_length_b [8.3454]
_cell_length_c [7.7819]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Na2GdCl5]
_chemical_formula_sum '[Na8 Gd4 Cl20]'
_cell_volume [791.9712]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.1710 0.0053 0.9517 1
Gd Gd1 4 0.0065 0.2500 0.4215 1
Cl Cl2 8 0.0811 0.5451 0.3308 1
Cl Cl3 4 0.0062 0.2500 0.0653 1
Cl Cl4 4 0.1851 0.2500 0.6314 1
Cl Cl5 4 0.2101 0.7500 0.6669 1
] | 2.608 | 0.009 | 0.5153 | 0.014 |
MP | Mn2FeSbO6 | data_[Mn6Fe3Sb3O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [5.2494]
_cell_length_b [5.2494]
_cell_length_c [14.5244]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Mn2FeSbO6]
_chemical_formula_sum '[Mn6 Fe3 Sb3 O18]'
_cell_volume [346.6179]
_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
[
Mn Mn0 3 0.0000 0.0000 0.1361 1
Mn Mn1 3 0.0000 0.0000 0.8633 1
Fe Fe2 3 0.0000 0.0000 0.6573 1
Sb Sb3 3 0.0000 0.0000 0.3432 1
O O4 9 0.0143 0.3756 0.9235 1
O O5 9 0.0448 0.6882 0.4098 1
] | 1.339 | 0.027 | 0.3706 | 0.0335 |
MP | Na3ScF6 | data_[Na6Sc2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sc 1.3600 1.6000 0.8850
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.6526]
_cell_length_b [5.8822]
_cell_length_c [9.9237]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.9184]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na3ScF6]
_chemical_formula_sum '[Na6 Sc2 F12]'
_cell_volume [273.8134]
_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 0.2754 0.0552 0.7588 1
Na Na1 2 0.5000 0.0000 0.5000 1
Sc Sc2 2 0.0000 0.0000 0.0000 1
F F3 4 0.1036 0.0676 0.2291 1
F F4 4 0.2487 0.7148 0.0788 1
F F5 4 0.3497 0.1787 0.0544 1
] | 6.844 | 0.0 | 0.7525 | 0.0 |
MP | CaGdAlO4 | data_[Ca2Gd2Al2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Gd 1.2000 1.8000 1.0750
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [3.6950]
_cell_length_b [3.6950]
_cell_length_c [11.9670]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [CaGdAlO4]
_chemical_formula_sum '[Ca2 Gd2 Al2 O8]'
_cell_volume [163.3848]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.0000 0.6429 1
Gd Gd1 2 0.0000 0.0000 0.3578 1
Al Al2 2 0.0000 0.0000 0.0056 1
O O3 4 0.0000 0.5000 0.4960 1
O O4 2 0.0000 0.0000 0.1689 1
O O5 2 0.0000 0.0000 0.8328 1
] | 2.372 | 0.027 | 0.4935 | 0.0335 |
MP | Sr2V2Se3O13 | data_[Sr8V8Se12O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
V 1.6300 1.3500 0.7775
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 [15.0616]
_cell_length_b [9.9366]
_cell_length_c [8.5785]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.9052]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr2V2Se3O13]
_chemical_formula_sum '[Sr8 V8 Se12 O52]'
_cell_volume [1274.5507]
_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 0.0411 0.1827 0.6435 1
Sr Sr1 4 0.3535 0.2202 0.0942 1
V V2 4 0.1344 0.5077 0.5412 1
V V3 4 0.4164 0.5528 0.9041 1
Se Se4 4 0.1459 0.6758 0.2090 1
Se Se5 4 0.2114 0.0425 0.4031 1
Se Se6 4 0.4192 0.5422 0.2971 1
O O7 4 0.0631 0.5900 0.0975 1
O O8 4 0.0681 0.1069 0.9372 1
O O9 4 0.1082 0.6614 0.3954 1
O O10 4 0.1107 0.6567 0.6953 1
O O11 4 0.1357 0.0988 0.2380 1
O O12 4 0.1906 0.1574 0.5402 1
O O13 4 0.2390 0.0186 0.0090 1
O O14 4 0.3125 0.1066 0.3536 1
O O15 4 0.3500 0.6657 0.8105 1
O O16 4 0.3647 0.5541 0.1053 1
O O17 4 0.3980 0.1207 0.8360 1
O O18 4 0.4650 0.0429 0.2275 1
O O19 4 0.4846 0.1318 0.5324 1
] | 2.604 | 0.007 | 0.515 | 0.0115 |
MP | K2CaMg5Si8(HO12)2 | data_[K2Ca1Mg5Si8H2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.3395]
_cell_length_b [10.3082]
_cell_length_c [10.5126]
_cell_angle_alpha [115.1455]
_cell_angle_beta [97.3616]
_cell_angle_gamma [104.8704]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K2CaMg5Si8(HO12)2]
_chemical_formula_sum '[K2 Ca1 Mg5 Si8 H2 O24]'
_cell_volume [487.2834]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.2148 0.7150 0.4302 1
K K1 1 0.4871 0.5099 0.0027 1
Ca Ca2 1 0.7776 0.2777 0.5561 1
Mg Mg3 1 0.1787 0.1788 0.3574 1
Mg Mg4 1 0.4108 0.9110 0.8212 1
Mg Mg5 1 0.5884 0.0887 0.1767 1
Mg Mg6 1 0.8182 0.8182 0.6363 1
Mg Mg7 1 0.9996 0.9995 0.9982 1
Si Si8 1 0.0463 0.3520 0.1679 1
Si Si9 1 0.1213 0.8159 0.1678 1
Si Si10 1 0.3005 0.1130 0.6592 1
Si Si11 1 0.3586 0.5464 0.6588 1
Si Si12 1 0.6372 0.4494 0.3422 1
Si Si13 1 0.7051 0.8931 0.3424 1
Si Si14 1 0.8807 0.1854 0.8294 1
Si Si15 1 0.9485 0.6441 0.8294 1
H H16 1 0.4461 0.2006 0.0010 1
H H17 1 0.5544 0.8012 0.0009 1
O O18 1 0.0210 0.3255 0.9991 1
O O19 1 0.0254 0.8044 0.8265 1
O O20 1 0.1036 0.2129 0.7385 1
O O21 1 0.1482 0.5466 0.7695 1
O O22 1 0.1871 0.3890 0.5122 1
O O23 1 0.1997 0.9809 0.1741 1
O O24 1 0.2204 0.9562 0.6691 1
O O25 1 0.3244 0.1231 0.5120 1
O O26 1 0.3626 0.4610 0.2540 1
O O27 1 0.3889 0.1038 0.0019 1
O O28 1 0.3907 0.7849 0.2258 1
O O29 1 0.4484 0.7132 0.6691 1
O O30 1 0.5619 0.2866 0.3460 1
O O31 1 0.6138 0.8988 0.0019 1
O O32 1 0.6216 0.2229 0.7689 1
O O33 1 0.6347 0.5261 0.7387 1
O O34 1 0.7131 0.8945 0.4945 1
O O35 1 0.7807 0.5999 0.4946 1
O O36 1 0.7837 0.0596 0.3460 1
O O37 1 0.8013 0.0222 0.8264 1
O O38 1 0.8356 0.4411 0.2261 1
O O39 1 0.8909 0.7932 0.2538 1
O O40 1 0.9748 0.1933 0.1742 1
O O41 1 0.9787 0.6732 0.9991 1
] | 4.402 | 0.0 | 0.6414 | 0.0 |
MP | LiV3O8 | data_[Li2V6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.4888]
_cell_length_b [3.5037]
_cell_length_c [7.2028]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7937]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [LiV3O8]
_chemical_formula_sum '[Li2 V6 O16]'
_cell_volume [296.5461]
_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 0.3145 0.0000 0.7217 1
V V1 2 0.0971 0.5000 0.7649 1
V V2 2 0.1965 0.5000 0.3304 1
V V3 2 0.3968 0.0000 0.2513 1
O O4 2 0.0513 0.5000 0.3259 1
O O5 2 0.1288 0.5000 0.0125 1
O O6 2 0.1384 0.0000 0.7163 1
O O7 2 0.2334 0.0000 0.2855 1
O O8 2 0.2552 0.5000 0.5770 1
O O9 2 0.3618 0.0000 0.0129 1
O O10 2 0.3736 0.5000 0.3131 1
O O11 2 0.4557 0.0000 0.6580 1
] | 1.161 | 0.073 | 0.3427 | 0.0729 |
MP | K2PO4 | data_[K8P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.9772]
_cell_length_b [10.3839]
_cell_length_c [7.4912]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.1246]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2PO4]
_chemical_formula_sum '[K8 P4 O16]'
_cell_volume [459.0718]
_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 0.2370 0.7314 0.9739 1
K K1 4 0.2518 0.0845 0.8278 1
P P2 4 0.2791 0.0750 0.2804 1
O O3 4 0.0729 0.1507 0.3191 1
O O4 4 0.2251 0.5528 0.6814 1
O O5 4 0.3900 0.0382 0.4980 1
O O6 4 0.4579 0.1540 0.2046 1
] | 3.201 | 0.09 | 0.5637 | 0.0857 |
MP | Be8P8H34N8O33 | data_[Be32P32H136N32O132]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ccc2]
_cell_length_a [18.3334]
_cell_length_b [18.7303]
_cell_length_c [9.5100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [37]
_chemical_formula_structural [Be8P8H34N8O33]
_chemical_formula_sum '[Be32 P32 H136 N32 O132]'
_cell_volume [3265.6636]
_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
[
Be Be0 8 0.0757 0.3106 0.4245 1
Be Be1 8 0.0760 0.1891 0.0739 1
Be Be2 8 0.1602 0.0456 0.3668 1
Be Be3 8 0.1611 0.4553 0.1297 1
P P4 8 0.0461 0.3395 0.1225 1
P P5 8 0.0470 0.1613 0.3760 1
P P6 8 0.1855 0.0754 0.0625 1
P P7 8 0.1871 0.4238 0.4338 1
H H8 8 0.0298 0.0350 0.5271 1
H H9 8 0.0301 0.4653 0.9721 1
H H10 8 0.0358 0.4710 0.3460 1
H H11 8 0.0362 0.0286 0.1529 1
H H12 8 0.0658 0.1378 0.7124 1
H H13 8 0.0668 0.3615 0.7904 1
