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 | CaSiN2 | data_[Ca8Si8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [5.4431]
_cell_length_b [11.0463]
_cell_length_c [6.8426]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [CaSiN2]
_chemical_formula_sum '[Ca8 Si8 N16]'
_cell_volume [411.4168]
_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 0.1759 0.4276 1
Si Si1 8 0.0000 0.0617 0.8575 1
N N2 8 0.0000 0.0974 0.1101 1
N N3 8 0.2500 0.1308 0.7500 1
] | 2.195 | 0.051 | 0.4759 | 0.0552 |
MP | Sr5Mo2N7 | data_[Sr10Mo4N14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mo 2.1600 1.4500 0.7750
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4965]
_cell_length_b [9.3321]
_cell_length_c [9.3796]
_cell_angle_alpha [64.7870]
_cell_angle_beta [83.3155]
_cell_angle_gamma [89.3085]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sr5Mo2N7]
_chemical_formula_sum '[Sr10 Mo4 N14]'
_cell_volume [510.5289]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.1032 0.1542 0.7621 1
Sr Sr1 2 0.1528 0.4094 0.3253 1
Sr Sr2 2 0.2622 0.9871 0.4418 1
Sr Sr3 2 0.2948 0.5833 0.8529 1
Sr Sr4 2 0.4052 0.7914 0.0771 1
Mo Mo5 2 0.1199 0.2151 0.0866 1
Mo Mo6 2 0.4215 0.6439 0.4748 1
N N7 2 0.0347 0.6537 0.0779 1
N N8 2 0.0479 0.8645 0.7157 1
N N9 2 0.1514 0.7019 0.4478 1
N N10 2 0.2316 0.0508 0.0404 1
N N11 2 0.3512 0.3278 0.1000 1
N N12 2 0.4114 0.1907 0.5356 1
N N13 2 0.4674 0.4485 0.6766 1
] | 1.226 | 0.0 | 0.3532 | 0.0 |
MP | VO2F | data_[V2O4F2]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.7668]
_cell_length_b [3.1885]
_cell_length_c [4.2412]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.3742]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [VO2F]
_chemical_formula_sum '[V2 O4 F2]'
_cell_volume [136.4896]
_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 0.4870 0.5000 0.9693 1
O O1 2 0.4143 0.0000 0.0111 1
O O2 2 0.4881 0.5000 0.5880 1
F F3 2 0.1573 0.0000 0.2138 1
] | 2.511 | 0.062 | 0.5066 | 0.0643 |
MP | Na3(PO4)2 | data_[Na12P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.4588]
_cell_length_b [7.0118]
_cell_length_c [13.2725]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.4078]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na3(PO4)2]
_chemical_formula_sum '[Na12 P8 O32]'
_cell_volume [717.4680]
_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 0.0028 0.6227 0.7482 1
Na Na1 4 0.2933 0.6435 0.5615 1
Na Na2 4 0.3342 0.1512 0.2665 1
P P3 4 0.3158 0.1561 0.5153 1
P P4 4 0.3372 0.6646 0.3244 1
O O5 4 0.0278 0.2218 0.5715 1
O O6 4 0.2016 0.1262 0.3760 1
O O7 4 0.2072 0.6178 0.3540 1
O O8 4 0.2423 0.1951 0.0603 1
O O9 4 0.2736 0.6788 0.7282 1
O O10 4 0.3688 0.5328 0.0865 1
O O11 4 0.3993 0.0171 0.7951 1
O O12 4 0.4918 0.2445 0.0434 1
] | 0.142 | 0.197 | 0.0839 | 0.1543 |
MP | KICl2O | data_[K2I2Cl4O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
I 2.6600 1.4000 1.2733
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.8989]
_cell_length_b [7.6111]
_cell_length_c [8.3605]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7297]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KICl2O]
_chemical_formula_sum '[K2 I2 Cl4 O2]'
_cell_volume [305.2199]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.2095 0.7500 0.6003 1
I I1 2 0.0000 0.0000 0.0000 1
Cl Cl2 4 0.2624 0.0032 0.3072 1
O O3 2 0.1599 0.2500 0.9675 1
] | 0.774 | 0.106 | 0.2705 | 0.0971 |
MP | Sn4(PO4)3 | data_[Sn8P6O24]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [9.7122]
_cell_length_b [9.7122]
_cell_length_c [6.9570]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Sn4(PO4)3]
_chemical_formula_sum '[Sn8 P6 O24]'
_cell_volume [568.3148]
_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
[
Sn Sn0 6 0.0201 0.2582 0.2450 1
Sn Sn1 2 0.3333 0.6667 0.9366 1
P P2 6 0.0221 0.6139 0.2561 1
O O3 6 0.0767 0.7309 0.4285 1
O O4 6 0.0841 0.7237 0.0739 1
O O5 6 0.0992 0.5073 0.2524 1
O O6 6 0.1630 0.4896 0.7531 1
] | 0.124 | 0.091 | 0.0758 | 0.0864 |
MP | NaCuH28CS6(N2O7)2 | data_[Na2Cu2H56C2S12N8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [6.7188]
_cell_length_b [15.6441]
_cell_length_c [12.5553]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.8758]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [NaCuH28CS6(N2O7)2]
_chemical_formula_sum '[Na2 Cu2 H56 C2 S12 N8 O28]'
_cell_volume [1155.6068]
_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 0.8014 0.1213 0.5445 1
Cu Cu1 2 0.5015 0.3056 0.0002 1
H H2 2 0.0051 0.0150 0.4027 1
H H3 2 0.0175 0.3087 0.5624 1
H H4 2 0.0768 0.0848 0.9820 1
H H5 2 0.1273 0.3435 0.1435 1
H H6 2 0.1342 0.0829 0.2883 1
H H7 2 0.1373 0.3942 0.5296 1
H H8 2 0.2312 0.2062 0.1270 1
H H9 2 0.2390 0.4399 0.1335 1
H H10 2 0.2524 0.4092 0.2662 1
H H11 2 0.2686 0.0070 0.7779 1
H H12 2 0.3661 0.0441 0.4146 1
H H13 2 0.3939 0.0892 0.2988 1
H H14 2 0.4381 0.0639 0.6249 1
H H15 2 0.4514 0.2215 0.5472 1
H H16 2 0.4761 0.2744 0.4508 1
H H17 2 0.5551 0.0202 0.1179 1
H H18 2 0.6833 0.4646 0.8444 1
H H19 2 0.7062 0.2718 0.7973 1
H H20 2 0.7100 0.0669 0.9737 1
H H21 2 0.8026 0.4852 0.7664 1
H H22 2 0.8340 0.0770 0.8334 1
H H23 2 0.8774 0.3597 0.8459 1
H H24 2 0.8808 0.4032 0.5211 1
H H25 2 0.9086 0.3433 0.4167 1
H H26 2 0.9540 0.2677 0.9307 1
H H27 2 0.9561 0.2706 0.7955 1
H H28 2 0.9960 0.2081 0.1283 1
H H29 2 0.9992 0.4374 0.1453 1
C C30 2 0.9358 0.0434 0.9202 1
S S31 2 0.2773 0.1875 0.7325 1
S S32 2 0.3964 0.4222 0.8894 1
S S33 2 0.4325 0.1766 0.9179 1
S S34 2 0.4944 0.4760 0.5088 1
S S35 2 0.6793 0.3090 0.2013 1
S S36 2 0.7342 0.1828 0.2557 1
N N37 2 0.1536 0.4076 0.1717 1
N N38 2 0.2903 0.0520 0.3208 1
N N39 2 0.8746 0.2922 0.8427 1
N N40 2 0.9867 0.3619 0.5071 1
O O41 2 0.0515 0.2303 0.6877 1
O O42 2 0.0841 0.2364 0.0937 1
O O43 2 0.2385 0.0984 0.6821 1
O O44 2 0.3714 0.4773 0.5803 1
O O45 2 0.4200 0.2366 0.6936 1
O O46 2 0.4347 0.3982 0.4307 1
O O47 2 0.4899 0.2158 0.4813 1
O O48 2 0.5083 0.1390 0.2072 1
O O49 2 0.5302 0.0393 0.5902 1
O O50 2 0.7453 0.4799 0.5922 1
O O51 2 0.7973 0.0169 0.9722 1
O O52 2 0.8341 0.4697 0.8491 1
O O53 2 0.8600 0.1824 0.3895 1
O O54 2 0.8670 0.1411 0.2026 1
] | 3.346 | 0.119 | 0.5743 | 0.106 |
MP | Na3SO4F | data_[Na3S1O4F1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-43m]
_cell_length_a [4.9408]
_cell_length_b [4.9408]
_cell_length_c [4.9408]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [215]
_chemical_formula_structural [Na3SO4F]
_chemical_formula_sum '[Na3 S1 O4 F1]'
_cell_volume [120.6109]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 3 0.0000 0.0000 0.5000 1
S S1 1 0.5000 0.5000 0.5000 1
O O2 4 0.3245 0.3245 0.3245 1
F F3 1 0.0000 0.0000 0.0000 1
] | 5.12 | 0.02 | 0.6791 | 0.0264 |
MP | BaY3Cl11 | data_[Ba2Y6Cl22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [10.3100]
_cell_length_b [5.3391]
_cell_length_c [19.2792]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [BaY3Cl11]
_chemical_formula_sum '[Ba2 Y6 Cl22]'
_cell_volume [1061.2347]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.2500 0.0000 0.9858 1
Y Y1 4 0.0006 0.0000 0.2358 1
Y Y2 2 0.0000 0.0000 0.5000 1
Cl Cl3 4 0.0038 0.5000 0.2392 1
Cl Cl4 4 0.0372 0.0000 0.1008 1
Cl Cl5 4 0.0692 0.0000 0.6318 1
Cl Cl6 2 0.0000 0.5000 0.5000 1
Cl Cl7 2 0.2500 0.0000 0.2678 1
Cl Cl8 2 0.2500 0.0000 0.4642 1
Cl Cl9 2 0.2500 0.0000 0.7967 1
Cl Cl10 2 0.2500 0.5000 0.9310 1
] | 3.832 | 0.072 | 0.6072 | 0.0722 |
MP | H4N2O3 | data_[H8N4O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-42_1m]
_cell_length_a [5.7661]
_cell_length_b [5.7661]
_cell_length_c [4.9364]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [113]
_chemical_formula_structural [H4N2O3]
_chemical_formula_sum '[H8 N4 O6]'
_cell_volume [164.1273]
_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 8 0.0190 0.8552 0.3787 1
N N1 2 0.0000 0.0000 0.5000 1
N N2 2 0.0000 0.5000 0.9782 1
O O3 4 0.1358 0.6358 0.1067 1
O O4 2 0.0000 0.5000 0.7231 1
] | 3.071 | 0.223 | 0.5538 | 0.1689 |
MP | Dy29Y3O48 | data_[Dy29Y3O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Y 1.2200 1.8000 1.0400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.2438]
_cell_length_b [9.2448]
_cell_length_c [15.0942]
_cell_angle_alpha [90.0076]
_cell_angle_beta [90.0013]
_cell_angle_gamma [109.4714]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Dy29Y3O48]
_chemical_formula_sum '[Dy29 Y3 O48]'
_cell_volume [1216.1319]
_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 0.5001 0.0000 1
Dy Dy1 1 0.0163 0.4835 0.2664 1
Dy Dy2 1 0.1086 0.8914 0.6414 1
Dy Dy3 1 0.1415 0.8587 0.1087 1
Dy Dy4 1 0.1578 0.9079 0.3750 1
Dy Dy5 1 0.1579 0.9078 0.8749 1
Dy Dy6 1 0.2338 0.2664 0.9836 1
Dy Dy7 1 0.2499 0.2499 0.2500 1
Dy Dy8 1 0.2501 0.2501 0.7500 1
Dy Dy9 1 0.2664 0.2335 0.5164 1
Dy Dy10 1 0.3421 0.5921 0.6251 1
Dy Dy11 1 0.3423 0.5923 0.1250 1
Y Y12 1 0.3586 0.6414 0.3914 1
Dy Dy13 1 0.3915 0.6086 0.8586 1
Dy Dy14 1 0.4837 0.0166 0.2336 1
Dy Dy15 1 0.4999 0.9999 0.0000 1
Dy Dy16 1 0.5000 0.0001 0.5000 1
Dy Dy17 1 0.5163 0.9835 0.7663 1
Dy Dy18 1 0.6085 0.3914 0.1414 1
Dy Dy19 1 0.6414 0.3586 0.6086 1
Dy Dy20 1 0.6577 0.4079 0.8749 1
Dy Dy21 1 0.6579 0.4077 0.3750 1
Dy Dy22 1 0.7337 0.7664 0.4836 1
Dy Dy23 1 0.7499 0.7499 0.7499 1
Dy Dy24 1 0.7502 0.7500 0.2500 1
Dy Dy25 1 0.7663 0.7335 0.0164 1
Dy Dy26 1 0.8421 0.0920 0.1251 1
Dy Dy27 1 0.8422 0.0922 0.6249 1
Y Y28 1 0.8586 0.1412 0.8913 1
Dy Dy29 1 0.8914 0.1086 0.3586 1
Dy Dy30 1 0.9836 0.5165 0.7335 1
Dy Dy31 1 0.9999 0.4999 0.5000 1
O O32 1 0.0004 0.2398 0.2288 1
O O33 1 0.0101 0.7499 0.9788 1
O O34 1 0.0931 0.6044 0.1356 1
O O35 1 0.0937 0.1248 0.8640 1
O O36 1 0.0990 0.1414 0.6303 1
O O37 1 0.1082 0.6511 0.3803 1
O O38 1 0.1253 0.6567 0.6141 1
O O39 1 0.1460 0.1571 0.3854 1
O O40 1 0.2131 0.4838 0.7556 1
O O41 1 0.2232 0.9951 0.2343 1
O O42 1 0.2333 0.4625 0.4947 1
O O43 1 0.2449 0.9731 0.5157 1
O O44 1 0.2555 0.5268 0.9844 1
O O45 1 0.2663 0.0370 0.0056 1
O O46 1 0.2766 0.5048 0.2656 1
O O47 1 0.2869 0.0162 0.7443 1
O O48 1 0.3540 0.3428 0.1147 1
O O49 1 0.3747 0.8433 0.8859 1
O O50 1 0.3915 0.8490 0.1197 1
O O51 1 0.4011 0.3586 0.8696 1
O O52 1 0.4067 0.3753 0.6359 1
O O53 1 0.4073 0.8967 0.3646 1
O O54 1 0.4900 0.7507 0.5214 1
O O55 1 0.4994 0.2602 0.2712 1
O O56 1 0.5005 0.7398 0.7288 1
O O57 1 0.5102 0.2495 0.4788 1
O O58 1 0.5929 0.1041 0.6354 1
O O59 1 0.5937 0.6248 0.3641 1
O O60 1 0.5990 0.6415 0.1304 1
O O61 1 0.6082 0.1510 0.8803 1
O O62 1 0.6253 0.1567 0.1141 1
O O63 1 0.6460 0.6572 0.8853 1
O O64 1 0.7131 0.9838 0.2556 1
O O65 1 0.7232 0.4951 0.7342 1
O O66 1 0.7332 0.9625 0.9947 1
O O67 1 0.7445 0.4731 0.0156 1
O O68 1 0.7551 0.0268 0.4843 1
O O69 1 0.7662 0.5369 0.5056 1
O O70 1 0.7765 0.0048 0.7655 1
O O71 1 0.7869 0.5161 0.2444 1
O O72 1 0.8541 0.8429 0.6146 1
O O73 1 0.8747 0.3433 0.3859 1
O O74 1 0.8914 0.3490 0.6197 1
O O75 1 0.9011 0.8586 0.3697 1
O O76 1 0.9067 0.8752 0.1360 1
O O77 1 0.9071 0.3964 0.8644 1
O O78 1 0.9901 0.2502 0.0214 1
O O79 1 0.9995 0.7602 0.7712 1
] | 4.122 | 0.0 | 0.6251 | 0.0 |
MP | CeNd4Zr3O14 | data_[Ce3Nd12Zr9O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Nd 1.1400 1.8500 1.2765
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.7243]
_cell_length_b [7.7243]
_cell_length_c [18.7251]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CeNd4Zr3O14]