H H14 8 0.1323 0.0844 0.7922 1
H H15 8 0.1335 0.4133 0.7091 1
H H16 8 0.1375 0.1083 0.6136 1
H H17 8 0.1382 0.3921 0.8887 1
H H18 8 0.1484 0.1682 0.7463 1
H H19 8 0.1497 0.3301 0.7617 1
H H20 8 0.2140 0.2792 0.9134 1
H H21 8 0.2147 0.2205 0.6041 1
H H22 8 0.2148 0.2752 0.2909 1
H H23 8 0.2165 0.2876 0.4871 1
H H24 8 0.2187 0.2142 0.0339 1
N N25 8 0.1212 0.1237 0.7132 1
N N26 8 0.1223 0.3753 0.7897 1
N N27 4 0.0000 0.0000 0.0919 1
N N28 4 0.0000 0.5000 0.4071 1
N N29 4 0.2500 0.2500 0.5451 1
N N30 4 0.2500 0.2500 0.9710 1
O O31 8 0.0293 0.1611 0.9418 1
O O32 8 0.0307 0.3404 0.5576 1
O O33 8 0.0333 0.3394 0.2843 1
O O34 8 0.0338 0.1615 0.2148 1
O O35 8 0.0858 0.4109 0.0797 1
O O36 8 0.0862 0.0899 0.4191 1
O O37 8 0.0919 0.2759 0.0703 1
O O38 8 0.0932 0.2249 0.4281 1
O O39 8 0.1544 0.0361 0.9303 1
O O40 8 0.1549 0.4614 0.5667 1
O O41 8 0.1562 0.1527 0.0561 1
O O42 8 0.1593 0.3444 0.4355 1
O O43 8 0.1593 0.0360 0.1958 1
O O44 8 0.1599 0.4632 0.3015 1
O O45 8 0.2295 0.0833 0.4418 1
O O46 8 0.2304 0.4182 0.0550 1
O O47 4 0.2500 0.2500 0.2329 1
] | 3.36 | 0.036 | 0.5753 | 0.042 |
MP | K2Cr2O5 | data_[K8Cr8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [14.1745]
_cell_length_b [6.2646]
_cell_length_c [5.9142]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [K2Cr2O5]
_chemical_formula_sum '[K8 Cr8 O20]'
_cell_volume [525.1713]
_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 0.1179 0.5316 0.0187 1
Cr Cr1 4 0.0000 0.0000 0.0481 1
Cr Cr2 4 0.2500 0.0904 0.0092 1
O O3 8 0.0130 0.2232 0.2284 1
O O4 8 0.1413 0.5479 0.4903 1
O O5 4 0.2500 0.1962 0.3038 1
] | 0.652 | 0.274 | 0.2432 | 0.1958 |
MP | Sc2OsRu | data_[Sc4Os2Ru2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Os 2.2000 1.3000 0.6730
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.4364]
_cell_length_b [11.0139]
_cell_length_c [15.5520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Sc2OsRu]
_chemical_formula_sum '[Sc4 Os2 Ru2]'
_cell_volume [1616.3434]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 4 0.2484 0.0000 0.0000 1
Ru Ru1 2 0.0000 0.0000 0.0000 1
Os Os2 2 0.0000 0.5000 0.5000 1
] | 0.031 | 3.364 | 0.0259 | 0.8303 |
MP | CaGd2O4 | data_[Ca8Gd16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Gd 1.2000 1.8000 1.0750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [9.7896]
_cell_length_b [9.7896]
_cell_length_c [9.7896]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [CaGd2O4]
_chemical_formula_sum '[Ca8 Gd16 O32]'
_cell_volume [938.2085]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.0000 0.0000 0.0000 1
Gd Gd1 16 0.1250 0.1250 0.6250 1
O O2 32 0.1131 0.1131 0.3869 1
] | 3.26 | 0.056 | 0.5681 | 0.0594 |
MP | LiFeF3 | data_[Li8Fe8F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.6846]
_cell_length_b [7.8285]
_cell_length_c [5.7906]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.4710]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiFeF3]
_chemical_formula_sum '[Li8 Fe8 F24]'
_cell_volume [492.9297]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0684 0.7500 1
Li Li1 4 0.0000 0.3079 0.2500 1
Fe Fe2 8 0.2466 0.4140 0.8127 1
F F3 8 0.0739 0.1355 0.1153 1
F F4 8 0.1328 0.4505 0.4396 1
F F5 8 0.1865 0.1590 0.7845 1
] | 3.246 | 0.055 | 0.567 | 0.0585 |
MP | LaTi6Bi7O24 | data_[La1Ti6Bi7O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ti 1.5400 1.4000 0.8517
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.4732]
_cell_length_b [5.5213]
_cell_length_c [16.9167]
_cell_angle_alpha [99.3661]
_cell_angle_beta [90.0427]
_cell_angle_gamma [90.6689]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LaTi6Bi7O24]
_chemical_formula_sum '[La1 Ti6 Bi7 O24]'
_cell_volume [504.3532]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 1 0.4846 0.8558 0.6273 1
Ti Ti1 1 0.4772 0.3057 0.5028 1
Ti Ti2 1 0.4868 0.4426 0.7562 1
Ti Ti3 1 0.4927 0.1776 0.2439 1
Ti Ti4 1 0.9780 0.8030 0.4997 1
Ti Ti5 1 0.9867 0.6768 0.2428 1
Ti Ti6 1 0.9883 0.9277 0.7562 1
Bi Bi7 1 0.0281 0.0369 0.0777 1
Bi Bi8 1 0.4810 0.5413 0.0744 1
Bi Bi9 1 0.4905 0.6855 0.3678 1
Bi Bi10 1 0.5249 0.9605 0.9217 1
Bi Bi11 1 0.9764 0.4594 0.9233 1
Bi Bi12 1 0.9854 0.3280 0.6361 1
Bi Bi13 1 0.9963 0.1900 0.3650 1
O O14 1 0.0383 0.6396 0.1387 1
O O15 1 0.0420 0.9086 0.6165 1
O O16 1 0.2010 0.2246 0.7437 1
O O17 1 0.2043 0.4395 0.2767 1
O O18 1 0.2064 0.0870 0.4822 1
O O19 1 0.2299 0.5869 0.4861 1
O O20 1 0.2403 0.2701 0.9975 1
O O21 1 0.2530 0.7682 0.9983 1
O O22 1 0.2544 0.9423 0.2801 1
O O23 1 0.2645 0.7268 0.7497 1
O O24 1 0.4071 0.3961 0.6163 1
O O25 1 0.4310 0.1281 0.1395 1
O O26 1 0.5384 0.2902 0.3834 1
O O27 1 0.5452 0.4983 0.8610 1
O O28 1 0.6862 0.4944 0.2533 1
O O29 1 0.7096 0.0849 0.5242 1
O O30 1 0.7116 0.1661 0.7203 1
O O31 1 0.7141 0.5962 0.5161 1
O O32 1 0.7393 0.2728 0.0020 1
O O33 1 0.7523 0.7697 0.0009 1
O O34 1 0.7529 0.6651 0.7218 1
O O35 1 0.7773 0.9932 0.2520 1
O O36 1 0.9049 0.7923 0.3835 1
O O37 1 0.9267 0.0030 0.8611 1
] | 2.467 | 0.003 | 0.5025 | 0.0058 |
MP | Ba3(ClO)2 | data_[Ba12Cl8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.6330]
_cell_length_b [6.3479]
_cell_length_c [10.7934]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba3(ClO)2]
_chemical_formula_sum '[Ba12 Cl8 O8]'
_cell_volume [865.5584]
_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 0.0468 0.2500 0.7020 1
Ba Ba1 4 0.0824 0.2500 0.0587 1
Ba Ba2 4 0.2132 0.7500 0.8588 1
Cl Cl3 4 0.1347 0.7500 0.5577 1
Cl Cl4 4 0.1954 0.7500 0.1775 1
O O5 8 0.0727 0.5001 0.8722 1
] | 2.776 | 0.061 | 0.5299 | 0.0635 |
MP | YMg149 | data_[Y1Mg149]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [15.9720]
_cell_length_b [15.9720]
_cell_length_c [15.6067]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [YMg149]
_chemical_formula_sum '[Y1 Mg149]'
_cell_volume [3447.9557]
_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
[
Y Y0 1 0.0000 0.0000 0.0000 1
Mg Mg1 12 0.0680 0.3356 0.1677 1
Mg Mg2 12 0.2006 0.0000 0.3335 1
Mg Mg3 12 0.4005 0.0002 0.3337 1
Mg Mg4 12 0.4656 0.1330 0.1665 1
Mg Mg5 6 0.0001 0.4001 0.0000 1
Mg Mg6 6 0.0029 0.2048 0.0000 1
Mg Mg7 6 0.0667 0.5333 0.1672 1
Mg Mg8 6 0.0668 0.3336 0.5000 1
Mg Mg9 6 0.0679 0.1358 0.1695 1
Mg Mg10 6 0.1999 0.5999 0.3337 1
Mg Mg11 6 0.2002 0.4005 0.3341 1
Mg Mg12 6 0.2639 0.1320 0.1647 1
Mg Mg13 6 0.2671 0.5343 0.1674 1
Mg Mg14 6 0.3998 0.1999 0.3328 1
Mg Mg15 6 0.4670 0.1341 0.5000 1
Mg Mg16 6 0.6000 0.2000 0.3328 1
Mg Mg17 3 0.0661 0.5331 0.5000 1
Mg Mg18 3 0.0668 0.1336 0.5000 1
Mg Mg19 3 0.2005 0.6002 0.0000 1
Mg Mg20 3 0.2015 0.4031 0.0000 1
Mg Mg21 3 0.2668 0.5335 0.5000 1
Mg Mg22 3 0.2671 0.1336 0.5000 1
Mg Mg23 3 0.4011 0.2006 0.0000 1
Mg Mg24 3 0.6000 0.2001 0.0000 1
Mg Mg25 2 0.0000 0.0000 0.3347 1
Mg Mg26 2 0.6667 0.3333 0.1662 1
Mg Mg27 1 0.6667 0.3333 0.5000 1
] | 0.263 | 0.006 | 0.1319 | 0.0101 |
MP | Rb2U5(PO7)4 | data_[Rb4U10P8O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
U 1.3800 1.7500 0.9913
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [13.1885]
_cell_length_b [15.8800]
_cell_length_c [9.5157]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.7485]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Rb2U5(PO7)4]
_chemical_formula_sum '[Rb4 U10 P8 O56]'
_cell_volume [1463.4721]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.1511 0.5000 0.5671 1
Rb Rb1 2 0.2137 0.0000 0.5710 1
U U2 4 0.3973 0.7263 0.7975 1
U U3 4 0.4982 0.2334 0.3029 1
U U4 2 0.2109 0.5000 0.0906 1
P P5 4 0.1659 0.3129 0.8161 1
P P6 4 0.2306 0.7176 0.2840 1
O O7 4 0.0404 0.1589 0.3839 1
O O8 4 0.0661 0.7483 0.7963 1
O O9 4 0.0799 0.2473 0.1313 1
O O10 4 0.1487 0.3073 0.6354 1
O O11 4 0.1490 0.4044 0.8483 1
O O12 4 0.2436 0.3672 0.2211 1
O O13 4 0.2463 0.7088 0.4614 1
O O14 4 0.3181 0.7196 0.9785 1
O O15 4 0.3352 0.2195 0.3207 1
O O16 4 0.3562 0.1630 0.7595 1
O O17 4 0.4257 0.6140 0.8254 1
O O18 4 0.4699 0.1240 0.2343 1
O O19 2 0.0349 0.5000 0.9885 1
O O20 2 0.3033 0.5000 0.4000 1
O O21 2 0.3495 0.0000 0.4072 1
O O22 2 0.3869 0.5000 0.1906 1
] | 0.121 | 0.066 | 0.0744 | 0.0675 |
MP | Na2PdO3 | data_[Na64Pd32O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Pd 2.2000 1.4000 0.8462
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [5.6207]
_cell_length_b [9.7531]
_cell_length_c [37.9618]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.3211]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Na2PdO3]
_chemical_formula_sum '[Na64 Pd32 O96]'
_cell_volume [2079.3296]
_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
[
Na Na0 4 0.0614 0.6869 0.1872 1
Na Na1 4 0.0621 0.1874 0.6876 1
Na Na2 4 0.1089 0.8507 0.8760 1
Na Na3 4 0.1242 0.5207 0.8755 1
Na Na4 4 0.1251 0.6875 0.3749 1
Na Na5 4 0.1255 0.0296 0.3749 1
Na Na6 4 0.1257 0.3454 0.3748 1
Na Na7 4 0.1398 0.1912 0.8749 1
Na Na8 4 0.1874 0.6874 0.5625 1
Na Na9 4 0.1897 0.8547 0.0620 1
Na Na10 4 0.2483 0.3454 0.7507 1
Na Na11 4 0.2492 0.0296 0.7503 1
Na Na12 4 0.2494 0.1870 0.2500 1
Na Na13 2 0.0000 0.0116 0.0000 1
Na Na14 2 0.0000 0.1874 0.5000 1
Na Na15 2 0.0000 0.3555 0.0000 1
Na Na16 2 0.0000 0.5296 0.5000 1
Na Na17 2 0.0000 0.6965 0.0000 1
Na Na18 2 0.0000 0.8453 0.5000 1
Pd Pd19 4 0.0612 0.8550 0.6877 1
Pd Pd20 4 0.0613 0.5197 0.6878 1
Pd Pd21 4 0.0639 0.0203 0.1869 1
Pd Pd22 4 0.0654 0.3541 0.1869 1
Pd Pd23 4 0.1863 0.1876 0.0623 1
Pd Pd24 4 0.1873 0.0198 0.5625 1
Pd Pd25 4 0.1873 0.3551 0.5626 1
Pd Pd26 4 0.1879 0.5215 0.0623 1
O O27 4 0.0159 0.0351 0.0891 1
O O28 4 0.0160 0.5072 0.5896 1
O O29 4 0.0161 0.8678 0.5895 1
O O30 4 0.0182 0.6755 0.0891 1
O O31 4 0.0549 0.1875 0.5897 1
O O32 4 0.0566 0.3546 0.0893 1
O O33 4 0.0678 0.1868 0.7859 1
O O34 4 0.0713 0.6874 0.2851 1
O O35 4 0.1074 0.5070 0.7861 1
O O36 4 0.1090 0.8676 0.7859 1
O O37 4 0.1096 0.3676 0.2853 1
O O38 4 0.1100 0.0068 0.2852 1
O O39 4 0.1395 0.1744 0.9648 1
O O40 4 0.1412 0.5348 0.9647 1
O O41 4 0.1414 0.3678 0.4645 1
O O42 4 0.1414 0.0073 0.4644 1
O O43 4 0.1797 0.8548 0.9648 1
O O44 4 0.1803 0.6875 0.4646 1
O O45 4 0.1940 0.6874 0.6606 1
O O46 4 0.1947 0.1871 0.1598 1
O O47 4 0.2328 0.0070 0.6607 1
O O48 4 0.2330 0.3680 0.6607 1
O O49 4 0.2334 0.8662 0.1600 1
O O50 4 0.2358 0.5066 0.1600 1
] | 0.889 | 0.0 | 0.2939 | 0.0 |
MP | LiFe2Rh3O8 | data_[Li3Fe6Rh9O24]
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
Rh 2.2800 1.3500 0.7450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [6.1384]
_cell_length_b [6.1384]
_cell_length_c [14.4963]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [LiFe2Rh3O8]
_chemical_formula_sum '[Li3 Fe6 Rh9 O24]'
_cell_volume [473.0439]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 3 0.0000 0.0000 0.2471 1
Fe Fe1 3 0.0000 0.0000 0.0038 1
Fe Fe2 3 0.0000 0.0000 0.6226 1
Rh Rh3 9 0.0045 0.5023 0.1256 1
O O4 9 0.0175 0.5087 0.3763 1
O O5 9 0.1818 0.3636 0.2052 1
O O6 3 0.0000 0.0000 0.3875 1
O O7 3 0.0000 0.0000 0.8676 1
] | 0.844 | 0.011 | 0.285 | 0.0164 |
MP | Al2PbSe4 | data_[Al8Pb4Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Pb 2.3300 1.8000 1.1225
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cccm]
_cell_length_a [6.2833]
_cell_length_b [11.0572]
_cell_length_c [11.0202]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [66]
_chemical_formula_structural [Al2PbSe4]
_chemical_formula_sum '[Al8 Pb4 Se16]'
_cell_volume [765.6383]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 8 0.0010 0.2408 0.0000 1
Pb Pb1 4 0.0000 0.5000 0.2500 1
Se Se2 8 0.2342 0.4165 0.5000 1
Se Se3 8 0.2500 0.2500 0.1680 1
] | 1.997 | 0.0 | 0.4548 | 0.0 |
MP | Cs3Nb6SBr17 | data_[Cs12Nb24S4Br68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Nb 1.6000 1.4500 0.8200
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.7018]
_cell_length_b [19.6214]
_cell_length_c [9.7189]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3544]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cs3Nb6SBr17]
_chemical_formula_sum '[Cs12 Nb24 S4 Br68]'
_cell_volume [3375.6477]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2219 0.0526 0.1626 1
Cs Cs1 4 0.0000 0.4526 0.2500 1
Nb Nb2 8 0.0164 0.1809 0.5221 1
Nb Nb3 8 0.0719 0.3110 0.6429 1
Nb Nb4 8 0.1259 0.1784 0.7589 1
S S5 4 0.0000 0.2231 0.7500 1
Br Br6 8 0.0595 0.0701 0.8857 1
Br Br7 8 0.0643 0.3742 0.8916 1
Br Br8 8 0.0797 0.2796 0.3829 1
Br Br9 8 0.1255 0.2248 0.0204 1
Br Br10 8 0.1294 0.4359 0.5582 1
Br Br11 8 0.1443 0.1136 0.5230 1
Br Br12 8 0.2137 0.2783 0.6808 1
Br Br13 8 0.2421 0.3855 0.1744 1
Br Br14 4 0.0000 0.1197 0.2500 1
] | 0.578 | 0.0 | 0.2253 | 0.0 |
MP | Ba5As3ClO12 | data_[Ba10As6Cl2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
As 2.1800 1.1500 0.6600
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [10.7934]
_cell_length_b [10.7934]
_cell_length_c [7.8325]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Ba5As3ClO12]
_chemical_formula_sum '[Ba10 As6 Cl2 O24]'
_cell_volume [790.2212]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 6 0.0055 0.2542 0.2500 1
Ba Ba1 4 0.3333 0.6667 0.0015 1
As As2 6 0.0340 0.4062 0.7500 1
Cl Cl3 2 0.0000 0.0000 0.0000 1
O O4 12 0.0930 0.3556 0.5729 1
O O5 6 0.1226 0.5916 0.7500 1
O O6 6 0.1493 0.6670 0.2500 1
] | 3.996 | 0.0 | 0.6175 | 0.0 |
MP | Cu6Mo5O18 | data_[Cu24Mo20O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
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 [19.0124]
_cell_length_b [6.3185]
_cell_length_c [14.9691]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.9474]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cu6Mo5O18]
_chemical_formula_sum '[Cu24 Mo20 O72]'
_cell_volume [1418.0439]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 8 0.1188 0.3687 0.6607 1
Cu Cu1 8 0.1589 0.4485 0.4122 1
Cu Cu2 8 0.2131 0.1217 0.3506 1
Mo Mo3 8 0.0057 0.1645 0.0956 1
Mo Mo4 8 0.1790 0.1296 0.0908 1
Mo Mo5 4 0.0000 0.1815 0.7500 1
O O6 8 0.0639 0.3550 0.4089 1
O O7 8 0.0651 0.1027 0.9103 1
O O8 8 0.0795 0.0808 0.2484 1
O O9 8 0.0804 0.0882 0.5723 1
O O10 8 0.0816 0.3575 0.7650 1
O O11 8 0.0861 0.3330 0.0938 1
O O12 8 0.2186 0.3610 0.0625 1
O O13 8 0.2362 0.0892 0.5769 1
O O14 8 0.2473 0.1319 0.2449 1
] | 0.717 | 0.037 | 0.2581 | 0.0429 |
MP | Na21ZnS10Cl3O40 | data_[Na84Zn4S40Cl12O160]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
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 [Cc]
_cell_length_a [16.0716]
_cell_length_b [22.8355]
_cell_length_c [13.8766]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.3752]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Na21ZnS10Cl3O40]
_chemical_formula_sum '[Na84 Zn4 S40 Cl12 O160]'
_cell_volume [4152.5417]
_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
[
Na Na0 4 0.0002 0.4999 0.6508 1
Na Na1 4 0.0086 0.0174 0.2675 1
Na Na2 4 0.0190 0.2307 0.0452 1
Na Na3 4 0.0801 0.1255 0.7437 1
Na Na4 4 0.0993 0.2503 0.3494 1
Na Na5 4 0.1310 0.3636 0.0278 1
Na Na6 4 0.1406 0.3651 0.5343 1
Na Na7 4 0.1535 0.1221 0.5060 1
Na Na8 4 0.2190 0.2475 0.7396 1
Na Na9 4 0.2262 0.4784 0.9537 1