_chemical_formula_sum '[Ce3 Nd12 Zr9 O42]'
_cell_volume [967.5478]
_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
[
Ce Ce0 3 0.0000 0.0000 0.0000 1
Nd Nd1 9 0.0000 0.5000 0.0000 1
Nd Nd2 3 -0.0000 -0.0000 0.5000 1
Zr Zr3 9 0.0000 0.5000 0.5000 1
O O4 18 0.0335 0.5168 0.6134 1
O O5 18 0.0555 0.5278 0.8573 1
O O6 6 0.0000 0.0000 0.3763 1
] | 2.231 | 0.015 | 0.4796 | 0.021 |
MP | Sr3(BN2)2 | data_[Sr12B8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
B 2.0400 0.8500 0.4100
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.6760]
_cell_length_b [7.4287]
_cell_length_c [7.6814]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4640]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sr3(BN2)2]
_chemical_formula_sum '[Sr12 B8 N16]'
_cell_volume [551.9628]
_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 0.1257 0.1096 0.5935 1
Sr Sr1 4 0.0000 0.4279 0.2500 1
B B2 8 0.2286 0.2283 0.1207 1
N N3 8 0.1303 0.2633 0.9615 1
N N4 8 0.1906 0.1873 0.2932 1
] | 2.404 | 0.156 | 0.4966 | 0.1299 |
MP | Cs3Np(Cl2O)2 | data_[Cs12Np4Cl16O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Np 1.3600 1.7500 1.0000
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 [15.6718]
_cell_length_b [7.4462]
_cell_length_c [13.0316]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.1157]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cs3Np(Cl2O)2]
_chemical_formula_sum '[Cs12 Np4 Cl16 O8]'
_cell_volume [1353.5797]
_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 0.1522 0.6864 0.1309 1
Cs Cs1 4 0.0000 0.0874 0.2500 1
Np Np2 4 0.2500 0.2500 0.0000 1
Cl Cl3 8 0.0969 0.1809 0.0473 1
Cl Cl4 8 0.1554 0.4508 0.3707 1
O O5 8 0.1970 0.1108 0.8680 1
] | 0.228 | 0.0 | 0.119 | 0.0 |
MP | Na3MnO3 | data_[Na24Mn8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.0950]
_cell_length_b [11.7051]
_cell_length_c [11.6739]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8316]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na3MnO3]
_chemical_formula_sum '[Na24 Mn8 O24]'
_cell_volume [832.7542]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0271 0.1732 0.7521 1
Na Na1 4 0.1301 0.0438 0.3750 1
Na Na2 4 0.2093 0.7059 0.9671 1
Na Na3 4 0.2706 0.2083 0.0378 1
Na Na4 4 0.3707 0.5406 0.6242 1
Na Na5 4 0.3824 0.6918 0.2413 1
Mn Mn6 4 0.1248 0.5518 0.4071 1
Mn Mn7 4 0.4068 0.0544 0.6006 1
O O8 4 0.0062 0.1376 0.2081 1
O O9 4 0.0092 0.1004 0.9313 1
O O10 4 0.1229 0.1088 0.5745 1
O O11 4 0.3727 0.6138 0.8031 1
O O12 4 0.4036 0.6150 0.4247 1
O O13 4 0.4719 0.6016 0.0737 1
] | 0.611 | 0.092 | 0.2334 | 0.0871 |
MP | Cd3Fe2(GeO4)3 | data_[Cd24Fe16Ge24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Fe 1.8300 1.4000 0.8525
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.5025]
_cell_length_b [12.5025]
_cell_length_c [12.5025]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Cd3Fe2(GeO4)3]
_chemical_formula_sum '[Cd24 Fe16 Ge24 O96]'
_cell_volume [1954.2849]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 24 0.0000 0.2500 0.1250 1
Fe Fe1 16 0.0000 0.0000 0.0000 1
Ge Ge2 24 0.0000 0.2500 0.3750 1
O O3 96 0.0322 0.0480 0.6524 1
] | 1.903 | 0.0 | 0.4442 | 0.0 |
MP | LiFeP3(H7O8)2 | data_[Li2Fe2P6H28O32]
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 [P1]
_cell_length_a [7.5074]
_cell_length_b [9.0170]
_cell_length_c [10.9016]
_cell_angle_alpha [72.0592]
_cell_angle_beta [79.8931]
_cell_angle_gamma [71.1265]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiFeP3(H7O8)2]
_chemical_formula_sum '[Li2 Fe2 P6 H28 O32]'
_cell_volume [661.9792]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.4093 0.6376 0.6099 1
Li Li1 1 0.9902 0.5131 0.5084 1
Fe Fe2 1 0.5831 0.3718 0.4043 1
Fe Fe3 1 0.9997 0.0010 0.9999 1
P P4 1 0.0403 0.5297 0.7871 1
P P5 1 0.1550 0.1333 0.2002 1
P P6 1 0.2953 0.2283 0.9272 1
P P7 1 0.7057 0.7736 0.0703 1
P P8 1 0.8471 0.8678 0.7977 1
P P9 1 0.9550 0.4678 0.2125 1
H H10 1 0.0482 0.8237 0.3165 1
H H11 1 0.0908 0.6598 0.2801 1
H H12 1 0.1973 0.6745 0.0687 1
H H13 1 0.2210 0.9479 0.4740 1
H H14 1 0.2607 0.9313 0.6127 1
H H15 1 0.2843 0.2685 0.3915 1
H H16 1 0.2990 0.0792 0.7489 1
H H17 1 0.3006 0.6484 0.3787 1
H H18 1 0.3230 0.2267 0.5371 1
H H19 1 0.3397 0.7751 0.0589 1
H H20 1 0.3771 0.6871 0.8609 1
H H21 1 0.4155 0.3998 0.1857 1
H H22 1 0.4835 0.6874 0.2975 1
H H23 1 0.4929 0.9985 0.6776 1
H H24 1 0.5070 0.0031 0.3221 1
H H25 1 0.5136 0.3111 0.6863 1
H H26 1 0.5854 0.5978 0.8160 1
H H27 1 0.6271 0.3138 0.1399 1
H H28 1 0.6589 0.2261 0.9420 1
H H29 1 0.6810 0.7659 0.4662 1
H H30 1 0.7012 0.9243 0.2501 1
H H31 1 0.7061 0.3460 0.6227 1
H H32 1 0.7191 0.7263 0.6094 1
H H33 1 0.7322 0.0658 0.3877 1
H H34 1 0.7738 0.0563 0.5272 1
H H35 1 0.8012 0.3268 0.9320 1
H H36 1 0.9103 0.3399 0.7215 1
H H37 1 0.9553 0.1755 0.6856 1
O O38 1 0.0134 0.6991 0.8201 1
O O39 1 0.0758 0.0089 0.1821 1
O O40 1 0.0760 0.7049 0.3546 1
O O41 1 0.1406 0.5077 0.1954 1
O O42 1 0.1490 0.5277 0.6586 1
O O43 1 0.1683 0.4148 0.9061 1
O O44 1 0.1866 0.1318 0.8945 1
O O45 1 0.2320 0.8706 0.5606 1
O O46 1 0.2373 0.7704 0.0134 1
O O47 1 0.2479 0.1012 0.3209 1
O O48 1 0.3103 0.1774 0.0812 1
O O49 1 0.3112 0.3159 0.4539 1
O O50 1 0.3587 0.0590 0.6648 1
O O51 1 0.4415 0.6198 0.3815 1
O O52 1 0.4538 0.6368 0.7936 1
O O53 1 0.4895 0.2177 0.8618 1
O O54 1 0.5111 0.7841 0.1358 1
O O55 1 0.5472 0.3634 0.2073 1
O O56 1 0.5702 0.3722 0.6058 1
O O57 1 0.6427 0.9479 0.3333 1
O O58 1 0.6907 0.8238 0.9173 1
O O59 1 0.7081 0.6740 0.5456 1
O O60 1 0.7521 0.9060 0.6770 1
O O61 1 0.7601 0.1301 0.4383 1
O O62 1 0.7602 0.2310 0.9886 1
O O63 1 0.8142 0.8682 0.1053 1
O O64 1 0.8315 0.5860 0.0929 1
O O65 1 0.8394 0.4657 0.3400 1
O O66 1 0.8544 0.4887 0.8120 1
O O67 1 0.9271 0.9901 0.8190 1
O O68 1 0.9281 0.2941 0.6469 1
O O69 1 0.9845 0.3005 0.1768 1
] | 3.933 | 0.037 | 0.6136 | 0.0429 |
MP | LiTb(SO4)2 | data_[Li2Tb2S4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Tb 1.1000 1.7500 0.9815
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-4n2]
_cell_length_a [7.5893]
_cell_length_b [7.5893]
_cell_length_c [5.9507]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [118]
_chemical_formula_structural [LiTb(SO4)2]
_chemical_formula_sum '[Li2 Tb2 S4 O16]'
_cell_volume [342.7418]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.5000 0.7500 1
Tb Tb1 2 0.0000 0.5000 0.2500 1
S S2 4 0.2230 0.2770 0.7500 1
O O3 8 0.0883 0.3155 0.5686 1
O O4 8 0.0964 0.7916 0.1573 1
] | 5.618 | 0.154 | 0.7024 | 0.1286 |
MP | Li2VF6 | data_[Li16V8F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.8739]
_cell_length_b [9.9616]
_cell_length_c [11.3016]
_cell_angle_alpha [115.9205]
_cell_angle_beta [115.7556]
_cell_angle_gamma [90.1412]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2VF6]
_chemical_formula_sum '[Li16 V8 F48]'
_cell_volume [874.6958]
_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 1 0.1263 0.8750 0.7527 1
Li Li1 1 0.1902 0.6807 0.3639 1
Li Li2 1 0.2950 0.8077 0.1271 1
Li Li3 1 0.2979 0.3128 0.1169 1
Li Li4 1 0.3219 0.3014 0.6274 1
Li Li5 1 0.3772 0.6404 0.7630 1
Li Li6 1 0.3828 0.1544 0.2956 1
Li Li7 1 0.6321 0.8887 0.2465 1
Li Li8 1 0.6363 0.3657 0.2461 1
Li Li9 1 0.6778 0.1885 0.8700 1
Li Li10 1 0.6816 0.7007 0.3885 1
Li Li11 1 0.8111 0.3110 0.6249 1
Li Li12 1 0.8539 0.6151 0.1986 1
Li Li13 1 0.8717 0.6423 0.7483 1
Li Li14 1 0.8794 0.1256 0.2525 1
Li Li15 1 0.8990 0.1222 0.7631 1
V V16 1 0.0000 0.5012 0.0005 1
V V17 1 0.0031 0.9971 0.4995 1
V V18 1 0.0047 0.0027 0.0070 1
V V19 1 0.0048 0.4990 0.4977 1
V V20 1 0.4894 0.4938 0.9935 1
V V21 1 0.4972 0.5033 0.5004 1
V V22 1 0.5004 0.0000 0.5024 1
V V23 1 0.5024 0.0029 0.9984 1
F F24 1 0.0046 0.3268 0.3421 1
F F25 1 0.0078 0.5007 0.1732 1
F F26 1 0.0235 0.8150 0.3574 1
F F27 1 0.0236 0.0113 0.8453 1
F F28 1 0.1269 0.6302 0.4907 1
F F29 1 0.1291 0.1315 0.5016 1
F F30 1 0.1321 0.3703 0.9923 1
F F31 1 0.1361 0.8688 0.9983 1
F F32 1 0.1580 0.9791 0.6559 1
F F33 1 0.1723 0.6707 0.1435 1
F F34 1 0.1868 0.4756 0.6372 1
F F35 1 0.1909 0.1680 0.1465 1
F F36 1 0.3268 0.8343 0.8391 1
F F37 1 0.3292 0.5230 0.3554 1
F F38 1 0.3302 0.9951 0.3308 1
F F39 1 0.3427 0.3204 0.8373 1
F F40 1 0.3654 0.6306 0.0083 1
F F41 1 0.3757 0.1369 0.0137 1
F F42 1 0.3791 0.8578 0.4953 1
F F43 1 0.3810 0.3425 0.4903 1
F F44 1 0.4676 0.6523 0.6495 1
F F45 1 0.4683 0.9701 0.1476 1
F F46 1 0.4709 0.1667 0.6455 1
F F47 1 0.4783 0.4561 0.1440 1
F F48 1 0.5031 0.5250 0.8455 1
F F49 1 0.5099 0.3365 0.3301 1
F F50 1 0.5353 0.0442 0.8678 1
F F51 1 0.5416 0.8381 0.3536 1
F F52 1 0.6166 0.1379 0.4890 1
F F53 1 0.6229 0.8687 0.0065 1
F F54 1 0.6336 0.6429 0.5067 1
F F55 1 0.6502 0.3920 0.0123 1
F F56 1 0.6596 0.6759 0.1704 1
F F57 1 0.6775 0.4741 0.6303 1
F F58 1 0.6788 0.1702 0.1635 1
F F59 1 0.6838 0.0161 0.6667 1
F F60 1 0.8207 0.5291 0.3534 1
F F61 1 0.8317 0.0121 0.3372 1
F F62 1 0.8358 0.3137 0.8508 1
F F63 1 0.8418 0.8287 0.8624 1
F F64 1 0.8593 0.6146 0.0128 1
F F65 1 0.8595 0.8675 0.4920 1
F F66 1 0.8717 0.3790 0.5087 1
F F67 1 0.8752 0.1347 0.9948 1
F F68 1 0.9536 0.1625 0.6362 1
F F69 1 0.9806 0.5153 0.8314 1
F F70 1 0.9848 0.0019 0.1608 1
F F71 1 0.9931 0.6712 0.6588 1
] | 1.732 | 0.027 | 0.4239 | 0.0335 |
MP | SrMgHg2 | data_[Sr2Mg2Hg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mg 1.3100 1.5000 0.8600
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [12.9438]
_cell_length_b [13.4756]
_cell_length_c [18.3213]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [SrMgHg2]
_chemical_formula_sum '[Sr2 Mg2 Hg4]'
_cell_volume [3195.7066]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.5000 0.0000 1
Mg Mg1 2 0.0000 0.0000 0.0000 1
Hg Hg2 4 0.0000 0.2327 0.0000 1
] | 0.373 | 1.108 | 0.1684 | 0.4815 |
MP | Li3VS4 | data_[Li3V1S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-43m]
_cell_length_a [5.9554]
_cell_length_b [5.9554]
_cell_length_c [5.9554]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [215]
_chemical_formula_structural [Li3VS4]
_chemical_formula_sum '[Li3 V1 S4]'
_cell_volume [211.2213]
_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 3 0.0000 0.0000 0.5000 1
V V1 1 0.0000 0.0000 0.0000 1
S S2 4 0.2096 0.2096 0.2096 1
] | 1.959 | 0.0 | 0.4506 | 0.0 |
MP | Si6Sb3N11 | data_[Si12Sb6N22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Sb 2.0500 1.4500 0.8300
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4bm]
_cell_length_a [10.1485]
_cell_length_b [10.1485]
_cell_length_c [4.9158]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [100]
_chemical_formula_structural [Si6Sb3N11]
_chemical_formula_sum '[Si12 Sb6 N22]'
_cell_volume [506.2907]
_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
[
Si Si0 8 0.0808 0.7923 0.5319 1
Si Si1 4 0.1165 0.6165 0.0508 1
Sb Sb2 4 0.1896 0.3104 0.9564 1
Sb Sb3 2 0.0000 0.0000 0.9721 1
N N4 8 0.0758 0.7689 0.1889 1
N N5 8 0.0762 0.1769 0.6617 1
N N6 4 0.1628 0.6628 0.7102 1
N N7 2 0.0000 0.5000 0.0315 1
] | 1.367 | 0.238 | 0.3747 | 0.177 |
MP | NaMg4(AsO4)3 | data_[Na4Mg16As12O48]
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
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [6.9060]
_cell_length_b [6.9060]
_cell_length_c [19.5068]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [NaMg4(AsO4)3]
_chemical_formula_sum '[Na4 Mg16 As12 O48]'
_cell_volume [930.3466]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.5000 1