Na Na10 4 0.2284 0.0042 0.7585 1
Na Na11 4 0.2428 0.4870 0.2242 1
Na Na12 4 0.2691 0.2641 0.2774 1
Na Na13 4 0.3271 0.3268 0.9999 1
Na Na14 4 0.3503 0.3880 0.4713 1
Na Na15 4 0.3594 0.1024 0.2114 1
Na Na16 4 0.3594 0.1153 0.4690 1
Na Na17 4 0.3950 0.3522 0.7938 1
Na Na18 4 0.4015 0.1295 0.9943 1
Na Na19 4 0.4210 0.1258 0.7522 1
Na Na20 4 0.4927 0.2320 0.2297 1
Zn Zn21 4 0.0831 0.0831 0.0001 1
S S22 4 0.1057 0.3750 0.2497 1
S S23 4 0.1185 0.1324 0.2279 1
S S24 4 0.1346 0.3845 0.7697 1
S S25 4 0.2087 0.2085 0.0004 1
S S26 4 0.2531 0.0115 0.0140 1
S S27 4 0.3318 0.2499 0.5813 1
S S28 4 0.3977 0.3745 0.2582 1
S S29 4 0.4602 0.4599 0.0003 1
S S30 4 0.4903 0.2597 0.9806 1
S S31 4 0.4995 0.0000 0.4181 1
Cl Cl32 4 0.2506 0.1247 0.7507 1
Cl Cl33 4 0.3132 0.4377 0.6255 1
Cl Cl34 4 0.4369 0.1881 0.3738 1
O O35 4 0.0003 0.4382 0.4547 1
O O36 4 0.0043 0.4011 0.1569 1
O O37 4 0.0102 0.0537 0.4391 1
O O38 4 0.0247 0.3678 0.6985 1
O O39 4 0.0353 0.2293 0.6079 1
O O40 4 0.0395 0.1198 0.0952 1
O O41 4 0.0399 0.0222 0.6259 1
O O42 4 0.0449 0.2027 0.4457 1
O O43 4 0.0719 0.1156 0.2895 1
O O44 4 0.0926 0.4683 0.0160 1
O O45 4 0.0978 0.3490 0.3427 1
O O46 4 0.1302 0.3289 0.1935 1
O O47 4 0.1399 0.1963 0.2397 1
O O48 4 0.1462 0.4477 0.7524 1
O O49 4 0.1550 0.1550 0.0007 1
O O50 4 0.1621 0.2254 0.8751 1
O O51 4 0.1761 0.0209 0.8862 1
O O52 4 0.1782 0.3756 0.8977 1
O O53 4 0.1860 0.4210 0.3048 1
O O54 4 0.1913 0.3490 0.7356 1
O O55 4 0.1953 0.2562 0.0638 1
O O56 4 0.2076 0.0321 0.0804 1
O O57 4 0.2124 0.0990 0.2695 1
O O58 4 0.2648 0.2805 0.6079 1
O O59 4 0.2815 0.0508 0.5438 1
O O60 4 0.2959 0.1879 0.5441 1
O O61 4 0.3045 0.4062 0.1667 1
O O62 4 0.3188 0.1940 0.0620 1
O O63 4 0.3272 0.2815 0.4831 1
O O64 4 0.3446 0.0482 0.0566 1
O O65 4 0.3800 0.2767 0.9056 1
O O66 4 0.3845 0.4915 0.4369 1
O O67 4 0.3870 0.3446 0.3448 1
O O68 4 0.4053 0.0307 0.3911 1
O O69 4 0.4073 0.4069 0.0008 1
O O70 4 0.4285 0.3316 0.2034 1
O O71 4 0.4385 0.2498 0.6875 1
O O72 4 0.4846 0.4199 0.3241 1
O O73 4 0.4984 0.1969 0.9595 1
O O74 4 0.4987 0.0002 0.3109 1
] | 4.348 | 0.012 | 0.6383 | 0.0176 |
MP | Na2MgP4(H2O3)6 | data_[Na4Mg2P8H24O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
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/m]
_cell_length_a [8.2316]
_cell_length_b [11.5660]
_cell_length_c [9.1466]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.8636]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na2MgP4(H2O3)6]
_chemical_formula_sum '[Na4 Mg2 P8 H24 O36]'
_cell_volume [796.3649]
_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 0.0103 0.7500 0.5555 1
Na Na1 2 0.2433 0.2500 0.9153 1
Mg Mg2 2 0.4719 0.7500 0.7362 1
P P3 4 0.2973 0.0103 0.6463 1
P P4 4 0.3115 0.5001 0.1669 1
H H5 4 0.0611 0.6829 0.8780 1
H H6 4 0.1005 0.6818 0.2862 1
H H7 4 0.1789 0.0143 0.3360 1
H H8 4 0.2518 0.0080 0.8698 1
H H9 4 0.3836 0.6817 0.9817 1
H H10 4 0.4240 0.1830 0.4940 1
O O11 4 0.1696 0.5321 0.2359 1
O O12 4 0.1999 0.0760 0.4915 1
O O13 4 0.2458 0.0646 0.7806 1
O O14 4 0.2684 0.5693 0.0142 1
O O15 4 0.2834 0.6197 0.6451 1
O O16 4 0.3313 0.1282 0.1511 1
O O17 4 0.4954 0.5489 0.3049 1
O O18 2 0.0096 0.7500 0.8098 1
O O19 2 0.0343 0.7500 0.2957 1
O O20 2 0.4431 0.7500 0.9588 1
O O21 2 0.4850 0.2500 0.4744 1
] | 5.236 | 0.011 | 0.6847 | 0.0164 |
MP | Li4NbFe5(PO4)6 | data_[Li4Nb1Fe5P6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.4982]
_cell_length_b [8.6326]
_cell_length_c [8.6437]
_cell_angle_alpha [63.1139]
_cell_angle_beta [63.4603]
_cell_angle_gamma [63.9174]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4NbFe5(PO4)6]
_chemical_formula_sum '[Li4 Nb1 Fe5 P6 O24]'
_cell_volume [483.0187]
_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 0.2940 0.8422 0.6443 1
Li Li1 1 0.6405 0.2955 0.8464 1
Li Li2 1 0.7468 0.1483 0.3553 1
Li Li3 1 0.8445 0.6392 0.2995 1
Nb Nb4 1 0.8508 0.8466 0.8497 1
Fe Fe5 1 0.0138 0.0055 0.9994 1
Fe Fe6 1 0.1479 0.1504 0.1504 1
Fe Fe7 1 0.3506 0.3565 0.3479 1
Fe Fe8 1 0.4913 0.5019 0.5009 1
Fe Fe9 1 0.6536 0.6535 0.6579 1
P P10 1 0.0567 0.7463 0.4394 1
P P11 1 0.2490 0.5478 0.9484 1
P P12 1 0.4389 0.0547 0.7472 1
P P13 1 0.5594 0.9517 0.2511 1
P P14 1 0.7469 0.4378 0.0568 1
P P15 1 0.9393 0.2467 0.5464 1
O O16 1 0.0052 0.8127 0.6049 1
O O17 1 0.0564 0.9106 0.2623 1
O O18 1 0.1040 0.7501 0.9079 1
O O19 1 0.1101 0.2927 0.5016 1
O O20 1 0.1702 0.4032 0.9876 1
O O21 1 0.2449 0.6018 0.4327 1
O O22 1 0.2512 0.0768 0.8972 1
O O23 1 0.3083 0.5241 0.1007 1
O O24 1 0.4035 0.0090 0.1791 1
O O25 1 0.4067 0.5625 0.7569 1
O O26 1 0.4558 0.2348 0.5892 1
O O27 1 0.4689 0.9018 0.6827 1
O O28 1 0.5581 0.0978 0.3060 1
O O29 1 0.5626 0.7617 0.4074 1
O O30 1 0.6008 0.4302 0.2483 1
O O31 1 0.6014 0.9990 0.8231 1
O O32 1 0.6790 0.4692 0.9054 1
O O33 1 0.7539 0.4065 0.5698 1
O O34 1 0.7602 0.9073 0.1012 1
O O35 1 0.8169 0.6002 0.0075 1
O O36 1 0.8947 0.2492 0.0809 1
O O37 1 0.9032 0.6742 0.4747 1
O O38 1 0.9119 0.0985 0.7478 1
O O39 1 0.9480 0.1784 0.4070 1
] | 0.535 | 0.102 | 0.2143 | 0.0943 |
MP | La4Se7S | data_[La4Se7S1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.2540]
_cell_length_b [8.5190]
_cell_length_c [8.6031]
_cell_angle_alpha [89.7831]
_cell_angle_beta [89.9863]
_cell_angle_gamma [89.8937]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [La4Se7S]
_chemical_formula_sum '[La4 Se7 S1]'
_cell_volume [311.7746]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 1 0.2232 0.1268 0.7238 1
La La1 1 0.2754 0.6270 0.7179 1
La La2 1 0.7188 0.3788 0.2787 1
La La3 1 0.7806 0.8668 0.2790 1
Se Se4 1 0.1815 0.3823 0.0025 1
Se Se5 1 0.2419 0.1252 0.3650 1
Se Se6 1 0.3196 0.8819 0.0022 1
Se Se7 1 0.6810 0.1175 0.9989 1
Se Se8 1 0.7425 0.3751 0.6344 1
Se Se9 1 0.7575 0.8745 0.6344 1
Se Se10 1 0.8190 0.6182 0.9973 1
S S11 1 0.2592 0.6258 0.3657 1
] | 0.138 | 0.004 | 0.0822 | 0.0073 |
MP | Dy3SbO3 | data_[Dy12Sb4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.1410]
_cell_length_b [3.8690]
_cell_length_c [11.7793]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.2753]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Dy3SbO3]
_chemical_formula_sum '[Dy12 Sb4 O12]'
_cell_volume [527.4377]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 4 0.1207 0.0000 0.4429 1
Dy Dy1 4 0.1280 0.0000 0.9016 1
Dy Dy2 4 0.1579 0.5000 0.2075 1
Sb Sb3 4 0.1177 0.5000 0.6806 1
O O4 4 0.0633 0.0000 0.1921 1
O O5 4 0.1646 0.5000 0.0159 1
O O6 4 0.1897 0.5000 0.4089 1
] | 0.378 | 0.033 | 0.1699 | 0.0392 |
MP | K4BaTi6S20O | data_[K8Ba2Ti12S40O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ba 0.8900 2.1500 1.4900
Ti 1.5400 1.4000 0.8517
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_322]
_cell_length_a [9.5524]
_cell_length_b [9.5524]
_cell_length_c [18.6921]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [182]
_chemical_formula_structural [K4BaTi6S20O]
_chemical_formula_sum '[K8 Ba2 Ti12 S40 O2]'
_cell_volume [1477.1176]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 6 0.0000 0.3422 0.0000 1
K K1 2 0.3333 0.6667 0.2500 1
Ba Ba2 2 0.0000 0.0000 0.2500 1
Ti Ti3 12 0.1365 0.4693 0.6794 1
S S4 12 0.0245 0.2307 0.6075 1
S S5 12 0.0368 0.3690 0.7965 1
S S6 12 0.1023 0.4562 0.3906 1
S S7 4 0.3333 0.6667 0.5922 1
O O8 2 0.3333 0.6667 0.7500 1
] | 1.13 | 0.001 | 0.3376 | 0.0024 |
MP | Ca3MnCoO6 | data_[Ca18Mn6Co6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [9.2114]
_cell_length_b [9.2114]
_cell_length_c [10.7022]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Ca3MnCoO6]
_chemical_formula_sum '[Ca18 Mn6 Co6 O36]'
_cell_volume [786.4155]
_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
[
Ca Ca0 18 0.0000 0.3617 0.2500 1
Mn Mn1 6 0.0000 0.0000 0.0000 1
Co Co2 6 0.0000 0.0000 0.2500 1
O O3 36 0.0259 0.1784 0.3913 1
] | 0.442 | 0.0 | 0.1889 | 0.0 |
MP | Rb2Hg(BSe)9 | data_[Rb4Hg2B18Se18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Hg 2.0000 1.5000 1.2450
B 2.0400 0.8500 0.4100
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.9743]
_cell_length_b [10.7511]
_cell_length_c [11.3184]
_cell_angle_alpha [100.1428]
_cell_angle_beta [90.6308]
_cell_angle_gamma [116.2897]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Rb2Hg(BSe)9]
_chemical_formula_sum '[Rb4 Hg2 B18 Se18]'
_cell_volume [1065.7224]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.1755 0.3442 0.5042 1
Rb Rb1 2 0.2085 0.8256 0.9984 1
Hg Hg2 2 0.3253 0.3185 0.0747 1
B B3 2 0.2488 0.5851 0.2860 1
B B4 2 0.2514 0.0868 0.7795 1
B B5 2 0.3379 0.8800 0.4136 1
B B6 2 0.3391 0.0083 0.5386 1
B B7 2 0.3788 0.8680 0.5639 1
B B8 2 0.4235 0.0640 0.4063 1
B B9 2 0.4300 0.7156 0.7393 1
B B10 2 0.4843 0.8367 0.4482 1
B B11 2 0.4861 0.0421 0.6480 1
Se Se12 2 0.1299 0.1218 0.9010 1
Se Se13 2 0.1311 0.3987 0.1861 1
Se Se14 2 0.1611 0.7202 0.3058 1
Se Se15 2 0.1633 0.0285 0.6096 1
Se Se16 2 0.2560 0.7128 0.6521 1
Se Se17 2 0.3632 0.1570 0.2901 1
Se Se18 2 0.3920 0.5932 0.8555 1
Se Se19 2 0.4436 0.6376 0.3732 1
Se Se20 2 0.4473 0.0947 0.8193 1
] | 1.922 | 0.0 | 0.4464 | 0.0 |
MP | Li5Fe7O12 | data_[Li10Fe14O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [5.1844]
_cell_length_b [9.0223]
_cell_length_c [9.8734]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.4626]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li5Fe7O12]
_chemical_formula_sum '[Li10 Fe14 O24]'
_cell_volume [454.1587]
_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 0.2428 0.9182 0.7447 1
Li Li1 4 0.2496 0.0825 0.2555 1
Li Li2 2 0.0000 0.0839 0.5000 1
Fe Fe3 4 0.2424 0.2457 0.7488 1
Fe Fe4 2 0.0000 0.2459 0.0000 1
Fe Fe5 2 0.0000 0.4201 0.5000 1
Fe Fe6 2 0.0000 0.5770 0.0000 1
Fe Fe7 2 0.0000 0.7501 0.5000 1
Fe Fe8 2 0.0000 0.9238 0.0000 1
O O9 4 0.1070 0.7563 0.8776 1
O O10 4 0.1187 0.5914 0.3806 1
O O11 4 0.1194 0.2601 0.3769 1
O O12 4 0.1204 0.0816 0.8684 1
O O13 4 0.1403 0.9027 0.3801 1
O O14 4 0.1431 0.4110 0.8755 1
] | 1.23 | 0.025 | 0.3538 | 0.0315 |
MP | Li4Be3P3BrO12 | data_[Li8Be6P6Br2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Be 1.5700 1.0500 0.5900
P 2.1900 1.0000 0.5500
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-43n]
_cell_length_a [8.1723]
_cell_length_b [8.1723]
_cell_length_c [8.1723]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [218]
_chemical_formula_structural [Li4Be3P3BrO12]
_chemical_formula_sum '[Li8 Be6 P6 Br2 O24]'
_cell_volume [545.8084]
_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 8 0.1834 0.1834 0.1834 1
Be Be1 6 0.0000 0.5000 0.2500 1
P P2 6 0.0000 0.2500 0.5000 1
Br Br3 2 0.0000 0.0000 0.0000 1
O O4 24 0.0789 0.3549 0.6370 1
] | 6.064 | 0.0 | 0.7218 | 0.0 |
MP | CsBSe3 | data_[Cs4B4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
B 2.0400 0.8500 0.4100
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.8247]
_cell_length_b [13.1275]
_cell_length_c [6.2659]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9961]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsBSe3]
_chemical_formula_sum '[Cs4 B4 Se12]'
_cell_volume [615.5173]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.2600 0.5775 0.2134 1
B B1 4 0.2943 0.2312 0.3438 1
Se Se2 4 0.0666 0.1830 0.8382 1
Se Se3 4 0.2010 0.0967 0.1840 1
Se Se4 4 0.4469 0.1970 0.6640 1
] | 1.717 | 0.0 | 0.422 | 0.0 |
MP | Cs2Se | data_[Cs4Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pn-3m]
_cell_length_a [7.8824]
_cell_length_b [7.8824]
_cell_length_c [7.8824]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [224]
_chemical_formula_structural [Cs2Se]
_chemical_formula_sum '[Cs4 Se2]'
_cell_volume [489.7597]
_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 0.2500 0.2500 0.2500 1
Se Se1 2 0.0000 0.0000 0.0000 1
] | 0.613 | 0.306 | 0.2339 | 0.2117 |
MP | Cs2SrV4O12 | data_[Cs2Sr1V4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sr 0.9500 2.0000 1.3200
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.0697]
_cell_length_b [8.0697]
_cell_length_c [5.7080]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Cs2SrV4O12]
_chemical_formula_sum '[Cs2 Sr1 V4 O12]'
_cell_volume [371.7068]
_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
[
Cs Cs0 2 0.0000 0.5000 0.5000 1
Sr Sr1 1 0.5000 0.5000 0.5000 1
V V2 4 0.2224 0.2224 0.0000 1
O O3 8 0.3061 0.3061 0.2416 1
O O4 4 0.0000 0.2620 0.0000 1
] | 2.681 | 0.0 | 0.5218 | 0.0 |
MP | LiNb(PO3)4 | data_[Li8Nb8P32O96]
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 [C222_1]
_cell_length_a [9.9796]
_cell_length_b [11.9542]
_cell_length_c [17.1150]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [LiNb(PO3)4]
_chemical_formula_sum '[Li8 Nb8 P32 O96]'
_cell_volume [2041.8002]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1464 0.0594 0.3602 1
Nb Nb1 8 0.2164 0.1976 0.6334 1
P P2 8 0.0489 0.2674 0.9855 1
P P3 8 0.1070 0.1443 0.8404 1
P P4 8 0.2008 0.4700 0.6907 1
P P5 4 0.0000 0.3678 0.2500 1
P P6 4 0.1517 0.5000 0.0000 1
O O7 8 0.0332 0.0957 0.6479 1
O O8 8 0.0478 0.4026 0.9797 1
O O9 8 0.0693 0.4516 0.3108 1
O O10 8 0.0920 0.2247 0.5218 1
O O11 8 0.1008 0.3015 0.2047 1
O O12 8 0.1290 0.2341 0.0560 1
O O13 8 0.1344 0.2353 0.9086 1
O O14 8 0.1507 0.1987 0.7663 1
O O15 8 0.1607 0.3685 0.6452 1
O O16 8 0.2031 0.0430 0.8664 1
O O17 8 0.2320 0.4713 0.0722 1
O O18 8 0.2385 0.0426 0.2691 1
] | 0.988 | 0.11 | 0.3127 | 0.0999 |
MP | FeAsO6 | data_[Fe8As8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.7162]
_cell_length_b [9.7627]
_cell_length_c [11.1006]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [FeAsO6]
_chemical_formula_sum '[Fe8 As8 O48]'
_cell_volume [1052.9546]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 8 0.0951 0.2178 0.3946 1
As As1 8 0.0683 0.6439 0.8515 1
O O2 8 0.0317 0.6845 0.7045 1
O O3 8 0.0505 0.2294 0.5618 1
O O4 8 0.0571 0.0296 0.3694 1
O O5 8 0.1342 0.5525 0.3214 1
O O6 8 0.2074 0.5667 0.2311 1
O O7 8 0.2316 0.6932 0.8911 1
] | 1.886 | 0.33 | 0.4423 | 0.2232 |
MP | Ba4Ga2Fe(S3F2)2 | data_[Ba16Ga8Fe4S24F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ga 1.8100 1.3000 0.7600
Fe 1.8300 1.4000 0.8525
S 2.5800 1.0000 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.8727]
_cell_length_b [19.0648]
_cell_length_c [6.1934]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba4Ga2Fe(S3F2)2]
_chemical_formula_sum '[Ba16 Ga8 Fe4 S24 F16]'
_cell_volume [1519.9483]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.0021 0.5785 0.2434 1
Ba Ba1 8 0.2491 0.5790 0.7341 1
Ga Ga2 4 0.0486 0.7500 0.8605 1
Ga Ga3 4 0.2041 0.7500 0.3581 1
Fe Fe4 4 0.1242 0.2500 0.4985 1
S S5 8 0.0218 0.1509 0.2735 1
S S6 8 0.2258 0.1510 0.7225 1
S S7 4 0.0323 0.7500 0.2379 1
S S8 4 0.2202 0.7500 0.7355 1
F F9 8 0.1244 0.0004 0.4930 1
F F10 8 0.1252 0.5020 0.9882 1
] | 2.448 | 0.155 | 0.5007 | 0.1293 |
MP | V12O29 | data_[V24O58]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [28.4509]
_cell_length_b [3.6711]
_cell_length_c [10.3268]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.3323]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [V12O29]