Mg Mg1 8 0.0000 0.0000 0.2300 1
Mg Mg2 8 0.2431 0.7500 0.1250 1
As As3 8 0.1562 0.2500 0.6250 1
As As4 4 0.0000 0.0000 0.0000 1
O O5 16 0.0082 0.7033 0.5596 1
O O6 16 0.0453 0.7227 0.4015 1
O O7 16 0.0594 0.7077 0.2060 1
] | 3.198 | 0.0 | 0.5635 | 0.0 |
MP | FeH8SO8 | data_[Fe4H32S4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.0896]
_cell_length_b [13.7466]
_cell_length_c [9.9470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.7564]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [FeH8SO8]
_chemical_formula_sum '[Fe4 H32 S4 O32]'
_cell_volume [667.1325]
_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
[
Fe Fe0 4 0.1576 0.1027 0.2201 1
H H1 4 0.0597 0.7435 0.7241 1
H H2 4 0.1203 0.0762 0.4824 1
H H3 4 0.1238 0.5158 0.1747 1
H H4 4 0.1407 0.1944 0.7410 1
H H5 4 0.3251 0.6761 0.0447 1
H H6 4 0.3453 0.0928 0.0227 1
H H7 4 0.3659 0.5974 0.9419 1
H H8 4 0.4344 0.1946 0.1175 1
S S9 4 0.3785 0.6103 0.6790 1
O O10 4 0.0040 0.0707 0.3596 1
O O11 4 0.0306 0.2472 0.2210 1
O O12 4 0.2538 0.5781 0.5038 1
O O13 4 0.2633 0.5501 0.7495 1
O O14 4 0.2980 0.1424 0.0721 1
O O15 4 0.3171 0.0943 0.7179 1
O O16 4 0.3230 0.7140 0.6877 1
O O17 4 0.4399 0.6224 0.0555 1
] | 4.018 | 0.021 | 0.6189 | 0.0275 |
MP | LiSbPHO5 | data_[Li2Sb2P2H2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sb 2.0500 1.4500 0.8300
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3008]
_cell_length_b [5.8425]
_cell_length_c [7.9575]
_cell_angle_alpha [106.0517]
_cell_angle_beta [107.5136]
_cell_angle_gamma [97.6861]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiSbPHO5]
_chemical_formula_sum '[Li2 Sb2 P2 H2 O10]'
_cell_volume [219.4384]
_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 0.2628 0.5971 0.1809 1
Sb Sb1 1 0.0000 0.0000 0.0000 1
Sb Sb2 1 0.0000 0.0000 0.5000 1
P P3 2 0.3242 0.6238 0.7707 1
H H4 2 0.3877 0.0482 0.3283 1
O O5 2 0.0969 0.6226 0.8587 1
O O6 2 0.2048 0.9306 0.2767 1
O O7 2 0.2900 0.7856 0.6438 1
O O8 2 0.3281 0.3585 0.6625 1
O O9 2 0.3906 0.2759 0.0684 1
] | 2.556 | 0.076 | 0.5107 | 0.0752 |
MP | BiC3O10 | data_[Bi4C12O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.2615]
_cell_length_b [9.5471]
_cell_length_c [11.2582]
_cell_angle_alpha [103.9541]
_cell_angle_beta [101.9367]
_cell_angle_gamma [105.9100]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BiC3O10]
_chemical_formula_sum '[Bi4 C12 O40]'
_cell_volume [888.4592]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 1 0.1008 0.9055 0.3456 1
Bi Bi1 1 0.3298 0.7689 0.8645 1
Bi Bi2 1 0.6511 0.2341 0.1284 1
Bi Bi3 1 0.9002 0.1014 0.6577 1
C C4 1 0.0655 0.4479 0.6976 1
C C5 1 0.0851 0.9300 0.8037 1
C C6 1 0.1440 0.9127 0.6830 1
C C7 1 0.1930 0.3963 0.7698 1
C C8 1 0.2138 0.7656 0.1061 1
C C9 1 0.3407 0.9288 0.1602 1
C C10 1 0.6613 0.0717 0.8445 1
C C11 1 0.7815 0.2378 0.8951 1
C C12 1 0.8094 0.6104 0.2331 1
C C13 1 0.8497 0.0943 0.3205 1
C C14 1 0.9103 0.0767 0.1994 1
C C15 1 0.9348 0.5570 0.3066 1
O O16 1 0.0197 0.0209 0.1962 1
O O17 1 0.0611 0.6605 0.3812 1
O O18 1 0.0696 0.9470 0.5916 1
O O19 1 0.0967 0.5910 0.7159 1
O O20 1 0.1166 0.7312 0.1678 1
O O21 1 0.1467 0.8836 0.8913 1
O O22 1 0.1544 0.2530 0.7598 1
O O23 1 0.2147 0.6721 0.0054 1
O O24 1 0.2595 0.8677 0.6847 1
O O25 1 0.2774 0.3696 0.1276 1
O O26 1 0.3260 0.4942 0.8287 1
O O27 1 0.3343 0.2369 0.5456 1
O O28 1 0.3388 0.5384 0.5131 1
O O29 1 0.3398 0.0153 0.2635 1
O O30 1 0.3669 0.4050 0.2418 1
O O31 1 0.4116 0.2415 0.0307 1
O O32 1 0.4254 0.6143 0.6225 1
O O33 1 0.4361 0.9577 0.0947 1
O O34 1 0.4368 0.2679 0.6467 1
O O35 1 0.4419 0.9497 0.5023 1
O O36 1 0.4518 0.3192 0.2621 1
O O37 1 0.5579 0.0496 0.5006 1
O O38 1 0.5634 0.7356 0.3564 1
O O39 1 0.5706 0.0396 0.9136 1
O O40 1 0.6550 0.7452 0.9884 1
O O41 1 0.6606 0.9847 0.7414 1
O O42 1 0.6674 0.7595 0.4547 1
O O43 1 0.6681 0.5397 0.6635 1
O O44 1 0.6779 0.5129 0.1700 1
O O45 1 0.6987 0.5095 0.5611 1
O O46 1 0.7336 0.1377 0.3185 1
O O47 1 0.7465 0.7038 0.9350 1
O O48 1 0.7765 0.3317 0.9942 1
O O49 1 0.8474 0.7545 0.2461 1
O O50 1 0.8476 0.1185 0.1101 1
O O51 1 0.8775 0.2746 0.8333 1
O O52 1 0.8991 0.4147 0.2891 1
O O53 1 0.9256 0.0604 0.4117 1
O O54 1 0.9403 0.3450 0.6221 1
O O55 1 0.9786 0.9881 0.8103 1
] | 0.404 | 0.696 | 0.1778 | 0.3655 |
MP | Li2(BH)11 | data_[Li8B44H44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Fmm2]
_cell_length_a [8.2378]
_cell_length_b [11.6229]
_cell_length_c [11.1300]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [42]
_chemical_formula_structural [Li2(BH)11]
_chemical_formula_sum '[Li8 B44 H44]'
_cell_volume [1065.6686]
_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 0.4827 1
B B1 16 0.1599 0.0775 0.8901 1
B B2 8 0.0000 0.1266 0.7939 1
B B3 8 0.0000 0.1420 0.9521 1
B B4 8 0.1104 0.0000 0.7578 1
B B5 4 0.0000 0.0000 0.9982 1
H H6 16 0.2010 0.1116 0.4022 1
H H7 8 0.0000 0.2095 0.7297 1
H H8 8 0.0000 0.2275 0.0160 1
H H9 8 0.1987 0.0000 0.6727 1
H H10 4 0.0000 0.0000 0.1062 1
] | 3.895 | 0.098 | 0.6112 | 0.0914 |
MP | Cs2MnBi2S5 | data_[Cs8Mn4Bi8S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mn 1.5500 1.4000 0.6483
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [16.0410]
_cell_length_b [4.1904]
_cell_length_c [18.4721]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cs2MnBi2S5]
_chemical_formula_sum '[Cs8 Mn4 Bi8 S20]'
_cell_volume [1241.6718]
_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 0.0073 0.2500 0.6236 1
Cs Cs1 4 0.0372 0.7500 0.8832 1
Mn Mn2 4 0.2083 0.2500 0.3544 1
Bi Bi3 4 0.2085 0.7500 0.1978 1
Bi Bi4 4 0.2481 0.7500 0.5164 1
S S5 4 0.1086 0.2500 0.2564 1
S S6 4 0.1360 0.7500 0.0612 1
S S7 4 0.1414 0.2500 0.4707 1
S S8 4 0.1828 0.7500 0.6486 1
S S9 4 0.2124 0.2500 0.8438 1
] | 0.86 | 0.0 | 0.2882 | 0.0 |
MP | La7SmMn8O20 | data_[La28Sm4Mn32O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Sm 1.1700 1.8500 1.2290
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [11.5189]
_cell_length_b [11.8684]
_cell_length_c [17.7363]
_cell_angle_alpha [109.5071]
_cell_angle_beta [108.8780]
_cell_angle_gamma [90.0052]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [La7SmMn8O20]
_chemical_formula_sum '[La28 Sm4 Mn32 O80]'
_cell_volume [2146.6664]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 1 0.0450 0.7965 0.1113 1
La La1 1 0.0465 0.2980 0.1108 1
La La2 1 0.0475 0.7969 0.6116 1
La La3 1 0.0476 0.2978 0.6136 1
La La4 1 0.1830 0.9356 0.8873 1
La La5 1 0.1857 0.4355 0.3882 1
La La6 1 0.1858 0.9352 0.3885 1
La La7 1 0.2962 0.5641 0.1104 1
La La8 1 0.2973 0.0650 0.6119 1
La La9 1 0.2974 0.5645 0.6119 1
La La10 1 0.2978 0.0633 0.1113 1
La La11 1 0.4329 0.2024 0.8876 1
La La12 1 0.4356 0.7025 0.3884 1
La La13 1 0.4359 0.2034 0.3888 1
La La14 1 0.4359 0.7041 0.8887 1
La La15 1 0.5467 0.2979 0.1112 1
La La16 1 0.5475 0.7984 0.6135 1
La La17 1 0.5476 0.2970 0.6125 1
La La18 1 0.5498 0.7958 0.1114 1
La La19 1 0.6860 0.4353 0.3885 1
La La20 1 0.6866 0.9360 0.3891 1
La La21 1 0.6868 0.4352 0.8889 1
La La22 1 0.7964 0.0638 0.1113 1
La La23 1 0.7977 0.0651 0.6134 1
La La24 1 0.7978 0.5660 0.6122 1
La La25 1 0.9344 0.7016 0.3866 1
La La26 1 0.9344 0.7030 0.8884 1
La La27 1 0.9365 0.2040 0.3889 1
Sm Sm28 1 0.1820 0.4339 0.8893 1
Sm Sm29 1 0.6848 0.9349 0.8896 1
Sm Sm30 1 0.7940 0.5652 0.1097 1
Sm Sm31 1 0.9350 0.2038 0.8883 1
Mn Mn32 1 0.0011 0.0002 0.5005 1
Mn Mn33 1 0.0012 0.5002 0.5003 1
Mn Mn34 1 0.1039 0.5997 0.2480 1
Mn Mn35 1 0.1059 0.1022 0.7519 1
Mn Mn36 1 0.1070 0.0993 0.2491 1
Mn Mn37 1 0.1081 0.5989 0.7521 1
Mn Mn38 1 0.2491 0.2493 0.9990 1
Mn Mn39 1 0.2504 0.7482 0.9986 1
Mn Mn40 1 0.2508 0.7500 0.4999 1
Mn Mn41 1 0.2512 0.2502 0.5006 1
Mn Mn42 1 0.3561 0.4010 0.7525 1
Mn Mn43 1 0.3568 0.4006 0.2494 1
Mn Mn44 1 0.3572 0.8991 0.2492 1
Mn Mn45 1 0.3592 0.9011 0.7510 1
Mn Mn46 1 0.4998 0.4986 0.9986 1
Mn Mn47 1 0.5007 0.9999 0.9991 1
Mn Mn48 1 0.5015 0.5004 0.5005 1
Mn Mn49 1 0.5015 0.9999 0.5005 1
Mn Mn50 1 0.6072 0.0992 0.2496 1
Mn Mn51 1 0.6075 0.6009 0.7510 1
Mn Mn52 1 0.6083 0.5994 0.2493 1
Mn Mn53 1 0.6103 0.1004 0.7533 1
Mn Mn54 1 0.7503 0.7503 0.9993 1
Mn Mn55 1 0.7512 0.7506 0.5007 1
Mn Mn56 1 0.7512 0.2491 0.9988 1
Mn Mn57 1 0.7515 0.2503 0.5005 1
Mn Mn58 1 0.8555 0.9028 0.7529 1
Mn Mn59 1 0.8560 0.4005 0.2475 1
Mn Mn60 1 0.8573 0.8990 0.2495 1
Mn Mn61 1 0.8595 0.3998 0.7515 1
Mn Mn62 1 0.9994 0.0010 0.9985 1
Mn Mn63 1 0.9999 0.4991 0.9993 1
O O64 1 0.1022 0.1187 0.9683 1
O O65 1 0.1037 0.1228 0.6420 1
O O66 1 0.1058 0.1223 0.1399 1
O O67 1 0.1064 0.6219 0.6427 1
O O68 1 0.1085 0.6132 0.9702 1
O O69 1 0.1092 0.6169 0.4735 1
O O70 1 0.1101 0.6233 0.1409 1
O O71 1 0.1101 0.1161 0.4736 1
O O72 1 0.1339 0.3821 0.0243 1
O O73 1 0.1351 0.8825 0.0265 1
O O74 1 0.1354 0.3828 0.5262 1
O O75 1 0.1367 0.8839 0.5277 1
O O76 1 0.1732 0.4317 0.7557 1
O O77 1 0.1734 0.4335 0.2494 1
O O78 1 0.1741 0.9319 0.2494 1
O O79 1 0.1754 0.9348 0.7499 1
O O80 1 0.2120 0.7301 0.3578 1
O O81 1 0.2146 0.2308 0.3582 1
O O82 1 0.2178 0.7332 0.8579 1
O O83 1 0.2183 0.2346 0.8582 1
O O84 1 0.3536 0.5997 0.9689 1
O O85 1 0.3543 0.2701 0.6427 1
O O86 1 0.3546 0.2683 0.1406 1
O O87 1 0.3563 0.7688 0.6418 1
O O88 1 0.3577 0.1057 0.9733 1
O O89 1 0.3595 0.6068 0.4735 1
O O90 1 0.3596 0.7678 0.1408 1
O O91 1 0.3607 0.1078 0.4751 1
O O92 1 0.3854 0.3926 0.0262 1
O O93 1 0.3859 0.8927 0.5262 1
O O94 1 0.3863 0.3932 0.5269 1
O O95 1 0.3865 0.8916 0.0259 1
O O96 1 0.4239 0.5668 0.7505 1
O O97 1 0.4242 0.0671 0.2498 1
O O98 1 0.4254 0.0680 0.7500 1
O O99 1 0.4255 0.5673 0.2496 1
O O100 1 0.4642 0.3774 0.3584 1
O O101 1 0.4646 0.8774 0.3587 1
O O102 1 0.4715 0.3755 0.8582 1
O O103 1 0.4726 0.8771 0.8577 1
O O104 1 0.6052 0.1228 0.1406 1
O O105 1 0.6058 0.6232 0.6417 1
O O106 1 0.6073 0.1224 0.6433 1
O O107 1 0.6090 0.6185 0.9754 1
O O108 1 0.6097 0.6165 0.4732 1
O O109 1 0.6098 0.1140 0.9707 1
O O110 1 0.6104 0.1168 0.4746 1
O O111 1 0.6142 0.6220 0.1419 1
O O112 1 0.6358 0.8837 0.0266 1
O O113 1 0.6360 0.3832 0.5272 1
O O114 1 0.6366 0.8839 0.5278 1
O O115 1 0.6385 0.3851 0.0282 1
O O116 1 0.6727 0.9319 0.7554 1
O O117 1 0.6740 0.4319 0.2500 1
O O118 1 0.6746 0.9322 0.2498 1
O O119 1 0.6762 0.4338 0.7504 1
O O120 1 0.7144 0.2309 0.3584 1
O O121 1 0.7151 0.7336 0.8594 1
O O122 1 0.7156 0.7311 0.3586 1
O O123 1 0.7252 0.2337 0.8577 1
O O124 1 0.8547 0.1028 0.9661 1
O O125 1 0.8551 0.7720 0.6433 1
O O126 1 0.8560 0.7666 0.1407 1
O O127 1 0.8568 0.2663 0.1402 1
O O128 1 0.8569 0.2685 0.6419 1
O O129 1 0.8591 0.6071 0.9748 1
O O130 1 0.8599 0.1071 0.4730 1
O O131 1 0.8606 0.6084 0.4752 1
O O132 1 0.8834 0.8950 0.0250 1
O O133 1 0.8850 0.3979 0.0302 1
O O134 1 0.8860 0.8940 0.5273 1
O O135 1 0.8860 0.3934 0.5267 1
O O136 1 0.9176 0.5678 0.2439 1
O O137 1 0.9233 0.0722 0.7554 1
O O138 1 0.9241 0.5672 0.7501 1
O O139 1 0.9247 0.0667 0.2502 1
O O140 1 0.9638 0.3789 0.3573 1
O O141 1 0.9646 0.8768 0.3588 1
O O142 1 0.9682 0.8745 0.8578 1
O O143 1 0.9709 0.3742 0.8584 1
] | 0.036 | 0.127 | 0.0291 | 0.1113 |
MP | KNaLaTaO5 | data_[K2Na2La2Ta2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
La 1.1000 1.9500 1.1720
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [5.8491]
_cell_length_b [5.8491]
_cell_length_c [8.3603]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [KNaLaTaO5]
_chemical_formula_sum '[K2 Na2 La2 Ta2 O10]'
_cell_volume [286.0244]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.0000 0.0000 1
Na Na1 2 0.0000 0.5000 0.7589 1
La La2 2 0.0000 0.0000 0.5000 1
Ta Ta3 2 0.0000 0.5000 0.2540 1
O O4 8 0.2284 0.2716 0.3247 1
O O5 2 0.0000 0.5000 0.0319 1
] | 3.715 | 0.0 | 0.5997 | 0.0 |
MP | Mn6O5F7 | data_[Mn6O5F7]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.6488]
_cell_length_b [5.7050]
_cell_length_c [7.9512]
_cell_angle_alpha [86.9221]
_cell_angle_beta [89.1297]
_cell_angle_gamma [88.6844]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mn6O5F7]
_chemical_formula_sum '[Mn6 O5 F7]'
_cell_volume [210.4989]
_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
[
Mn Mn0 1 0.0006 0.3480 0.6971 1
Mn Mn1 1 0.0050 0.9961 0.9966 1
Mn Mn2 1 0.4966 0.4998 0.0054 1
Mn Mn3 1 0.5007 0.1707 0.3375 1
Mn Mn4 1 0.5268 0.8103 0.6477 1
Mn Mn5 1 0.9792 0.6640 0.3138 1
O O6 1 0.1931 0.2809 0.9078 1
O O7 1 0.3160 0.4637 0.2342 1
O O8 1 0.6914 0.5259 0.7806 1
O O9 1 0.6963 0.8788 0.4197 1
O O10 1 0.8168 0.7150 0.0916 1
F F11 1 0.1751 0.6390 0.5488 1
F F12 1 0.2154 0.9744 0.2261 1
F F13 1 0.2885 0.1423 0.5774 1
F F14 1 0.2912 0.7988 0.8784 1
F F15 1 0.7189 0.1991 0.1093 1
F F16 1 0.7921 0.0305 0.7700 1
F F17 1 0.7964 0.3626 0.4579 1
] | 0.008 | 0.078 | 0.0088 | 0.0768 |
MP | LiRuF6 | data_[Li3Ru3F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ru 2.2000 1.3000 0.6610
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.1210]
_cell_length_b [5.1210]
_cell_length_c [13.7923]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [LiRuF6]
_chemical_formula_sum '[Li3 Ru3 F18]'
_cell_volume [313.2354]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 3 -0.0000 0.0000 0.5000 1
Ru Ru1 3 0.0000 0.0000 0.0000 1
F F2 18 0.0170 0.3790 0.7464 1
] | 1.0 | 0.0 | 0.3149 | 0.0 |
MP | Fe4(P2O7)3 | data_[Fe16P24O84]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5274]
_cell_length_b [21.7079]
_cell_length_c [12.2449]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.7982]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Fe4(P2O7)3]
_chemical_formula_sum '[Fe16 P24 O84]'
_cell_volume [1581.0317]
_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
[
Fe Fe0 4 0.1923 0.0065 0.2450 1
Fe Fe1 4 0.2262 0.0019 0.7655 1
Fe Fe2 4 0.2818 0.2475 0.7228 1
Fe Fe3 4 0.3255 0.7411 0.7930 1
P P4 4 0.0831 0.6414 0.3443 1
P P5 4 0.2084 0.2005 0.9455 1
P P6 4 0.2383 0.6862 0.0061 1
P P7 4 0.2769 0.0616 0.0277 1
P P8 4 0.2821 0.5464 0.0309 1
P P9 4 0.4055 0.6108 0.6681 1
O O10 4 0.0047 0.2067 0.5792 1
O O11 4 0.0196 0.5792 0.2665 1
O O12 4 0.0348 0.7184 0.6358 1
O O13 4 0.1247 0.5292 0.8744 1
O O14 4 0.1319 0.1753 0.2021 1
O O15 4 0.1467 0.0230 0.8934 1
O O16 4 0.1858 0.0508 0.1066 1
O O17 4 0.2161 0.1301 0.9759 1
O O18 4 0.2191 0.6280 0.5074 1
O O19 4 0.2196 0.5102 0.1088 1
O O20 4 0.2266 0.6158 0.0406 1
O O21 4 0.2356 0.6804 0.3285 1
O O22 4 0.2897 0.5707 0.7103 1
O O23 4 0.3177 0.2099 0.8770 1
O O24 4 0.3412 0.6895 0.9308 1
O O25 4 0.3477 0.2337 0.0869 1
O O26 4 0.3882 0.7170 0.1499 1
O O27 4 0.4008 0.0783 0.8183 1
O O28 4 0.4708 0.0421 0.4060 1
O O29 4 0.4715 0.5538 0.3905 1
O O30 4 0.4855 0.6719 0.7507 1
] | 2.376 | 0.017 | 0.4939 | 0.0232 |
MP | K4Nb2S10O | data_[K16Nb8S40O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nb 1.6000 1.4500 0.8200
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [12.9366]
_cell_length_b [7.6822]
_cell_length_c [18.1525]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [K4Nb2S10O]
_chemical_formula_sum '[K16 Nb8 S40 O4]'
_cell_volume [1804.0098]
_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 0.0600 0.2109 0.6648 1
K K1 4 0.0976 0.1435 0.9644 1
K K2 4 0.2351 0.6676 0.0317 1
K K3 4 0.2402 0.8139 0.7998 1
Nb Nb4 4 0.0369 0.2575 0.3954 1
Nb Nb5 4 0.1016 0.2145 0.2058 1
S S6 4 0.0044 0.0304 0.2976 1
S S7 4 0.0107 0.5375 0.7941 1
S S8 4 0.0438 0.4099 0.1022 1
S S9 4 0.0638 0.5767 0.3836 1
S S10 4 0.0697 0.7497 0.6474 1
S S11 4 0.1492 0.0264 0.4507 1
S S12 4 0.1597 0.2664 0.5034 1
S S13 4 0.1734 0.9930 0.1403 1
S S14 4 0.2279 0.2476 0.3097 1
S S15 4 0.2421 0.4256 0.2241 1
O O16 4 0.0838 0.7719 0.9427 1
] | 1.599 | 0.001 | 0.4069 | 0.0024 |
MP | CsCu3As8H24C8(IO2)4 | data_[Cs2Cu6As16H48C16I8O16]
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
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.3885]
_cell_length_b [8.5819]
_cell_length_c [25.8238]
_cell_angle_alpha [94.8457]
_cell_angle_beta [92.3973]
_cell_angle_gamma [95.9652]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CsCu3As8H24C8(IO2)4]
_chemical_formula_sum '[Cs2 Cu6 As16 H48 C16 I8 O16]'
_cell_volume [1839.9587]
_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 0.4229 0.8582 0.7652 1
Cu Cu1 2 0.2482 0.4033 0.1376 1
Cu Cu2 2 0.2497 0.1540 0.3718 1
Cu Cu3 2 0.2916 0.5552 0.2912 1
As As4 2 0.0074 0.4966 0.2861 1
As As5 2 0.0176 0.8418 0.6630 1
As As6 2 0.0199 0.6508 0.8349 1
As As7 2 0.0372 0.2607 0.9914 1
As As8 2 0.0448 0.8034 0.4555 1
As As9 2 0.0707 0.0607 0.2221 1
As As10 2 0.2296 0.5460 0.0628 1
As As11 2 0.2344 0.1414 0.4633 1
H H12 2 0.0567 0.8323 0.1527 1
H H13 2 0.0781 0.7676 0.2163 1
H H14 2 0.0817 0.0526 0.9190 1
H H15 2 0.1003 0.3099 0.6490 1
H H16 2 0.1069 0.5207 0.4393 1
H H17 2 0.1151 0.1855 0.8075 1
H H18 2 0.1181 0.2478 0.7132 1
H H19 2 0.1723 0.8917 0.5833 1
H H20 2 0.1748 0.6028 0.5036 1
H H21 2 0.1929 0.5248 0.8985 1
H H22 2 0.2051 0.7325 0.9140 1
H H23 2 0.2283 0.0555 0.9722 1
H H24 2 0.2352 0.0420 0.6347 1
H H25 2 0.2490 0.2036 0.9272 1
H H26 2 0.2577 0.4054 0.6942 1
H H27 2 0.2874 0.6539 0.4481 1
H H28 2 0.3066 0.8511 0.6350 1
H H29 2 0.3189 0.6542 0.8624 1
H H30 2 0.3577 0.3320 0.5379 1
H H31 2 0.3601 0.8039 0.0353 1
H H32 2 0.4131 0.1367 0.5442 1
H H33 2 0.4391 0.6385 0.0011 1
H H34 2 0.4896 0.7420 0.5012 1
H H35 2 0.4955 0.2994 0.9325 1
C C36 2 0.0151 0.8437 0.1923 1
C C37 2 0.1340 0.3484 0.6899 1
C C38 2 0.1636 0.1275 0.9471 1
C C39 2 0.1680 0.6242 0.4626 1
C C40 2 0.2048 0.9154 0.6249 1
C C41 2 0.2063 0.6391 0.8824 1
C C42 2 0.3980 0.2269 0.5175 1
C C43 2 0.4035 0.6890 0.0386 1
I I44 2 0.3239 0.1265 0.1053 1
I I45 2 0.3338 0.8756 0.3346 1
I I46 2 0.4426 0.5825 0.2058 1
I I47 2 0.4461 0.4012 0.3575 1
O O48 2 0.0605 0.2333 0.4848 1
O O49 2 0.0643 0.6670 0.0652 1
O O50 2 0.0722 0.8555 0.8216 1
O O51 2 0.0727 0.9594 0.7245 1
O O52 2 0.0943 0.6578 0.6782 1
O O53 2 0.1030 0.5565 0.7767 1
O O54 2 0.1945 0.4296 0.0004 1
O O55 2 0.2024 0.9493 0.4882 1
] | 2.519 | 0.138 | 0.5073 | 0.1185 |
MP | Ag3SbS3 | data_[Ag18Sb6S18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [10.9506]
_cell_length_b [10.9506]
_cell_length_c [9.6386]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [Ag3SbS3]
_chemical_formula_sum '[Ag18 Sb6 S18]'
_cell_volume [1000.9645]
_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
[
Ag Ag0 18 0.0806 0.3757 0.4625 1
Sb Sb1 6 0.0000 0.0000 0.4989 1
S S2 18 0.1056 0.5495 0.7959 1
] | 0.952 | 0.009 | 0.306 | 0.014 |
MP | NbOF3 | data_[Nb4O4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [9.3575]
_cell_length_b [9.3575]
_cell_length_c [3.8601]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [NbOF3]
_chemical_formula_sum '[Nb4 O4 F12]'
_cell_volume [337.9966]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 4 0.1313 0.1313 0.5000 1
O O1 4 0.1151 0.1151 0.0000 1
F F2 8 0.1075 0.3307 0.5000 1
F F3 4 0.0947 0.9053 0.5000 1
] | 3.263 | 0.034 | 0.5683 | 0.0402 |
MP | Li4HfO4 | data_[Li16Hf4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Hf 1.3000 1.5500 0.8500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [8.2445]
_cell_length_b [7.4946]
_cell_length_c [6.3963]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Li4HfO4]
_chemical_formula_sum '[Li16 Hf4 O16]'
_cell_volume [395.2211]
_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 0.1414 0.2615 0.7500 1
Li Li1 8 0.1565 0.0000 0.0000 1
Hf Hf2 4 0.0000 0.3456 0.2500 1
O O3 8 0.0000 0.2022 0.5081 1
O O4 8 0.2058 0.4798 0.2500 1
] | 4.482 | 0.057 | 0.6459 | 0.0602 |
MP | ZnPb2F6 | data_[Zn4Pb8F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Pb 2.3300 1.8000 1.1225
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_2/ncm]
_cell_length_a [5.7418]
_cell_length_b [5.7418]
_cell_length_c [16.4059]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [138]
_chemical_formula_structural [ZnPb2F6]
_chemical_formula_sum '[Zn4 Pb8 F24]'
_cell_volume [540.8762]
_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 0.2500 0.2500 0.7500 1
Pb Pb1 8 0.2382 0.2618 0.4072 1
F F2 8 0.1869 0.3131 0.8694 1
F F3 4 0.0000 0.0000 0.0000 1
F F4 4 0.0000 0.0000 0.2500 1
F F5 4 0.0000 0.5000 0.0083 1
F F6 4 0.0000 0.5000 0.2102 1
] | 3.923 | 0.0 | 0.613 | 0.0 |
MP | TiH8N2F5 | data_[Ti4H32N8F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.3528]
_cell_length_b [7.7524]
_cell_length_c [11.4506]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TiH8N2F5]
_chemical_formula_sum '[Ti4 H32 N8 F20]'
_cell_volume [563.9358]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.0000 0.0000 0.0000 1
H H1 8 0.0215 0.6389 0.7488 1
H H2 8 0.0987 0.1430 0.6137 1
H H3 4 0.0203 0.7500 0.2749 1
H H4 4 0.0728 0.2500 0.3663 1
H H5 4 0.1271 0.7500 0.4098 1
H H6 4 0.1860 0.7500 0.6565 1
N N7 4 0.0120 0.2500 0.6367 1
N N8 4 0.0421 0.7500 0.6979 1
F F9 8 0.0841 0.5278 0.1692 1
F F10 8 0.2228 0.0643 0.4530 1
F F11 4 0.1176 0.2500 0.0138 1
] | 0.223 | 0.026 | 0.1171 | 0.0325 |
MP | CaH2CClO3 | data_[Ca4H8C4Cl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.8447]
_cell_length_b [7.4992]
_cell_length_c [7.1015]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.8868]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaH2CClO3]
_chemical_formula_sum '[Ca4 H8 C4 Cl4 O12]'
_cell_volume [396.3646]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.1366 0.0000 0.3911 1
H H1 8 0.0912 0.2678 0.0297 1
C C2 4 0.0000 0.3961 0.5000 1
Cl Cl3 4 0.2380 0.0000 0.8697 1
O O4 8 0.1115 0.3203 0.4927 1
O O5 4 0.0000 0.1860 0.0000 1
] | 3.586 | 0.016 | 0.5911 | 0.0221 |
MP | BaY6Si3B6(O12F)2 | data_[Ba1Y6Si3B6O24F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
Si 1.9000 1.1000 0.5400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [10.7373]
_cell_length_b [10.7373]
_cell_length_c [4.7499]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [BaY6Si3B6(O12F)2]
_chemical_formula_sum '[Ba1 Y6 Si3 B6 O24 F2]'
_cell_volume [474.2435]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.0000 0.0000 0.0048 1
Y Y1 3 0.2150 0.4300 0.9551 1
Y Y2 3 0.4312 0.2156 0.0009 1
Si Si3 3 0.0140 0.5070 0.4007 1
B B4 6 0.2508 0.0001 0.4826 1
O O5 6 0.0019 0.2629 0.1820 1
O O6 6 0.0254 0.3920 0.6229 1
O O7 3 0.1115 0.2230 0.6045 1
O O8 3 0.1478 0.5739 0.1825 1
O O9 3 0.2867 0.1434 0.5982 1
O O10 3 0.5694 0.4306 0.2303 1
F F11 1 0.3333 0.6667 0.7489 1
F F12 1 0.6667 0.3333 0.7980 1
] | 5.231 | 0.008 | 0.6845 | 0.0128 |
MP | LiFe(SO4)2 | data_[Li8Fe8S16O64]
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
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [9.2420]
_cell_length_b [9.0758]
_cell_length_c [13.7790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3185]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [LiFe(SO4)2]
_chemical_formula_sum '[Li8 Fe8 S16 O64]'
_cell_volume [1155.7374]
_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 0.0416 0.4781 0.3736 1