_chemical_formula_sum '[V24 O58]'
_cell_volume [1053.7094]
_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
[
V V0 4 0.0625 0.0000 0.0862 1
V V1 4 0.0863 0.5000 0.8557 1
V V2 4 0.1079 0.5000 0.5321 1
V V3 4 0.1488 0.0000 0.3432 1
V V4 4 0.1785 0.0000 0.0266 1
V V5 4 0.1975 0.5000 0.7926 1
O O6 4 0.0328 0.5000 0.7664 1
O O7 4 0.0506 0.5000 0.4975 1
O O8 4 0.0584 0.0000 0.2406 1
O O9 4 0.0711 0.5000 0.0390 1
O O10 4 0.0993 0.0000 0.9026 1
O O11 4 0.1233 0.5000 0.7214 1
O O12 4 0.1246 0.0000 0.5149 1
O O13 4 0.1309 0.5000 0.3646 1
O O14 4 0.1385 0.0000 0.1610 1
O O15 4 0.1666 0.5000 0.9753 1
O O16 4 0.1932 0.0000 0.8399 1
O O17 4 0.2016 0.5000 0.6386 1
O O18 4 0.2060 0.0000 0.3880 1
O O19 4 0.2365 0.0000 0.1223 1
O O20 2 0.0000 0.0000 0.0000 1
] | 0.542 | 0.039 | 0.2161 | 0.0447 |
MP | Li2Cr2P2O9 | data_[Li8Cr8P8O36]
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 [Pnma]
_cell_length_a [8.3867]
_cell_length_b [5.5948]
_cell_length_c [14.3811]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Li2Cr2P2O9]
_chemical_formula_sum '[Li8 Cr8 P8 O36]'
_cell_volume [674.7891]
_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 0.0172 0.2500 0.6260 1
Li Li1 4 0.0286 0.2500 0.2423 1
Cr Cr2 4 0.0000 0.0000 0.0000 1
Cr Cr3 4 0.2105 0.2500 0.4360 1
P P4 4 0.1708 0.7500 0.5688 1
P P5 4 0.2047 0.2500 0.8294 1
O O6 8 0.1835 0.5270 0.3471 1
O O7 8 0.2346 0.0165 0.0365 1
O O8 4 0.0117 0.7500 0.5144 1
O O9 4 0.0601 0.7500 0.9126 1
O O10 4 0.0634 0.2500 0.9054 1
O O11 4 0.1298 0.2500 0.7359 1
O O12 4 0.1503 0.7500 0.6723 1
] | 2.426 | 0.079 | 0.4986 | 0.0775 |
MP | Zn3H24C12(Br4O3)2 | data_[Zn6H48C24Br16O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.2333]
_cell_length_b [11.6130]
_cell_length_c [15.6700]
_cell_angle_alpha [103.2649]
_cell_angle_beta [91.6867]
_cell_angle_gamma [106.9422]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Zn3H24C12(Br4O3)2]
_chemical_formula_sum '[Zn6 H48 C24 Br16 O12]'
_cell_volume [1556.0324]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.0545 0.7443 0.0028 1
Zn Zn1 2 0.2451 0.8508 0.7972 1
Zn Zn2 2 0.4707 0.4006 0.5671 1
H H3 2 0.0011 0.5084 0.8607 1
H H4 2 0.0244 0.0297 0.2196 1
H H5 2 0.0308 0.5968 0.6221 1
H H6 2 0.0601 0.0539 0.3375 1
H H7 2 0.0927 0.4598 0.2994 1
H H8 2 0.1175 0.4691 0.7184 1
H H9 2 0.1190 0.2573 0.2368 1
H H10 2 0.1507 0.2851 0.3554 1
H H11 2 0.1515 0.1459 0.7361 1
H H12 2 0.1596 0.4524 0.8711 1
H H13 2 0.2056 0.0416 0.6488 1
H H14 2 0.2954 0.5764 0.7688 1
H H15 2 0.3565 0.0656 0.1397 1
H H16 2 0.3587 0.6532 0.0269 1
H H17 2 0.3630 0.1472 0.3001 1
H H18 2 0.3633 0.2261 0.1579 1
H H19 2 0.3918 0.5940 0.9162 1
H H20 2 0.3953 0.8633 0.9977 1
H H21 2 0.4049 0.9862 0.3182 1
H H22 2 0.4116 0.9704 0.6217 1
H H23 2 0.4403 0.1888 0.0200 1
H H24 2 0.4507 0.1745 0.7292 1
H H25 2 0.4850 0.7157 0.7006 1
H H26 2 0.4891 0.8830 0.1840 1
C C27 2 0.0049 0.3794 0.3114 1
C C28 2 0.0230 0.9527 0.7167 1
C C29 2 0.0668 0.2705 0.2994 1
C C30 2 0.1244 0.5307 0.8588 1
C C31 2 0.1685 0.0538 0.7154 1
C C32 2 0.1718 0.5537 0.7709 1
C C33 2 0.3495 0.6638 0.9592 1
C C34 2 0.4253 0.1625 0.1702 1
C C35 2 0.4362 0.0912 0.7544 1
C C36 2 0.4403 0.7939 0.9563 1
C C37 2 0.4644 0.1847 0.2682 1
C C38 2 0.4720 0.9889 0.6872 1
Br Br39 2 0.0215 0.1973 0.5471 1
Br Br40 2 0.1440 0.9259 0.9351 1
Br Br41 2 0.1523 0.8000 0.1527 1
Br Br42 2 0.2039 0.3624 0.0447 1
Br Br43 2 0.2304 0.7891 0.4291 1
Br Br44 2 0.3159 0.5278 0.5227 1
Br Br45 2 0.3251 0.1809 0.5095 1
Br Br46 2 0.4500 0.5412 0.2799 1
O O47 2 0.0610 0.8378 0.7026 1
O O48 2 0.1272 0.6563 0.7527 1
O O49 2 0.1900 0.6394 0.9310 1
O O50 2 0.2832 0.0468 0.7774 1
O O51 2 0.4221 0.8736 0.7153 1
O O52 2 0.4312 0.8096 0.8673 1
] | 2.111 | 0.277 | 0.4672 | 0.1973 |
MP | CaLa3(CoO4)2 | data_[Ca2La6Co4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
La 1.1000 1.9500 1.1720
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [5.3780]
_cell_length_b [5.3820]
_cell_length_c [12.8514]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [CaLa3(CoO4)2]
_chemical_formula_sum '[Ca2 La6 Co4 O16]'
_cell_volume [371.9742]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.0000 0.1420 1
La La1 2 0.0000 0.0000 0.8583 1
La La2 2 0.5000 0.0000 0.3558 1
La La3 2 0.5000 0.0000 0.6389 1
Co Co4 2 0.0000 0.0000 0.5028 1
Co Co5 2 0.5000 0.0000 0.0065 1
O O6 8 0.2493 0.2459 0.4966 1
O O7 2 0.0000 0.0000 0.3221 1
O O8 2 0.0000 0.0000 0.6768 1
O O9 2 0.5000 0.0000 0.1763 1
O O10 2 0.5000 0.0000 0.8190 1
] | 0.017 | 0.046 | 0.0161 | 0.0509 |
MP | Rb2ZrS4 | data_[Rb16Zr8S32]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.8430]
_cell_length_b [24.4225]
_cell_length_c [9.8958]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Rb2ZrS4]
_chemical_formula_sum '[Rb16 Zr8 S32]'
_cell_volume [1653.7993]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.0496 0.6996 0.5688 1
Rb Rb1 8 0.1947 0.0336 0.8589 1
Zr Zr2 8 0.0380 0.6306 0.1738 1
S S3 8 0.0537 0.6585 0.9194 1
S S4 8 0.1230 0.0895 0.5424 1
S S5 8 0.1529 0.0677 0.1728 1
S S6 8 0.2218 0.2009 0.2650 1
] | 1.997 | 0.0 | 0.4548 | 0.0 |
MP | Na2LiGdCl6 | data_[Na8Li4Gd4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
Gd 1.2000 1.8000 1.0750
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.3308]
_cell_length_b [10.3308]
_cell_length_c [10.3308]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Na2LiGdCl6]
_chemical_formula_sum '[Na8 Li4 Gd4 Cl24]'
_cell_volume [1102.5495]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.2500 0.2500 0.2500 1
Li Li1 4 0.0000 0.0000 0.5000 1
Gd Gd2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2559 1
] | 2.907 | 0.13 | 0.5408 | 0.1133 |
MP | Nd3Si2ClO8 | data_[Nd12Si8Cl4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Si 1.9000 1.1000 0.5400
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.2991]
_cell_length_b [6.4565]
_cell_length_c [8.8242]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.1879]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Nd3Si2ClO8]
_chemical_formula_sum '[Nd12 Si8 Cl4 O32]'
_cell_volume [806.3619]
_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 0.1849 0.3951 0.6710 1
Nd Nd1 4 0.0000 0.0751 0.2500 1
Si Si2 8 0.1580 0.0544 0.0250 1
Cl Cl3 4 0.0000 0.4750 0.7500 1
O O4 8 0.0775 0.1282 0.5307 1
O O5 8 0.1426 0.2392 0.1447 1
O O6 8 0.1546 0.1136 0.8440 1
O O7 8 0.2382 0.4431 0.4185 1
] | 5.198 | 0.014 | 0.6829 | 0.0199 |
MP | Cs2Mo4O13 | data_[Cs4Mo8O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.6672]
_cell_length_b [8.9624]
_cell_length_c [10.7323]
_cell_angle_alpha [106.8017]
_cell_angle_beta [103.3638]
_cell_angle_gamma [109.6102]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cs2Mo4O13]
_chemical_formula_sum '[Cs4 Mo8 O26]'
_cell_volume [700.2562]
_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 0.1466 0.1936 0.4110 1
Cs Cs1 2 0.4175 0.8672 0.6955 1
Mo Mo2 2 0.0030 0.4160 0.7154 1
Mo Mo3 2 0.0333 0.7100 0.0328 1
Mo Mo4 2 0.3514 0.2921 0.9509 1
Mo Mo5 2 0.3743 0.5629 0.2640 1
O O6 2 0.1075 0.6876 0.8899 1
O O7 2 0.1123 0.7993 0.4081 1
O O8 2 0.1392 0.3796 0.8631 1
O O9 2 0.1481 0.5100 0.6429 1
O O10 2 0.1483 0.6025 0.1275 1
O O11 2 0.1503 0.9273 0.1426 1
O O12 2 0.1887 0.5139 0.3367 1
O O13 2 0.2008 0.3037 0.0702 1
O O14 2 0.2277 0.1042 0.7989 1
O O15 2 0.4793 0.5698 0.1124 1
O O16 2 0.4814 0.2289 0.0515 1
O O17 2 0.4819 0.4621 0.3410 1
O O18 2 0.4981 0.2173 0.6318 1
] | 3.127 | 0.012 | 0.5581 | 0.0176 |