Li Li1 2 0.2309 0.1975 0.3734 1
Li Li2 2 0.5561 0.4635 0.1280 1
Li Li3 2 0.9456 0.0431 0.6217 1
Fe Fe4 2 0.1398 0.3537 0.1243 1
Fe Fe5 2 0.3643 0.1435 0.6274 1
Fe Fe6 2 0.6402 0.3538 0.3748 1
Fe Fe7 2 0.8529 0.1477 0.8750 1
S S8 2 0.0776 0.3136 0.7233 1
S S9 2 0.1588 0.0649 0.9906 1
S S10 2 0.3380 0.4361 0.4890 1
S S11 2 0.4261 0.1856 0.2228 1
S S12 2 0.5742 0.3165 0.7787 1
S S13 2 0.6592 0.0656 0.5096 1
S S14 2 0.8382 0.4351 0.0113 1
S S15 2 0.9242 0.1856 0.2747 1
O O16 2 0.0204 0.2478 0.3498 1
O O17 2 0.0210 0.2819 0.8241 1
O O18 2 0.0831 0.4813 0.7213 1
O O19 2 0.1876 0.0257 0.5812 1
O O20 2 0.1984 0.2202 0.0140 1
O O21 2 0.2281 0.2562 0.7169 1
O O22 2 0.2363 0.0111 0.9069 1
O O23 2 0.2520 0.4795 0.4051 1
O O24 2 0.2708 0.2425 0.2216 1
O O25 2 0.3023 0.2774 0.5107 1
O O26 2 0.3086 0.4765 0.0795 1
O O27 2 0.4209 0.0220 0.2186 1
O O28 2 0.4771 0.2238 0.3243 1
O O29 2 0.4832 0.2618 0.8541 1
O O30 2 0.4970 0.4523 0.4738 1
O O31 2 0.5014 0.0528 0.5292 1
O O32 2 0.5129 0.2520 0.1481 1
O O33 2 0.5189 0.2844 0.6765 1
O O34 2 0.5862 0.4850 0.7772 1
O O35 2 0.6905 0.0246 0.9209 1
O O36 2 0.6939 0.2225 0.4836 1
O O37 2 0.7264 0.2572 0.7827 1
O O38 2 0.7453 0.0215 0.5930 1
O O39 2 0.7565 0.4848 0.0935 1
O O40 2 0.7760 0.2463 0.2822 1
O O41 2 0.8026 0.2795 0.9871 1
O O42 2 0.8129 0.4749 0.4201 1
O O43 2 0.9204 0.0202 0.2779 1
O O44 2 0.9802 0.2207 0.1748 1
O O45 2 0.9843 0.2538 0.6480 1
O O46 2 0.9971 0.0537 0.9770 1
O O47 2 0.9994 0.4503 0.0269 1
] | 1.955 | 0.027 | 0.4501 | 0.0335 |
MP | Li2Cr3(P2O7)2 | data_[Li4Cr6P8O28]
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 [P2_1/c]
_cell_length_a [7.3983]
_cell_length_b [8.1135]
_cell_length_c [9.6255]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5089]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2Cr3(P2O7)2]
_chemical_formula_sum '[Li4 Cr6 P8 O28]'
_cell_volume [547.8941]
_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 0.2960 0.0813 0.3572 1
Cr Cr1 4 0.1950 0.1271 0.0189 1
Cr Cr2 2 0.0000 0.0000 0.5000 1
P P3 4 0.1090 0.7103 0.3017 1
P P4 4 0.4026 0.0426 0.7827 1
O O5 4 0.0058 0.2126 0.3643 1
O O6 4 0.0125 0.5931 0.3810 1
O O7 4 0.1470 0.6210 0.8749 1
O O8 4 0.2978 0.0968 0.6259 1
O O9 4 0.3131 0.6349 0.3122 1
O O10 4 0.3756 0.1647 0.8966 1
O O11 4 0.3885 0.0029 0.1938 1
] | 2.226 | 0.03 | 0.4791 | 0.0364 |
MP | Zr2N2O | data_[Zr16N16O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.5407]
_cell_length_b [5.7830]
_cell_length_c [16.1815]
_cell_angle_alpha [90.0452]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.2505]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Zr2N2O]
_chemical_formula_sum '[Zr16 N16 O8]'
_cell_volume [518.4834]
_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
[
Zr Zr0 1 0.0022 0.7519 0.6837 1
Zr Zr1 1 0.0047 0.7590 0.1862 1
Zr Zr2 1 0.4818 0.2343 0.6904 1
Zr Zr3 1 0.4991 0.2631 0.1864 1
Zr Zr4 1 0.5031 0.2058 0.4216 1
Zr Zr5 1 0.5049 0.2937 0.9255 1
Zr Zr6 1 0.5050 0.7497 0.3142 1
Zr Zr7 1 0.5078 0.7489 0.8137 1
Zr Zr8 1 0.5093 0.7941 0.5717 1
Zr Zr9 1 0.5253 0.7039 0.0696 1
Zr Zr10 1 0.9752 0.2020 0.0697 1
Zr Zr11 1 0.9869 0.2925 0.5739 1
Zr Zr12 1 0.9873 0.2514 0.8123 1
Zr Zr13 1 0.9907 0.7047 0.4282 1
Zr Zr14 1 0.9944 0.2503 0.3148 1
Zr Zr15 1 0.9964 0.7959 0.9244 1
N N16 1 0.1534 0.6092 0.2976 1
N N17 1 0.1580 0.8931 0.7986 1
N N18 1 0.2062 0.0254 0.6208 1
N N19 1 0.3442 0.3910 0.7987 1
N N20 1 0.3494 0.1105 0.2994 1
N N21 1 0.6328 0.3364 0.0523 1
N N22 1 0.6459 0.6252 0.1997 1
N N23 1 0.6507 0.8815 0.7001 1
N N24 1 0.7043 0.4772 0.3780 1
N N25 1 0.7043 0.0229 0.8788 1
N N26 1 0.7958 0.5218 0.8793 1
N N27 1 0.7963 0.9798 0.3805 1
N N28 1 0.8472 0.3780 0.6991 1
N N29 1 0.8542 0.1245 0.2006 1
N N30 1 0.8584 0.6628 0.5514 1
N N31 1 0.8680 0.8368 0.0516 1
O O32 1 0.1506 0.1680 0.9533 1
O O33 1 0.1525 0.3344 0.4531 1
O O34 1 0.1963 0.4745 0.1234 1
O O35 1 0.3047 0.9740 0.1247 1
O O36 1 0.3070 0.5164 0.6208 1
O O37 1 0.3505 0.6681 0.9522 1
O O38 1 0.3514 0.8292 0.4516 1
O O39 1 0.6435 0.1582 0.5480 1
] | 1.76 | 0.096 | 0.4273 | 0.09 |
MP | Sr3Te4O11 | data_[Sr6Te8O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.6980]
_cell_length_b [9.4564]
_cell_length_c [9.7409]
_cell_angle_alpha [98.4305]
_cell_angle_beta [110.0318]
_cell_angle_gamma [100.9670]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sr3Te4O11]
_chemical_formula_sum '[Sr6 Te8 O22]'
_cell_volume [636.5555]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.1387 0.9215 0.6774 1
Sr Sr1 2 0.2933 0.0395 0.1174 1
Sr Sr2 2 0.3099 0.5333 0.6198 1
Te Te3 2 0.0148 0.2508 0.7733 1
Te Te4 2 0.0723 0.3564 0.2023 1
Te Te5 2 0.4655 0.6992 0.0446 1
Te Te6 2 0.4984 0.8076 0.4602 1
O O7 2 0.0098 0.4428 0.3604 1
O O8 2 0.0271 0.1459 0.5995 1
O O9 2 0.0481 0.1054 0.8866 1
O O10 2 0.1716 0.7841 0.9029 1
O O11 2 0.1902 0.2210 0.2998 1
O O12 2 0.2947 0.8570 0.3077 1
O O13 2 0.3049 0.3617 0.8356 1
O O14 2 0.3947 0.8160 0.6100 1
O O15 2 0.4319 0.6001 0.3947 1
O O16 2 0.4386 0.0949 0.8724 1
O O17 2 0.4753 0.3050 0.1264 1
] | 3.181 | 0.0 | 0.5622 | 0.0 |
MP | Rb3MnO3 | data_[Rb12Mn4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0461]
_cell_length_b [12.0460]
_cell_length_c [7.1821]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.8395]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb3MnO3]
_chemical_formula_sum '[Rb12 Mn4 O12]'
_cell_volume [602.3555]
_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 0.0312 0.2105 0.0055 1
Rb Rb1 4 0.1568 0.5102 0.8586 1
Rb Rb2 4 0.4929 0.2279 0.4223 1
Mn Mn3 4 0.3434 0.5037 0.3453 1
O O4 4 0.1997 0.6249 0.2294 1
O O5 4 0.2299 0.1169 0.6990 1
O O6 4 0.3960 0.0696 0.0953 1
] | 1.35 | 0.0 | 0.3722 | 0.0 |
MP | W3(SeS2)2 | data_[W3Se2S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.2315]
_cell_length_b [3.2315]
_cell_length_c [29.7056]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [W3(SeS2)2]
_chemical_formula_sum '[W3 Se2 S4]'
_cell_volume [268.6426]
_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
[
W W0 1 0.0000 0.0000 0.1156 1
W W1 1 0.0000 0.0000 0.5783 1
W W2 1 0.3333 0.6667 0.3470 1
Se Se3 1 0.3333 0.6667 0.5205 1
Se Se4 1 0.3333 0.6667 0.6362 1
S S5 1 0.0000 0.0000 0.2945 1
S S6 1 0.0000 0.0000 0.3995 1
S S7 1 0.3333 0.6667 0.0631 1
S S8 1 0.3333 0.6667 0.1681 1
] | 0.906 | 0.017 | 0.2973 | 0.0232 |
MP | Cu2SiHgS4 | data_[Cu4Si2Hg2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
Hg 2.0000 1.5000 1.2450
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [7.6961]
_cell_length_b [6.5118]
_cell_length_c [6.3149]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Cu2SiHgS4]
_chemical_formula_sum '[Cu4 Si2 Hg2 S8]'
_cell_volume [316.4750]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.2485 0.6755 0.0086 1
Si Si1 2 0.0000 0.1805 0.0017 1
Hg Hg2 2 0.0000 0.8459 0.5060 1
S S3 4 0.2214 0.3435 0.8721 1
S S4 2 0.0000 0.2124 0.3426 1
S S5 2 0.0000 0.8595 0.9162 1
] | 0.401 | 0.0 | 0.1769 | 0.0 |
MP | Ba3Na2Cr4F20 | data_[Ba6Na4Cr8F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
Cr 1.6600 1.4000 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5488]
_cell_length_b [21.0256]
_cell_length_c [9.1988]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.3024]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba3Na2Cr4F20]
_chemical_formula_sum '[Ba6 Na4 Cr8 F40]'
_cell_volume [864.8932]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0340 0.7232 0.5059 1
Ba Ba1 2 0.0000 0.0000 0.0000 1
Na Na2 4 0.2094 0.5910 0.2262 1
Cr Cr3 4 0.3060 0.1034 0.7870 1
Cr Cr4 4 0.4952 0.1384 0.4681 1
F F5 4 0.1092 0.5982 0.9363 1
F F6 4 0.1109 0.1784 0.3575 1
F F7 4 0.1685 0.1115 0.9355 1
F F8 4 0.2836 0.6074 0.4993 1
F F9 4 0.3012 0.0672 0.3061 1
F F10 4 0.3052 0.7106 0.8722 1
F F11 4 0.3126 0.0118 0.8120 1
F F12 4 0.3247 0.1943 0.7713 1
F F13 4 0.4655 0.6790 0.2057 1
F F14 4 0.4674 0.0921 0.6454 1
] | 3.581 | 0.0 | 0.5907 | 0.0 |
MP | CF | data_[C32F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.0347]
_cell_length_b [7.0951]
_cell_length_c [12.7506]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.7444]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CF]
_chemical_formula_sum '[C32 F32]'
_cell_volume [843.2147]
_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
[
C C0 4 0.0781 0.7049 0.6189 1
C C1 4 0.1188 0.5290 0.6578 1
C C2 4 0.1708 0.6402 0.1157 1
C C3 4 0.2640 0.0445 0.2032 1
C C4 4 0.2663 0.6394 0.0638 1
C C5 4 0.2961 0.7057 0.5016 1
C C6 4 0.3362 0.5289 0.5395 1
C C7 4 0.3590 0.0441 0.1509 1
F F8 4 0.0163 0.0962 0.1586 1
F F9 4 0.0639 0.2499 0.9191 1
F F10 4 0.1514 0.0196 0.6670 1
F F11 4 0.2851 0.7495 0.8952 1
F F12 4 0.3012 0.1279 0.3056 1
F F13 4 0.3400 0.0211 0.5644 1
F F14 4 0.3640 0.0962 0.9698 1
F F15 4 0.4885 0.1283 0.2030 1
] | 3.209 | 0.388 | 0.5643 | 0.2495 |
MP | Mn3(AgO2)4 | data_[Mn36Ag48O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [12.8936]
_cell_length_b [12.8936]
_cell_length_c [15.5722]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [Mn3(AgO2)4]
_chemical_formula_sum '[Mn36 Ag48 O96]'
_cell_volume [2241.9808]
_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
[
Mn Mn0 18 0.0562 0.9031 0.6932 1
Mn Mn1 9 0.0000 0.5390 0.5000 1
Mn Mn2 9 0.0000 0.7081 0.0000 1
Ag Ag3 18 0.0377 0.1539 0.0976 1
Ag Ag4 18 0.0676 0.5289 0.1443 1
Ag Ag5 9 0.0000 0.3356 0.0000 1
Ag Ag6 3 0.0000 0.0000 0.5000 1
O O7 18 0.0117 0.7554 0.2464 1
O O8 18 0.0473 0.5575 0.2815 1
O O9 18 0.0511 0.8385 0.9196 1
O O10 18 0.0527 0.1441 0.3667 1
O O11 18 0.0575 0.2455 0.7708 1
O O12 6 0.0000 0.0000 0.2404 1
] | 0.652 | 0.022 | 0.2432 | 0.0285 |
MP | Na3Cr(Mo3O16)2 | data_[Na3Cr1Mo6O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cr 1.6600 1.4000 0.9400
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9313]
_cell_length_b [11.0552]
_cell_length_c [11.1666]
_cell_angle_alpha [64.1713]
_cell_angle_beta [84.9474]
_cell_angle_gamma [71.9436]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na3Cr(Mo3O16)2]
_chemical_formula_sum '[Na3 Cr1 Mo6 O32]'
_cell_volume [731.1421]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.2001 0.4429 0.4159 1
Na Na1 1 0.5000 0.0000 0.5000 1
Cr Cr2 1 0.0000 0.0000 0.0000 1
Mo Mo3 2 0.0189 0.9224 0.7239 1
Mo Mo4 2 0.1924 0.2592 0.9848 1
Mo Mo5 2 0.1954 0.1816 0.7218 1
O O6 2 0.0098 0.8800 0.3325 1
O O7 2 0.0268 0.7554 0.8885 1
O O8 2 0.0651 0.8201 0.1095 1
O O9 2 0.0668 0.3630 0.6276 1
O O10 2 0.0773 0.4358 0.8745 1
O O11 2 0.1479 0.3695 0.2584 1
O O12 2 0.1701 0.0465 0.0975 1
O O13 2 0.1767 0.0670 0.3711 1
O O14 2 0.1886 0.9775 0.8645 1
O O15 2 0.2439 0.8639 0.6569 1
O O16 2 0.3317 0.1887 0.8578 1
O O17 2 0.3903 0.1467 0.6210 1
O O18 2 0.3922 0.2574 0.0664 1
O O19 2 0.4315 0.5505 0.5023 1
O O20 2 0.4404 0.5521 0.2156 1
O O21 2 0.4827 0.5153 0.8490 1
] | 0.167 | 0.555 | 0.0947 | 0.3166 |
MP | AgPtO2 | data_[Ag2Pt2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.3374]
_cell_length_b [3.1392]
_cell_length_c [6.4460]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.7010]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [AgPtO2]
_chemical_formula_sum '[Ag2 Pt2 O4]'
_cell_volume [113.5412]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 1 0.5000 0.0000 0.0000 1
Ag Ag1 1 0.5000 0.0000 0.5000 1
Pt Pt2 1 0.0000 0.0000 0.0000 1
Pt Pt3 1 0.0000 0.5000 0.5000 1