MP | InH24C6(Br2N)3 | data_[In12H288C72Br72N36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [29.6466]
_cell_length_b [29.6466]
_cell_length_c [8.4764]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [InH24C6(Br2N)3]
_chemical_formula_sum '[In12 H288 C72 Br72 N36]'
_cell_volume [6451.9133]
_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
[
In In0 9 0.0000 0.5000 0.0000 1
In In1 3 0.0000 0.0000 0.0000 1
H H2 18 0.0010 0.3663 0.4438 1
H H3 18 0.0021 0.2349 0.6719 1
H H4 18 0.0041 0.2306 0.8817 1
H H5 18 0.0083 0.1704 0.0371 1
H H6 18 0.0115 0.8090 0.7900 1
H H7 18 0.0133 0.3959 0.6353 1
H H8 18 0.0156 0.8637 0.5540 1
H H9 18 0.0217 0.1038 0.4358 1
H H10 18 0.0315 0.4520 0.3304 1
H H11 18 0.0352 0.6036 0.4880 1
H H12 18 0.0392 0.2090 0.7607 1
H H13 18 0.0405 0.8769 0.8367 1
H H14 18 0.0436 0.4790 0.5104 1
H H15 18 0.0462 0.1326 0.1969 1
H H16 18 0.0522 0.1706 0.4968 1
H H17 18 0.0700 0.1945 0.2504 1
C C18 18 0.0025 0.3980 0.5135 1
C C19 18 0.0049 0.8391 0.8406 1
C C20 18 0.0224 0.1408 0.4202 1
C C21 18 0.0262 0.2376 0.7727 1
Br Br22 18 0.0092 0.0808 0.8170 1
Br Br23 18 0.0312 0.4278 0.0264 1
Br Br24 18 0.0667 0.5445 0.7390 1
Br Br25 18 0.0769 0.5625 0.1999 1
N N26 18 0.0366 0.1582 0.2520 1
N N27 18 0.0424 0.4488 0.4446 1
] | 2.909 | 0.071 | 0.5409 | 0.0714 |
MP | HfTaNO3 | data_[Hf2Ta2N2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Ta 1.5000 1.4500 0.8200
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.0723]
_cell_length_b [5.1287]
_cell_length_c [5.3047]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.2491]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [HfTaNO3]
_chemical_formula_sum '[Hf2 Ta2 N2 O6]'
_cell_volume [136.2039]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 2 0.2819 0.9611 0.4633 1
Ta Ta1 2 0.2880 0.5541 0.9626 1
N N2 2 0.4477 0.2663 0.2116 1
O O3 2 0.0606 0.8108 0.0997 1
O O4 2 0.0756 0.6558 0.6010 1
O O5 2 0.4461 0.2527 0.7288 1
] | 2.889 | 0.053 | 0.5393 | 0.0569 |
MP | Li3YBr6 | data_[Li12Y4Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Y 1.2200 1.8000 1.0400
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.9890]
_cell_length_b [11.9859]
_cell_length_c [13.4012]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.6688]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li3YBr6]
_chemical_formula_sum '[Li12 Y4 Br24]'
_cell_volume [1106.6668]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2404 0.0802 0.9995 1
Li Li1 4 0.0000 0.0924 0.2500 1
Y Y2 4 0.2500 0.2500 0.5000 1
Br Br3 8 0.1203 0.0802 0.6188 1
Br Br4 8 0.1219 0.2440 0.1191 1
Br Br5 8 0.1354 0.4201 0.6210 1
] | 4.136 | 0.026 | 0.626 | 0.0325 |
MP | CsI2Br | data_[Cs4I8Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
I 2.6600 1.4000 1.2733
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.0455]
_cell_length_b [6.9721]
_cell_length_c [10.0878]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsI2Br]
_chemical_formula_sum '[Cs4 I8 Br4]'
_cell_volume [776.8683]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.1672 0.2500 0.4505 1
I I1 4 0.0693 0.7500 0.2311 1
I I2 4 0.1323 0.2500 0.9475 1
Br Br3 4 0.1673 0.7500 0.6268 1
] | 1.773 | 0.155 | 0.4289 | 0.1293 |
MP | LiMnF4 | data_[Li12Mn12F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.5619]
_cell_length_b [15.6556]
_cell_length_c [7.9019]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.1953]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LiMnF4]
_chemical_formula_sum '[Li12 Mn12 F48]'
_cell_volume [906.9154]
_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
[
Li Li0 2 0.1460 0.3634 0.0957 1
Li Li1 2 0.1539 0.7033 0.0852 1
Li Li2 2 0.1581 0.0024 0.0824 1
Li Li3 2 0.3198 0.1760 0.9104 1
Li Li4 2 0.3584 0.5401 0.9018 1
Li Li5 2 0.3727 0.8480 0.9007 1
Mn Mn6 2 0.0366 0.0228 0.6694 1
Mn Mn7 2 0.0463 0.3544 0.6871 1
Mn Mn8 2 0.0498 0.6918 0.6796 1
Mn Mn9 2 0.4524 0.1880 0.3254 1
Mn Mn10 2 0.4554 0.8557 0.3263 1
Mn Mn11 2 0.4603 0.5231 0.3133 1
F F12 2 0.0139 0.9251 0.7942 1
F F13 2 0.0359 0.4254 0.8792 1
F F14 2 0.0499 0.2896 0.4854 1
F F15 2 0.0623 0.4680 0.5436 1
F F16 2 0.0644 0.2529 0.8601 1
F F17 2 0.0687 0.1211 0.5409 1
F F18 2 0.1282 0.5985 0.8482 1
F F19 2 0.1403 0.0788 0.8864 1
F F20 2 0.1635 0.7703 0.8765 1
F F21 2 0.1663 0.1960 0.2468 1
F F22 2 0.2105 0.8591 0.3884 1
F F23 2 0.2241 0.5637 0.2973 1
F F24 2 0.2642 0.6882 0.6057 1
F F25 2 0.3058 0.9814 0.6708 1
F F26 2 0.3068 0.3569 0.7561 1
F F27 2 0.3564 0.9190 0.1062 1
F F28 2 0.3742 0.4287 0.1497 1
F F29 2 0.3890 0.7557 0.2083 1
F F30 2 0.4435 0.0874 0.1978 1
F F31 2 0.4443 0.1226 0.5257 1
F F32 2 0.4466 0.2916 0.4505 1
F F33 2 0.4475 0.2511 0.1169 1
F F34 2 0.4657 0.4543 0.5422 1
F F35 2 0.4781 0.5969 0.1122 1
] | 1.004 | 0.064 | 0.3156 | 0.0659 |
MP | V3Zn2FeO11 | data_[V6Zn4Fe2O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Zn 1.6500 1.3500 0.8800
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.5788]
_cell_length_b [6.9237]
_cell_length_c [10.0855]
_cell_angle_alpha [97.7591]
_cell_angle_beta [102.3369]
_cell_angle_gamma [101.3456]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [V3Zn2FeO11]
_chemical_formula_sum '[V6 Zn4 Fe2 O22]'
_cell_volume [432.4292]
_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
[
V V0 2 0.2518 0.3257 0.5284 1
V V1 2 0.3050 0.4267 0.8823 1
V V2 2 0.3266 0.0143 0.2108 1
Zn Zn3 2 0.1753 0.8780 0.8368 1
Zn Zn4 2 0.2180 0.4940 0.2207 1
Fe Fe5 2 0.3080 0.8242 0.4959 1
O O6 2 0.0108 0.7820 0.4958 1
O O7 2 0.1104 0.5650 0.8448 1
O O8 2 0.1553 0.1827 0.2232 1
O O9 2 0.1903 0.1835 0.8535 1
O O10 2 0.2589 0.7996 0.2848 1
O O11 2 0.2837 0.5285 0.4396 1
O O12 2 0.3036 0.9307 0.0433 1
O O13 2 0.3637 0.4280 0.6984 1
O O14 2 0.3748 0.1235 0.4878 1
O O15 2 0.3827 0.4929 0.0751 1
O O16 2 0.3913 0.8738 0.7122 1
] | 2.145 | 0.013 | 0.4707 | 0.0188 |
MP | NaAuS | data_[Na32Au32S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Au 2.5400 1.3500 1.0700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Ccce]
_cell_length_a [14.8809]
_cell_length_b [21.4905]
_cell_length_c [7.1917]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [68]
_chemical_formula_structural [NaAuS]
_chemical_formula_sum '[Na32 Au32 S32]'
_cell_volume [2299.9035]
_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
[
Na Na0 16 0.1897 0.1841 0.3409 1
Na Na1 8 0.0000 0.1127 0.5000 1
Na Na2 8 0.2491 0.0000 0.5000 1
Au Au3 16 0.1205 0.1238 0.9705 1
Au Au4 8 0.0000 0.0000 0.2191 1
Au Au5 8 0.0000 0.2500 0.2500 1
S S6 16 0.1288 0.0625 0.2391 1
S S7 16 0.1290 0.1895 0.7128 1
] | 2.305 | 0.0 | 0.487 | 0.0 |
MP | CaMg14ZnO16 | data_[Ca1Mg14Zn1O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [4.3307]
_cell_length_b [8.5827]
_cell_length_c [8.6134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [CaMg14ZnO16]
_chemical_formula_sum '[Ca1 Mg14 Zn1 O16]'
_cell_volume [320.1520]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0000 0.0000 0.0000 1
Mg Mg1 4 0.0000 0.2535 0.2534 1
Mg Mg2 2 0.5000 0.0000 0.2556 1
Mg Mg3 2 0.5000 0.2507 0.5000 1
Mg Mg4 2 0.5000 0.2560 0.0000 1
Mg Mg5 2 0.5000 0.5000 0.2501 1
Mg Mg6 1 0.0000 0.0000 0.5000 1
Mg Mg7 1 0.0000 0.5000 0.5000 1
Zn Zn8 1 0.0000 0.5000 0.0000 1
O O9 4 0.5000 0.2499 0.2490 1
O O10 2 0.0000 0.0000 0.2633 1
O O11 2 0.0000 0.2518 0.5000 1
O O12 2 0.0000 0.2616 0.0000 1
O O13 2 0.0000 0.5000 0.2571 1
O O14 1 0.5000 0.0000 0.0000 1
O O15 1 0.5000 0.0000 0.5000 1
O O16 1 0.5000 0.5000 0.0000 1
O O17 1 0.5000 0.5000 0.5000 1
] | 3.367 | 0.04 | 0.5758 | 0.0456 |
MP | Li2MnSiO4 | data_[Li8Mn4Si4O16]
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 [P2_1/c]
_cell_length_a [5.9839]
_cell_length_b [5.4679]
_cell_length_c [11.0613]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.2942]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2MnSiO4]
_chemical_formula_sum '[Li8 Mn4 Si4 O16]'
_cell_volume [358.9837]
_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 0.0432 0.1783 0.6677 1
Li Li1 4 0.2263 0.1803 0.4272 1
Mn Mn2 4 0.4254 0.6790 0.3320 1
Si Si3 4 0.2567 0.6820 0.5885 1
O O4 4 0.0910 0.6953 0.1802 1
O O5 4 0.2370 0.1170 0.0748 1
O O6 4 0.2392 0.6755 0.9567 1
O O7 4 0.4779 0.2137 0.8368 1
] | 2.919 | 0.045 | 0.5417 | 0.0501 |
MP | Li3BiS3 | data_[Li24Bi8S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [11.0459]
_cell_length_b [11.2056]
_cell_length_c [12.3126]
_cell_angle_alpha [66.2981]
_cell_angle_beta [71.2341]
_cell_angle_gamma [88.0129]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3BiS3]
_chemical_formula_sum '[Li24 Bi8 S24]'
_cell_volume [1313.3749]
_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 2 0.0722 0.3371 0.4483 1
Li Li1 2 0.0901 0.4969 0.0753 1
Li Li2 2 0.1028 0.9186 0.5005 1
Li Li3 2 0.1588 0.6264 0.6512 1
Li Li4 2 0.2799 0.4514 0.2165 1
Li Li5 2 0.3165 0.1476 0.4087 1
Li Li6 2 0.3178 0.5438 0.8304 1
Li Li7 2 0.3402 0.8920 0.3354 1
Li Li8 2 0.4227 0.5736 0.3779 1
Li Li9 2 0.4730 0.2625 0.0640 1
Li Li10 2 0.4851 0.7480 0.5393 1
Li Li11 2 0.4885 0.1336 0.8920 1
Bi Bi12 2 0.1560 0.1688 0.1432 1
Bi Bi13 2 0.1703 0.7487 0.2029 1
Bi Bi14 2 0.2479 0.3037 0.6858 1
Bi Bi15 2 0.2794 0.8617 0.7659 1
S S16 2 0.0477 0.5254 0.2684 1
S S17 2 0.1105 0.6572 0.8598 1
S S18 2 0.1159 0.1496 0.3641 1
S S19 2 0.1450 0.7472 0.4170 1
S S20 2 0.2877 0.3424 0.4592 1
S S21 2 0.2891 0.3893 0.0423 1
S S22 2 0.3063 0.9142 0.5388 1
S S23 2 0.3590 0.5237 0.6321 1
S S24 2 0.3603 0.0426 0.1173 1
S S25 2 0.3886 0.6636 0.1582 1
S S26 2 0.4419 0.1751 0.6990 1
S S27 2 0.4731 0.7338 0.7615 1
] | 2.155 | 0.075 | 0.4718 | 0.0745 |
MP | VCu13Sn(AsS8)2 | data_[V4Cu52Sn4As8S64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cu 1.9000 1.3500 0.8200
Sn 1.9600 1.4500 0.8300
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [15.1320]
_cell_length_b [15.1279]
_cell_length_c [10.7093]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0044]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [VCu13Sn(AsS8)2]
_chemical_formula_sum '[V4 Cu52 Sn4 As8 S64]'
_cell_volume [2451.5296]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.2500 0.2497 0.5000 1
Cu Cu1 4 0.0003 0.2502 0.7479 1
Cu Cu2 4 0.1218 0.3776 0.5004 1
Cu Cu3 4 0.1218 0.1219 0.5001 1
Cu Cu4 4 0.1249 0.1245 0.0009 1
Cu Cu5 4 0.2501 0.0009 0.2510 1
Cu Cu6 4 0.2501 0.2496 0.2443 1
Cu Cu7 4 0.2506 0.2499 0.7557 1
Cu Cu8 4 0.2509 0.4996 0.2516 1
Cu Cu9 4 0.3755 0.3751 0.9991 1
Cu Cu10 4 0.3775 0.1219 0.4996 1
Cu Cu11 4 0.3781 0.3782 0.4999 1
Cu Cu12 4 0.4990 0.2509 0.7495 1
Cu Cu13 4 0.4994 0.0010 0.2498 1
Sn Sn14 4 0.1250 0.3751 0.0003 1
As As15 4 0.3750 0.1250 0.9996 1
As As16 4 0.4999 0.4996 0.2500 1
S S17 4 0.0025 0.1254 0.1286 1
S S18 4 0.1222 0.2430 0.8694 1
S S19 4 0.1251 0.0016 0.8715 1
S S20 4 0.1257 0.4954 0.3650 1
S S21 4 0.1295 0.2496 0.3793 1
S S22 4 0.2499 0.1292 0.6201 1
S S23 4 0.2499 0.3706 0.6207 1
S S24 4 0.2503 0.1221 0.1232 1
S S25 4 0.2572 0.3775 0.1297 1
S S26 4 0.3708 0.2497 0.3799 1
S S27 4 0.3741 0.0024 0.8730 1
S S28 4 0.3751 0.4971 0.8719 1
S S29 4 0.3777 0.2497 0.8777 1
S S30 4 0.4950 0.1260 0.6341 1
S S31 4 0.4972 0.1257 0.1282 1
S S32 4 0.4981 0.3755 0.1281 1
] | 0.056 | 0.0 | 0.0412 | 0.0 |
MP | KTlF4 | data_[K6Tl6F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Tl 1.6200 1.9000 1.3325
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P3_1]
_cell_length_a [8.2167]
_cell_length_b [8.2167]
_cell_length_c [10.3870]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [144]
_chemical_formula_structural [KTlF4]
_chemical_formula_sum '[K6 Tl6 F24]'
_cell_volume [607.3115]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 3 0.1700 0.6897 0.3729 1
K K1 3 0.4840 0.3154 0.0178 1
Tl Tl2 3 0.1789 0.1775 0.3603 1
Tl Tl3 3 0.3625 0.0065 0.6963 1
F F4 3 0.0577 0.3210 0.2471 1
F F5 3 0.1139 0.0517 0.7002 1
F F6 3 0.1201 0.6515 0.1226 1
F F7 3 0.1937 0.7224 0.6336 1
F F8 3 0.2034 0.0158 0.1815 1
F F9 3 0.3283 0.0624 0.4738 1
F F10 3 0.4702 0.3502 0.2680 1
F F11 3 0.4913 0.2913 0.7615 1
] | 2.323 | 0.0 | 0.4887 | 0.0 |
MP | Sr3Sc2Cu2S2O5 | data_[Sr6Sc4Cu4S4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sc 1.3600 1.6000 0.8850
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.0963]
_cell_length_b [4.0963]
_cell_length_c [26.1584]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Sr3Sc2Cu2S2O5]
_chemical_formula_sum '[Sr6 Sc4 Cu4 S4 O10]'
_cell_volume [438.9292]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.3551 1
Sr Sr1 2 0.0000 0.0000 0.5000 1
Sc Sc2 4 0.0000 0.0000 0.0763 1
Cu Cu3 4 0.0000 0.5000 0.2500 1
S S4 4 0.0000 0.0000 0.1992 1
O O5 8 0.0000 0.5000 0.0867 1
O O6 2 0.0000 0.0000 0.0000 1
] | 1.285 | 0.032 | 0.3624 | 0.0383 |
MP | Li4Cr3(CoO4)3 | data_[Li4Cr3Co3O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.8453]
_cell_length_b [5.9226]
_cell_length_c [6.5932]
_cell_angle_alpha [75.8812]
_cell_angle_beta [77.0829]
_cell_angle_gamma [89.6158]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li4Cr3(CoO4)3]
_chemical_formula_sum '[Li4 Cr3 Co3 O12]'
_cell_volume [215.4767]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.1756 0.1561 0.3420 1
Li Li1 1 0.0000 0.5000 0.0000 1
Li Li2 1 0.5000 0.5000 0.0000 1
Cr Cr3 2 0.3348 0.3322 0.6639 1
Cr Cr4 1 0.0000 0.0000 0.0000 1
Co Co5 2 0.1646 0.6667 0.3364 1
Co Co6 1 0.5000 0.0000 0.0000 1
O O7 2 0.0686 0.1100 0.6756 1
O O8 2 0.0753 0.5589 0.6461 1
O O9 2 0.2389 0.7543 0.0321 1
O O10 2 0.2474 0.2404 0.9882 1
O O11 2 0.4012 0.4454 0.3443 1
O O12 2 0.4051 0.8913 0.3133 1
] | 0.837 | 0.046 | 0.2836 | 0.0509 |
MP | Cu3P4S4I3 | data_[Cu18P24S24I18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P6_3cm]
_cell_length_a [19.4457]
_cell_length_b [19.4457]
_cell_length_c [6.8923]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [185]
_chemical_formula_structural [Cu3P4S4I3]
_chemical_formula_sum '[Cu18 P24 S24 I18]'
_cell_volume [2257.0592]
_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
[
Cu Cu0 12 0.2037 0.5362 0.4876 1
Cu Cu1 6 0.0000 0.1282 0.8096 1
P P2 12 0.0917 0.4272 0.5690 1
P P3 6 0.0000 0.2370 0.7182 1
P P4 6 0.0000 0.3999 0.8104 1
S S5 12 0.1023 0.3236 0.5667 1
S S6 6 0.0000 0.3074 0.9579 1
S S7 6 0.0000 0.4104 0.3699 1
I I8 12 0.2029 0.5370 0.0994 1
I I9 6 0.0000 0.1291 0.1940 1
] | 1.626 | 0.0 | 0.4105 | 0.0 |
MP | RbTiZnOF5 | data_[Rb4Ti4Zn4O4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ti 1.5400 1.4000 0.8517
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.2919]
_cell_length_b [7.3242]
_cell_length_c [10.6650]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [RbTiZnOF5]
_chemical_formula_sum '[Rb4 Ti4 Zn4 O4 F20]'
_cell_volume [569.5897]
_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 0.2500 0.3754 1
Ti Ti1 4 0.2500 0.2500 0.7500 1
Zn Zn2 4 0.0000 0.0000 0.0000 1
O O3 4 0.0000 0.2500 0.7157 1
F F4 16 0.2163 0.0588 0.8765 1
F F5 4 0.0000 0.2500 0.0751 1
] | 3.171 | 0.001 | 0.5614 | 0.0024 |
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