O O4 2 0.0852 0.5000 0.2283 1
O O5 2 0.2337 0.0000 0.6316 1
] | 0.387 | 0.022 | 0.1727 | 0.0285 |
MP | TiAu2 | data_[Ti2Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [6.6509]
_cell_length_b [6.6509]
_cell_length_c [15.2412]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [TiAu2]
_chemical_formula_sum '[Ti2 Au4]'
_cell_volume [674.1830]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.0000 0.0000 0.0000 1
Au Au1 4 0.0000 0.0000 0.1617 1
] | 0.261 | 2.089 | 0.1311 | 0.6704 |
MP | Pr3W(ClO2)3 | data_[Pr6W2Cl6O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
W 2.3600 1.3500 0.7667
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 [9.4300]
_cell_length_b [9.4300]
_cell_length_c [5.4459]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Pr3W(ClO2)3]
_chemical_formula_sum '[Pr6 W2 Cl6 O12]'
_cell_volume [419.3943]
_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
[
Pr Pr0 6 0.0904 0.4045 0.7500 1
W W1 2 0.3333 0.6667 0.2500 1
Cl Cl2 6 0.0481 0.2405 0.2500 1
O O3 12 0.1602 0.6360 0.0187 1
] | 3.532 | 0.0 | 0.5874 | 0.0 |
MP | V2P2O7 | data_[V16P16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_1]
_cell_length_a [6.5281]
_cell_length_b [6.5281]
_cell_length_c [23.6212]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [76]
_chemical_formula_structural [V2P2O7]
_chemical_formula_sum '[V16 P16 O56]'
_cell_volume [1006.6456]
_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
[
V V0 4 0.1126 0.2201 0.9985 1
V V1 4 0.1166 0.5955 0.8803 1
V V2 4 0.1644 0.5340 0.2615 1
V V3 4 0.1796 0.2452 0.6409 1
P P4 4 0.0501 0.7189 0.0177 1
P P5 4 0.1174 0.7379 0.6231 1
P P6 4 0.2958 0.6395 0.1251 1
P P7 4 0.3180 0.3763 0.7684 1
O O8 4 0.0394 0.5542 0.9718 1
O O9 4 0.0747 0.1746 0.0945 1
O O10 4 0.0857 0.2498 0.8989 1
O O11 4 0.1016 0.5656 0.6655 1
O O12 4 0.1029 0.1878 0.2491 1
O O13 4 0.1496 0.7484 0.1660 1
O O14 4 0.1524 0.2110 0.5449 1
O O15 4 0.1599 0.5429 0.7867 1
O O16 4 0.1680 0.5952 0.0673 1
O O17 4 0.2094 0.4725 0.3568 1
O O18 4 0.2118 0.2163 0.7305 1
O O19 4 0.2519 0.6280 0.5748 1
O O20 4 0.3750 0.4343 0.1431 1
O O21 4 0.4677 0.4857 0.4978 1
] | 2.981 | 0.098 | 0.5467 | 0.0914 |
MP | SmS3(NO3)3 | data_[Sm2S6N6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [9.8608]
_cell_length_b [9.8608]
_cell_length_c [5.7970]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [SmS3(NO3)3]
_chemical_formula_sum '[Sm2 S6 N6 O18]'
_cell_volume [488.1630]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 2 0.3333 0.6667 0.7500 1
S S1 6 0.0867 0.4008 0.2500 1
N N2 6 0.1245 0.8553 0.2500 1
O O3 12 0.1520 0.4941 0.0400 1
O O4 6 0.0844 0.6896 0.7500 1
] | 1.782 | 0.617 | 0.43 | 0.3388 |
MP | Mn5NiO12 | data_[Mn10Ni2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.0248]
_cell_length_b [8.7150]
_cell_length_c [9.7101]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0068]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mn5NiO12]
_chemical_formula_sum '[Mn10 Ni2 O24]'
_cell_volume [425.2148]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.1666 0.5000 1
Mn Mn1 4 0.0000 0.3333 0.0000 1
Mn Mn2 2 0.0000 0.5000 0.5000 1
Ni Ni3 2 0.0000 0.0000 0.0000 1
O O4 8 0.1637 0.1638 0.9025 1
O O5 8 0.1665 0.3333 0.5991 1
O O6 4 0.1667 0.0000 0.5990 1
O O7 4 0.1722 0.5000 0.9026 1
] | 1.144 | 0.067 | 0.3399 | 0.0682 |
MP | HoNiSb | data_[Ho4Ni4Sb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Ni 1.9100 1.3500 0.7400
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.3305]
_cell_length_b [6.3305]
_cell_length_c [6.3305]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [HoNiSb]
_chemical_formula_sum '[Ho4 Ni4 Sb4]'
_cell_volume [253.6931]
_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
[
Ho Ho0 4 0.0000 0.0000 0.5000 1
Ni Ni1 4 0.2500 0.2500 0.7500 1
Sb Sb2 4 0.0000 0.0000 0.0000 1
] | 0.292 | 0.0 | 0.142 | 0.0 |
MP | CdSiO3 | data_[Cd1Si1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.6199]
_cell_length_b [3.6199]
_cell_length_c [3.6199]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [CdSiO3]
_chemical_formula_sum '[Cd1 Si1 O3]'
_cell_volume [47.4348]
_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
[
Cd Cd0 1 0.0000 0.0000 0.0000 1
Si Si1 1 0.5000 0.5000 0.5000 1
O O2 3 0.0000 0.5000 0.5000 1
] | 0.651 | 0.375 | 0.243 | 0.2438 |
MP | Li3MnB4O9 | data_[Li6Mn2B8O18]
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
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.8179]
_cell_length_b [8.7456]
_cell_length_c [6.6980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.4935]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li3MnB4O9]
_chemical_formula_sum '[Li6 Mn2 B8 O18]'
_cell_volume [332.7286]
_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 0.2393 0.5648 0.1611 1
Li Li1 2 0.4214 0.2500 0.5030 1
Mn Mn2 2 0.2447 0.2500 0.8818 1
B B3 4 0.2805 0.5471 0.7194 1
B B4 2 0.0071 0.2500 0.2273 1
B B5 2 0.1326 0.7500 0.4634 1
O O6 4 0.1392 0.6079 0.8450 1
O O7 4 0.2870 0.6138 0.5340 1
O O8 4 0.4144 0.0808 0.7811 1
O O9 2 0.0747 0.2500 0.4499 1
O O10 2 0.0806 0.7500 0.2397 1
O O11 2 0.2222 0.2500 0.1510 1
] | 0.81 | 0.078 | 0.278 | 0.0768 |
MP | La2BiO5 | data_[La4Bi2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.7221]
_cell_length_b [5.7744]
_cell_length_c [8.8061]
_cell_angle_alpha [71.7196]
_cell_angle_beta [86.3633]
_cell_angle_gamma [86.5215]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [La2BiO5]
_chemical_formula_sum '[La4 Bi2 O10]'
_cell_volume [275.4701]
_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
[
La La0 1 0.0213 0.3169 0.3429 1
La La1 1 0.5080 0.1472 0.6658 1
La La2 1 0.9744 0.0013 0.0168 1
La La3 1 0.9812 0.6704 0.6667 1
Bi Bi4 1 0.4868 0.7855 0.3687 1
Bi Bi5 1 0.4977 0.5117 0.9954 1
O O6 1 0.2491 0.2380 0.0416 1
O O7 1 0.2529 0.9952 0.4903 1
O O8 1 0.2641 0.4876 0.5241 1
O O9 1 0.2687 0.7849 0.8323 1
O O10 1 0.2825 0.6510 0.1717 1
O O11 1 0.7123 0.3424 0.8315 1
O O12 1 0.7362 0.2690 0.1595 1
O O13 1 0.7422 0.8000 0.8992 1
O O14 1 0.7598 0.9895 0.5147 1
O O15 1 0.7630 0.5094 0.4788 1
] | 0.926 | 0.068 | 0.3011 | 0.069 |
MP | Li7PN4 | data_[Li56P8N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
P 2.1900 1.0000 0.5500
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-43n]
_cell_length_a [9.4024]
_cell_length_b [9.4024]
_cell_length_c [9.4024]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [218]
_chemical_formula_structural [Li7PN4]
_chemical_formula_sum '[Li56 P8 N32]'
_cell_volume [831.2145]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 24 0.0248 0.2533 0.7629 1
Li Li1 12 0.0000 0.0000 0.2644 1
Li Li2 8 0.2254 0.2254 0.2254 1
Li Li3 6 0.0000 0.0000 0.5000 1
Li Li4 6 0.0000 0.5000 0.2500 1
P P5 6 0.0000 0.2500 0.5000 1
P P6 2 0.0000 0.0000 0.0000 1
N N7 24 0.0994 0.3507 0.3874 1
N N8 8 0.1035 0.1035 0.1035 1
] | 3.627 | 0.0 | 0.5938 | 0.0 |
MP | K4ZnAs2 | data_[K12Zn3As6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zn 1.6500 1.3500 0.8800
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.7844]
_cell_length_b [5.7844]
_cell_length_c [27.1517]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [K4ZnAs2]
_chemical_formula_sum '[K12 Zn3 As6]'
_cell_volume [786.7726]
_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 6 0.0000 0.0000 0.2088 1
K K1 6 0.0000 0.0000 0.3848 1
Zn Zn2 3 0.0000 0.0000 0.0000 1
As As3 6 0.0000 0.0000 0.0857 1
] | 0.725 | 0.0 | 0.2599 | 0.0 |
MP | K4Ba(VS4)2 | data_[K16Ba4V8S32]
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
V 1.6300 1.3500 0.7775
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [9.0940]
_cell_length_b [18.6525]
_cell_length_c [10.0321]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [K4Ba(VS4)2]
_chemical_formula_sum '[K16 Ba4 V8 S32]'
_cell_volume [1701.7024]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0000 0.2485 0.2500 1
K K1 8 0.1260 0.4229 0.5000 1
Ba Ba2 4 0.0000 0.0000 0.2500 1
V V3 8 0.2086 0.1340 0.5000 1
S S4 16 0.1922 0.4116 0.1759 1
S S5 8 0.0239 0.1076 0.0000 1
S S6 8 0.2321 0.2486 0.5000 1
] | 1.551 | 0.0 | 0.4006 | 0.0 |
MP | K2Ru(NO2)5 | data_[K8Ru4N20O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ru 2.2000 1.3000 0.6610
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2009]
_cell_length_b [12.6988]
_cell_length_c [12.7717]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.9408]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2Ru(NO2)5]
_chemical_formula_sum '[K8 Ru4 N20 O40]'
_cell_volume [1166.3451]
_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 0.2434 0.0359 0.6250 1
K K1 4 0.2731 0.1385 0.2195 1
Ru Ru2 4 0.2551 0.7121 0.6001 1
N N3 4 0.0040 0.7124 0.0423 1
N N4 4 0.0976 0.6425 0.7203 1
N N5 4 0.2124 0.5974 0.5140 1
N N6 4 0.4072 0.7107 0.9797 1
N N7 4 0.4990 0.1314 0.8377 1
O O8 4 0.0301 0.1183 0.4351 1
O O9 4 0.0310 0.7011 0.7869 1
O O10 4 0.0690 0.5455 0.7222 1
O O11 4 0.1090 0.2359 0.0140 1
O O12 4 0.2015 0.5218 0.4619 1
O O13 4 0.3241 0.6783 0.1831 1
O O14 4 0.3503 0.1793 0.8174 1
O O15 4 0.4275 0.6128 0.9834 1
O O16 4 0.4738 0.7365 0.4089 1
O O17 4 0.4913 0.5344 0.6810 1
] | 0.186 | 0.138 | 0.1026 | 0.1185 |
MP | CsErO2 | data_[Cs2Er2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Er 1.2400 1.7500 1.0300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.5198]
_cell_length_b [3.5198]
_cell_length_c [13.6980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [CsErO2]
_chemical_formula_sum '[Cs2 Er2 O4]'
_cell_volume [146.9699]
_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 0.3333 0.6667 0.7500 1
Er Er1 2 0.0000 0.0000 0.0000 1
O O2 4 0.3333 0.6667 0.4185 1
] | 2.801 | 0.001 | 0.532 | 0.0024 |
MP | K3Np(HO3)2 | data_[K12Np4H8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Np 1.3600 1.7500 1.0000
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pccn]
_cell_length_a [10.1953]
_cell_length_b [11.1047]
_cell_length_c [6.7631]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [K3Np(HO3)2]
_chemical_formula_sum '[K12 Np4 H8 O24]'
_cell_volume [765.6905]
_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 0.0858 0.1546 0.0105 1
K K1 4 0.2500 0.7500 0.0838 1
Np Np2 4 0.0000 0.0000 0.5000 1
H H3 8 0.2043 0.5234 0.2933 1
O O4 8 0.0618 0.6371 0.8514 1
O O5 8 0.1193 0.5630 0.2741 1
O O6 8 0.1432 0.0978 0.4041 1
] | 1.196 | 0.0 | 0.3484 | 0.0 |
MP | LiLa5Ti8O24 | data_[Li1La5Ti8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
La 1.1000 1.9500 1.1720
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [7.7691]
_cell_length_b [7.8524]
_cell_length_c [7.8211]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [LiLa5Ti8O24]
_chemical_formula_sum '[Li1 La5 Ti8 O24]'
_cell_volume [477.1315]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0000 0.0000 0.1570 1
La La1 1 0.0000 0.5000 0.0054 1
La La2 1 0.0000 0.5000 0.4967 1
La La3 1 0.5000 0.0000 0.9788 1
La La4 1 0.5000 0.5000 0.5053 1
La La5 1 0.5000 0.5000 0.9875 1
Ti Ti6 4 0.2451 0.2385 0.7440 1
Ti Ti7 4 0.2503 0.2414 0.2533 1
O O8 4 0.2484 0.2712 0.4975 1
O O9 4 0.2604 0.2708 0.9975 1
O O10 2 0.0000 0.2328 0.2400 1
O O11 2 0.0000 0.2977 0.7510 1
O O12 2 0.2114 0.5000 0.2480 1
O O13 2 0.2391 0.0000 0.7712 1
O O14 2 0.2736 0.0000 0.2207 1
O O15 2 0.2859 0.5000 0.7432 1
O O16 2 0.5000 0.2328 0.7573 1
O O17 2 0.5000 0.2923 0.2486 1
] | 2.107 | 0.028 | 0.4667 | 0.0345 |
MP | Li9TiMn3(PO4)6 | data_[Li9Ti1Mn3P6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.5392]
_cell_length_b [8.5666]
_cell_length_c [9.3080]
_cell_angle_alpha [116.9412]
_cell_angle_beta [91.1419]
_cell_angle_gamma [118.9455]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li9TiMn3(PO4)6]
_chemical_formula_sum '[Li9 Ti1 Mn3 P6 O24]'
_cell_volume [505.5874]
_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 0.0766 0.8169 0.1748 1
Li Li1 1 0.2645 0.8423 0.5984 1
Li Li2 1 0.2850 0.9456 0.9012 1
Li Li3 1 0.3339 0.3969 0.1404 1
Li Li4 1 0.5624 0.4191 0.6477 1
Li Li5 1 0.6823 0.0127 0.6632 1
Li Li6 1 0.7519 0.2150 0.3980 1
Li Li7 1 0.7565 0.0359 0.0864 1
Li Li8 1 0.9862 0.1906 0.6653 1
Ti Ti9 1 0.3450 0.6844 0.0492 1
Mn Mn10 1 0.1540 0.2850 0.4331 1
Mn Mn11 1 0.6818 0.3567 0.9937 1
Mn Mn12 1 0.8612 0.7218 0.5762 1
P P13 1 0.0504 0.5002 0.2538 1
P P14 1 0.2706 0.2040 0.7635 1
P P15 1 0.4592 0.1889 0.2530 1
P P16 1 0.5343 0.7634 0.7543 1
P P17 1 0.7438 0.8186 0.2816 1
P P18 1 0.9515 0.4975 0.7608 1
O O19 1 0.0387 0.6417 0.4249 1
O O20 1 0.1443 0.6835 0.9039 1
O O21 1 0.1595 0.6412 0.1797 1
O O22 1 0.1645 0.4136 0.2782 1
O O23 1 0.1662 0.9893 0.7548 1
O O24 1 0.1843 0.1651 0.5949 1
O O25 1 0.2353 0.3582 0.9090 1
O O26 1 0.2613 0.1111 0.2742 1
O O27 1 0.4214 0.5369 0.6041 1
O O28 1 0.4586 0.2337 0.1071 1
O O29 1 0.4618 0.8973 0.7471 1
O O30 1 0.4831 0.2901 0.7923 1
O O31 1 0.4974 0.0128 0.2049 1
O O32 1 0.5263 0.7624 0.9214 1
O O33 1 0.5270 0.6877 0.1997 1
O O34 1 0.6211 0.3793 0.4185 1
O O35 1 0.7426 0.8770 0.7589 1
O O36 1 0.7831 0.8821 0.4713 1
O O37 1 0.8204 0.6846 0.1804 1
O O38 1 0.8398 0.3243 0.8045 1
O O39 1 0.8410 0.0232 0.2759 1
O O40 1 0.8414 0.5863 0.7379 1
O O41 1 0.8503 0.3155 0.1297 1
O O42 1 0.9847 0.3780 0.5921 1
] | 0.368 | 0.076 | 0.1668 | 0.0752 |
MP | CoS3N3O2 | data_[Co4S12N12O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3679]
_cell_length_b [15.6067]
_cell_length_c [7.5732]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2927]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoS3N3O2]
_chemical_formula_sum '[Co4 S12 N12 O8]'
_cell_volume [732.4761]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.1530 0.6185 0.5527 1
S S1 4 0.1670 0.2049 0.5133 1
S S2 4 0.1918 0.1656 0.0180 1
S S3 4 0.2773 0.7472 0.0787 1
N N4 4 0.0789 0.6792 0.0372 1
N N5 4 0.2123 0.5654 0.7449 1
N N6 4 0.2309 0.5690 0.3875 1
O O7 4 0.2739 0.5163 0.8626 1
O O8 4 0.3130 0.5223 0.3016 1
] | 1.525 | 0.598 | 0.3971 | 0.3321 |
MP | SrTiO3 | data_[Sr1Ti1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.9451]
_cell_length_b [3.9451]
_cell_length_c [3.9451]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [SrTiO3]
_chemical_formula_sum '[Sr1 Ti1 O3]'
_cell_volume [61.4022]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.0000 0.0000 0.0000 1
Ti Ti1 1 0.5000 0.5000 0.5000 1
O O2 3 0.0000 0.5000 0.5000 1
] | 1.772 | 0.0 | 0.4288 | 0.0 |
MP | Li3V5O12 | data_[Li12V20O48]
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 [P2_1/c]
_cell_length_a [8.9040]
_cell_length_b [9.2741]
_cell_length_c [15.2260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.6646]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li3V5O12]
_chemical_formula_sum '[Li12 V20 O48]'
_cell_volume [1034.1425]
_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 0.0010 0.7242 0.6811 1
Li Li1 4 0.2821 0.5113 0.3468 1
Li Li2 4 0.3748 0.5875 0.8023 1
V V3 4 0.0300 0.1154 0.1411 1
V V4 4 0.1279 0.5312 0.8817 1
V V5 4 0.2637 0.6185 0.1487 1
V V6 4 0.3582 0.5236 0.6094 1
V V7 4 0.4535 0.2468 0.4898 1
O O8 4 0.0119 0.2157 0.6875 1
O O9 4 0.1182 0.5132 0.7440 1
O O10 4 0.1195 0.5766 0.1918 1
O O11 4 0.1610 0.5744 0.0186 1
O O12 4 0.1645 0.1102 0.0949 1
O O13 4 0.1943 0.5538 0.4499 1
O O14 4 0.2370 0.1687 0.4277 1
O O15 4 0.2843 0.6919 0.6609 1
O O16 4 0.3747 0.6201 0.9389 1
O O17 4 0.4564 0.1558 0.8928 1
O O18 4 0.4709 0.5262 0.2281 1
O O19 4 0.4906 0.1364 0.0902 1
] | 1.584 | 0.054 | 0.405 | 0.0577 |
MP | Tl2HgSe | data_[Tl4Hg2Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Hg 2.0000 1.5000 1.2450
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [12.2486]
_cell_length_b [13.3776]
_cell_length_c [17.2423]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Tl2HgSe]
_chemical_formula_sum '[Tl4 Hg2 Se2]'
_cell_volume [2825.2582]
_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
[
Tl Tl0 4 0.0000 0.1990 0.0000 1
Hg Hg1 2 0.0000 0.5000 0.0000 1
Se Se2 2 0.0000 0.0000 0.0000 1
] | 2.455 | 0.384 | 0.5014 | 0.2478 |
MP | SiO2 | data_[Si8O16]
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 [P4_322]
_cell_length_a [4.6846]
_cell_length_b [4.6846]
_cell_length_c [15.7712]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [95]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si8 O16]'
_cell_volume [346.1100]
_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
[
Si Si0 8 0.0235 0.4237 0.3467 1
O O1 8 0.2020 0.2995 0.8732 1
O O2 4 0.1144 0.5000 0.2500 1
O O3 4 0.2002 0.2002 0.6250 1
] | 0.21 | 0.706 | 0.1121 | 0.3687 |
MP | Ca3Mn2(SiO4)3 | data_[Ca24Mn16Si24O96]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [12.0481]
_cell_length_b [12.0481]
_cell_length_c [12.5841]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [Ca3Mn2(SiO4)3]
_chemical_formula_sum '[Ca24 Mn16 Si24 O96]'
_cell_volume [1826.6819]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 16 0.1211 0.2500 0.3750 1
Ca Ca1 8 0.0000 0.0000 0.2500 1
Mn Mn2 16 0.0000 0.2500 0.1250 1
Si Si3 16 0.1256 0.2500 0.8750 1
Si Si4 8 0.0000 0.0000 0.0000 1
O O5 32 0.0409 0.8021 0.2854 1
O O6 32 0.0470 0.0960 0.0840 1
O O7 32 0.1541 0.2145 0.5785 1
] | 1.107 | 0.026 | 0.3337 | 0.0325 |
MP | Li2Ti4Ni(PO5)4 | data_[Li4Ti8Ni2P8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
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 [P2_1/c]
_cell_length_a [7.4463]
_cell_length_b [7.3280]
_cell_length_c [14.8919]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.8658]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2Ti4Ni(PO5)4]
_chemical_formula_sum '[Li4 Ti8 Ni2 P8 O40]'
_cell_volume [704.6717]
_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 0.2381 0.5076 0.7465 1
Ti Ti1 4 0.0406 0.7330 0.8817 1
Ti Ti2 4 0.4612 0.2122 0.1265 1
Ni Ni3 2 0.5000 0.0000 0.5000 1
P P4 4 0.2455 0.1313 0.8714 1
P P5 4 0.2501 0.6240 0.1245 1
O O6 4 0.0815 0.0011 0.8701 1
O O7 4 0.0819 0.5032 0.1249 1
O O8 4 0.1452 0.2426 0.2767 1
O O9 4 0.1565 0.7490 0.0295 1
O O10 4 0.2441 0.1584 0.1323 1
O O11 4 0.2703 0.6526 0.8842 1
O O12 4 0.3378 0.2450 0.4703 1
O O13 4 0.3456 0.7460 0.2222 1
O O14 4 0.4231 0.5014 0.1227 1
O O15 4 0.4272 0.0219 0.8750 1
] | 3.036 | 0.01 | 0.5511 | 0.0152 |
MP | CoSnC4Cl3O4 | data_[Co3Sn3C12Cl9O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Sn 1.9600 1.4500 0.8300
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [10.6349]
_cell_length_b [10.6349]
_cell_length_c [9.5736]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [CoSnC4Cl3O4]
_chemical_formula_sum '[Co3 Sn3 C12 Cl9 O12]'
_cell_volume [937.7121]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 3 0.0000 0.0000 0.2657 1
Sn Sn1 3 0.0000 0.0000 0.0018 1
C C2 9 0.0490 0.1864 0.2506 1
C C3 3 0.0000 0.0000 0.4508 1
Cl Cl4 9 0.1350 0.6732 0.5664 1
O O5 9 0.0258 0.4408 0.9129 1
O O6 3 0.0000 0.0000 0.5710 1
] | 3.047 | 0.265 | 0.5519 | 0.1912 |
MP | TaAgN2 | data_[Ta16Ag16N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Ag 1.9300 1.6000 1.0867
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.9237]
_cell_length_b [11.8674]
_cell_length_c [14.4833]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [TaAgN2]
_chemical_formula_sum '[Ta16 Ag16 N32]'
_cell_volume [1018.1560]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 8 0.1664 0.0314 0.1850 1
Ta Ta1 8 0.2254 0.7152 0.5600 1
Ag Ag2 8 0.1913 0.2289 0.8037 1
Ag Ag3 8 0.2125 0.5022 0.9336 1
N N4 8 0.1010 0.2326 0.9546 1
N N5 8 0.1496 0.0101 0.7919 1
N N6 8 0.1817 0.1938 0.1654 1
N N7 8 0.2130 0.0539 0.5808 1
] | 1.941 | 0.289 | 0.4486 | 0.2033 |
MP | Li5Ti2Mn3O10 | data_[Li5Ti2Mn3O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2415]
_cell_length_b [5.2773]
_cell_length_c [7.8734]
_cell_angle_alpha [107.6946]
_cell_angle_beta [101.2509]
_cell_angle_gamma [101.4702]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li5Ti2Mn3O10]
_chemical_formula_sum '[Li5 Ti2 Mn3 O10]'
_cell_volume [195.5730]
_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 0.2181 0.8939 0.3986 1
Li Li1 1 0.3914 0.2952 0.7832 1
Li Li2 1 0.5043 0.4958 0.5055 1
Li Li3 1 0.6074 0.7056 0.2222 1
Li Li4 1 0.7834 0.1046 0.6039 1
Ti Ti5 1 0.0998 0.7181 0.6877 1
Ti Ti6 1 0.9009 0.2829 0.3150 1
Mn Mn7 1 0.3102 0.1130 0.1046 1
Mn Mn8 1 0.6887 0.8883 0.8984 1
Mn Mn9 1 0.9979 0.5004 0.0007 1
O O10 1 0.0506 0.0661 0.8314 1
O O11 1 0.1365 0.3287 0.5426 1
O O12 1 0.2168 0.4958 0.2326 1
O O13 1 0.3117 0.6837 0.9350 1
O O14 1 0.4244 0.8867 0.6525 1
O O15 1 0.5752 0.1132 0.3500 1
O O16 1 0.6847 0.3165 0.0663 1
O O17 1 0.7789 0.5039 0.7679 1
O O18 1 0.8630 0.6704 0.4596 1
O O19 1 0.9478 0.9340 0.1702 1
] | 1.479 | 0.032 | 0.3907 | 0.0383 |
MP | La2C(NO)2 | data_[La8C4N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
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 [Fmm2]
_cell_length_a [5.9188]
_cell_length_b [12.5927]
_cell_length_c [5.6348]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [42]
_chemical_formula_structural [La2C(NO)2]
_chemical_formula_sum '[La8 C4 N8 O8]'
_cell_volume [419.9856]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 8 0.0000 0.1509 0.0009 1
C C1 4 0.0000 0.0000 0.5260 1
N N2 8 0.1442 0.0000 0.3394 1
O O3 8 0.2500 0.2500 0.2467 1
] | 1.962 | 0.557 | 0.4509 | 0.3173 |
MP | LiV2S2(O4F3)2 | data_[Li2V4S4O16F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [7.9528]
_cell_length_b [7.1815]
_cell_length_c [12.6498]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.9902]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [LiV2S2(O4F3)2]
_chemical_formula_sum '[Li2 V4 S4 O16 F12]'
_cell_volume [584.5576]
_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 0.3615 0.1085 0.7788 1
V V1 2 0.0042 0.2463 0.0001 1
V V2 2 0.9910 0.2538 0.4893 1
S S3 2 0.3509 0.0116 0.0136 1
S S4 2 0.6726 0.4840 0.0001 1
O O5 2 0.1554 0.1523 0.9444 1
O O6 2 0.2786 0.1444 0.5589 1
O O7 2 0.3623 0.0459 0.4083 1
O O8 2 0.5014 0.3789 0.8927 1
O O9 2 0.5273 0.1044 0.1235 1
O O10 2 0.6579 0.4470 0.5998 1
O O11 2 0.7337 0.3580 0.4460 1
O O12 2 0.8734 0.3522 0.0679 1
F F13 2 0.0991 0.4911 0.9992 1
F F14 2 0.1131 0.2590 0.6652 1
F F15 2 0.2125 0.1797 0.1641 1
F F16 2 0.7762 0.2664 0.8382 1
F F17 2 0.8906 0.0036 0.4885 1
F F18 2 0.9206 0.2280 0.3301 1
] | 1.157 | 0.055 | 0.3421 | 0.0585 |
MP | Ca3La3(BO3)5 | data_[Ca6La6B10O30]
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
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [10.6047]
_cell_length_b [10.6047]
_cell_length_c [6.4446]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Ca3La3(BO3)5]
_chemical_formula_sum '[Ca6 La6 B10 O30]'
_cell_volume [627.6542]
_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 6 0.0540 0.5270 0.7642 1
La La1 6 0.1556 0.3112 0.0795 1
B B2 6 0.1979 0.3959 0.5478 1
B B3 2 0.0000 0.0000 0.2462 1
B B4 2 0.3333 0.6667 0.0982 1
O O5 12 0.0716 0.3718 0.4463 1
O O6 6 0.0753 0.1506 0.7395 1
O O7 6 0.1809 0.5904 0.0975 1
O O8 6 0.2259 0.4519 0.7450 1
] | 4.136 | 0.0 | 0.626 | 0.0 |
MP | CrFeCoO4 | data_[Cr4Fe4Co4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Fe 1.8300 1.4000 0.8525
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [6.0340]
_cell_length_b [6.0864]
_cell_length_c [8.4751]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [CrFeCoO4]
_chemical_formula_sum '[Cr4 Fe4 Co4 O16]'
_cell_volume [311.2481]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 4 0.0000 0.0000 0.5000 1
Fe Fe1 4 0.0000 0.2500 0.1271 1
Co Co2 4 0.2500 0.2500 0.7500 1
O O3 8 0.0000 0.0056 0.7415 1
O O4 8 0.2306 0.7500 0.4958 1
] | 1.013 | 0.073 | 0.3172 | 0.0729 |
MP | CeSe2 | data_[Ce16Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [12.1376]
_cell_length_b [12.1376]
_cell_length_c [12.1376]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [CeSe2]
_chemical_formula_sum '[Ce16 Se32]'
_cell_volume [1788.1195]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 16 0.1250 0.1250 0.6250 1
Se Se1 32 0.1121 0.1121 0.3879 1
] | 1.003 | 0.096 | 0.3154 | 0.09 |
MP | KRb2InF6 | data_[K2Rb4In2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
In 1.7800 1.5500 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [6.5366]
_cell_length_b [6.5366]
_cell_length_c [9.3207]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [KRb2InF6]
_chemical_formula_sum '[K2 Rb4 In2 F12]'
_cell_volume [398.2494]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.5000 0.2500 1
K K1 2 0.0000 0.0000 0.5000 1
In In2 2 0.0000 0.0000 0.0000 1
F F3 8 0.1859 0.2632 0.0000 1
F F4 4 0.0000 0.0000 0.2257 1
] | 5.365 | 0.008 | 0.6908 | 0.0128 |
MP | CsMgBr3 | data_[Cs2Mg2Br6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mg 1.3100 1.5000 0.8600
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [7.8198]
_cell_length_b [7.8198]
_cell_length_c [6.6228]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [CsMgBr3]
_chemical_formula_sum '[Cs2 Mg2 Br6]'
_cell_volume [350.7184]
_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 0.3333 0.6667 0.7500 1
Mg Mg1 2 0.0000 0.0000 0.0000 1
Br Br2 6 0.1573 0.3146 0.2500 1
] | 4.045 | 0.0 | 0.6205 | 0.0 |
MP | PH6C2S2N(ClO2)2 | data_[P8H48C16S16N8Cl16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [24.6635]
_cell_length_b [7.8296]
_cell_length_c [11.3857]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.1169]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PH6C2S2N(ClO2)2]
_chemical_formula_sum '[P8 H48 C16 S16 N8 Cl16 O32]'
_cell_volume [2149.6751]
_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 4 0.1922 0.2458 0.9428 1
P P1 4 0.3077 0.7104 0.0434 1
H H2 4 0.0063 0.1763 0.1879 1
H H3 4 0.0448 0.1307 0.6719 1
H H4 4 0.0725 0.6197 0.5219 1
H H5 4 0.0790 0.1633 0.1851 1
H H6 4 0.1133 0.6968 0.9988 1
H H7 4 0.1459 0.6297 0.5913 1
H H8 4 0.3119 0.1720 0.7245 1
H H9 4 0.3580 0.1552 0.2059 1
H H10 4 0.3843 0.1639 0.7987 1
H H11 4 0.4551 0.6954 0.5391 1
H H12 4 0.4865 0.6010 0.0910 1
H H13 4 0.4904 0.2036 0.8282 1
C C14 4 0.0466 0.2412 0.2110 1
C C15 4 0.1136 0.6644 0.5134 1
C C16 4 0.3544 0.2066 0.7192 1
C C17 4 0.4744 0.7276 0.1171 1
S S18 4 0.0615 0.2422 0.8696 1
S S19 4 0.1306 0.5741 0.3829 1
S S20 4 0.3706 0.1083 0.5904 1
S S21 4 0.4266 0.7024 0.2124 1
N N22 4 0.1269 0.1463 0.9027 1
N N23 4 0.3687 0.6093 0.1186 1
Cl Cl24 4 0.1820 0.0474 0.3266 1
Cl Cl25 4 0.1872 0.1244 0.6001 1
Cl Cl26 4 0.2782 0.6792 0.6841 1
Cl Cl27 4 0.3398 0.5761 0.4757 1
O O28 4 0.0239 0.1232 0.9075 1
O O29 4 0.0686 0.0900 0.4222 1
O O30 4 0.0884 0.6183 0.2794 1
O O31 4 0.1881 0.6066 0.3828 1
O O32 4 0.3258 0.1371 0.4882 1
O O33 4 0.4088 0.6327 0.7452 1
O O34 4 0.4267 0.1503 0.5830 1
O O35 4 0.4473 0.5785 0.3048 1
] | 3.827 | 0.401 | 0.6069 | 0.2552 |
MP | LiInS2 | data_[Li4In4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
In 1.7800 1.5500 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [7.0161]
_cell_length_b [8.1555]
_cell_length_c [6.5552]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [LiInS2]
_chemical_formula_sum '[Li4 In4 S8]'
_cell_volume [375.0888]
_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 0.0890 0.3835 0.5708 1
In In1 4 0.0813 0.8757 0.5627 1
S S2 4 0.0784 0.8686 0.1812 1
S S3 4 0.0847 0.3746 0.1924 1
] | 2.187 | 0.0 | 0.4751 | 0.0 |
MP | Li5Ti3Mn2(PO4)6 | data_[Li5Ti3Mn2P6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.5297]
_cell_length_b [8.6078]
_cell_length_c [8.6110]
_cell_angle_alpha [62.6196]
_cell_angle_beta [63.0428]
_cell_angle_gamma [63.0852]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li5Ti3Mn2(PO4)6]
_chemical_formula_sum '[Li5 Ti3 Mn2 P6 O24]'
_cell_volume [476.0006]
_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 0.1464 0.8058 0.3347 1
Li Li1 1 0.1582 0.1575 0.1636 1
Li Li2 1 0.2436 0.6446 0.8579 1
Li Li3 1 0.3332 0.1458 0.8074 1
Li Li4 1 0.8054 0.3330 0.1476 1
Ti Ti5 1 0.3521 0.3472 0.3512 1
Ti Ti6 1 0.6452 0.6448 0.6425 1
Ti Ti7 1 0.8517 0.8567 0.8524 1
Mn Mn8 1 0.5143 0.5005 0.4943 1
Mn Mn9 1 0.9913 0.0087 0.0026 1
P P10 1 0.0493 0.4565 0.7469 1
P P11 1 0.2455 0.9469 0.5499 1
P P12 1 0.4490 0.7450 0.0417 1
P P13 1 0.5489 0.2440 0.9489 1
P P14 1 0.7462 0.0426 0.4558 1
P P15 1 0.9492 0.5490 0.2457 1
O O16 1 0.0319 0.6089 0.8075 1
O O17 1 0.0513 0.2687 0.9032 1
O O18 1 0.0964 0.9252 0.7472 1
O O19 1 0.1117 0.5076 0.3102 1
O O20 1 0.1843 0.9711 0.3989 1
O O21 1 0.2448 0.4247 0.5956 1
O O22 1 0.2613 0.9017 0.0569 1
O O23 1 0.3091 0.1055 0.5145 1
O O24 1 0.3945 0.1831 0.9752 1
O O25 1 0.3980 0.7515 0.5817 1
O O26 1 0.4312 0.5936 0.2380 1
O O27 1 0.4776 0.6743 0.8929 1
O O28 1 0.5131 0.3050 0.1099 1
O O29 1 0.5619 0.4103 0.7629 1
O O30 1 0.5976 0.2404 0.4289 1
O O31 1 0.6140 0.8043 0.9964 1
O O32 1 0.6660 0.8932 0.5053 1
O O33 1 0.7422 0.0927 0.9301 1
O O34 1 0.7596 0.5807 0.4007 1
O O35 1 0.8139 0.0068 0.6100 1
O O36 1 0.8894 0.5146 0.6765 1
O O37 1 0.9007 0.0517 0.2668 1
O O38 1 0.9506 0.7359 0.0823 1
O O39 1 0.9699 0.3967 0.1884 1
] | 0.064 | 0.102 | 0.0457 | 0.0943 |
MP | Ba4U8As2O33 | data_[Ba8U16As4O66]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
U 1.3800 1.7500 0.9913
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [15.6941]
_cell_length_b [7.1116]
_cell_length_c [14.3529]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Ba4U8As2O33]
_chemical_formula_sum '[Ba8 U16 As4 O66]'
_cell_volume [1601.9329]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.2497 0.7016 0.2493 1
Ba Ba1 2 0.0000 0.4230 0.2419 1
Ba Ba2 2 0.0000 0.5747 0.7636 1
U U3 4 0.1251 0.5001 0.5004 1
U U4 4 0.1385 0.5010 0.9964 1
U U5 4 0.2317 0.0003 0.0002 1
U U6 2 0.0000 0.9989 0.0000 1
U U7 2 0.0000 0.9999 0.5001 1
As As8 2 0.0000 0.0873 0.7481 1
As As9 2 0.0000 0.9128 0.2516 1
O O10 4 0.0872 0.7736 0.2532 1
O O11 4 0.0873 0.2261 0.7468 1
O O12 4 0.0992 0.1783 0.9851 1
O O13 4 0.1001 0.8216 0.0162 1
O O14 4 0.1218 0.9999 0.5000 1
O O15 4 0.1241 0.5546 0.6266 1
O O16 4 0.1243 0.4454 0.3738 1
O O17 4 0.1380 0.4645 0.1259 1
O O18 4 0.1471 0.5387 0.8676 1
O O19 4 0.2318 0.9791 0.8728 1
O O20 4 0.2320 0.0213 0.1274 1
O O21 4 0.2375 0.3174 0.5221 1
O O22 4 0.2377 0.6829 0.4777 1
O O23 2 0.0000 0.0636 0.1545 1
O O24 2 0.0000 0.0698 0.3451 1
O O25 2 0.0000 0.3028 0.5171 1
O O26 2 0.0000 0.5052 0.9823 1
O O27 2 0.0000 0.6970 0.4827 1
O O28 2 0.0000 0.9301 0.6546 1
O O29 2 0.0000 0.9370 0.8455 1
] | 1.582 | 0.0 | 0.4047 | 0.0 |
MP | VOF3 | data_[V4O4F12]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2922]
_cell_length_b [5.4995]
_cell_length_c [9.3305]
_cell_angle_alpha [88.8173]
_cell_angle_beta [89.9257]
_cell_angle_gamma [88.9087]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [VOF3]
_chemical_formula_sum '[V4 O4 F12]'
_cell_volume [271.4507]
_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 2 0.4317 0.2295 0.7495 1
V V1 1 0.0000 0.0000 0.0000 1
V V2 1 0.0000 0.5000 0.5000 1
O O3 2 0.1983 0.3014 0.6278 1
O O4 2 0.2778 0.0523 0.8747 1
F F5 2 0.0826 0.2607 0.0974 1
F F6 2 0.0862 0.7612 0.5965 1
F F7 2 0.2023 0.8068 0.1190 1
F F8 2 0.2795 0.5389 0.3838 1
F F9 2 0.3906 0.9922 0.3440 1
F F10 2 0.4413 0.5070 0.8402 1
] | 1.877 | 0.063 | 0.4412 | 0.0651 |
MP | Li2V3SnO8 | data_[Li8V12Sn4O32]
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
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [5.9634]
_cell_length_b [10.4456]
_cell_length_c [9.8315]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1272]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li2V3SnO8]
_chemical_formula_sum '[Li8 V12 Sn4 O32]'
_cell_volume [612.4155]
_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 0.0041 0.3336 0.1047 1
Li Li1 4 0.4959 0.4979 0.0072 1
V V2 4 0.2402 0.4124 0.7808 1
V V3 4 0.2569 0.0861 0.2861 1
V V4 4 0.4980 0.3316 0.2887 1
Sn Sn5 4 0.4975 0.8320 0.5076 1
O O6 4 0.0099 0.4826 0.6572 1
O O7 4 0.0156 0.3415 0.8956 1
O O8 4 0.2279 0.2599 0.6622 1
O O9 4 0.2386 0.9196 0.3993 1
O O10 4 0.2562 0.4186 0.3970 1
O O11 4 0.2751 0.2393 0.1628 1
O O12 4 0.4890 0.4923 0.6935 1
O O13 4 0.4954 0.3389 0.9035 1
] | 1.289 | 0.0 | 0.363 | 0.0 |
MP | Er3CrS6 | data_[Er12Cr4S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Cr 1.6600 1.4000 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [13.2172]
_cell_length_b [15.8579]
_cell_length_c [3.7434]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Er3CrS6]
_chemical_formula_sum '[Er12 Cr4 S24]'
_cell_volume [784.5980]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 4 0.0497 0.2785 0.5000 1
Er Er1 4 0.1813 0.8528 0.5000 1
Er Er2 4 0.2427 0.5987 0.0000 1
Cr Cr3 2 0.0000 0.0000 0.0000 1
Cr Cr4 2 0.0000 0.5000 0.0000 1
S S5 4 0.0217 0.0978 0.5000 1
S S6 4 0.0821 0.5760 0.5000 1
S S7 4 0.1040 0.7467 0.0000 1
S S8 4 0.1198 0.3907 0.0000 1
S S9 4 0.1813 0.9801 0.0000 1
S S10 4 0.1888 0.2103 0.0000 1
] | 0.233 | 0.003 | 0.1209 | 0.0058 |
MP | BaBiO3 | data_[Ba2Bi2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.3318]
_cell_length_b [6.2842]
_cell_length_c [7.5799]
_cell_angle_alpha [81.1439]
_cell_angle_beta [73.4446]
_cell_angle_gamma [81.4336]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BaBiO3]
_chemical_formula_sum '[Ba2 Bi2 O6]'
_cell_volume [194.2179]
_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 1 0.4989 0.2617 0.3389 1
Ba Ba1 1 0.6945 0.6789 0.6425 1
Bi Bi2 1 0.0396 0.1875 0.8578 1
Bi Bi3 1 0.4161 0.8231 0.1031 1
O O4 1 0.0617 0.5774 0.1735 1
O O5 1 0.2105 0.8968 0.4564 1
O O6 1 0.2405 0.4270 0.6493 1
O O7 1 0.6365 0.3980 0.9727 1
O O8 1 0.7487 0.6779 0.2841 1
O O9 1 0.9530 0.0716 0.5218 1
] | 0.101 | 0.947 | 0.0649 | 0.44 |
MP | SiO2 | data_[Si54O108]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [17.2946]
_cell_length_b [17.2946]
_cell_length_c [12.8961]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si54 O108]'
_cell_volume [3340.5146]
_cell_formula_units_Z [54]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 24 0.1537 0.4874 0.1217 1
Si Si1 12 0.0000 0.1831 0.3790 1
Si Si2 12 0.0000 0.3026 0.1966 1
Si Si3 6 0.0000 0.1862 0.0000 1
O O4 24 0.0892 0.4006 0.1909 1
O O5 12 0.0000 0.2395 0.1035 1
O O6 12 0.0000 0.2603 0.3084 1
O O7 12 0.0875 0.1749 0.3528 1
O O8 12 0.1266 0.4630 0.0000 1
O O9 12 0.1408 0.5704 0.1569 1
O O10 12 0.2576 0.5152 0.1395 1
O O11 6 0.0000 0.2095 0.5000 1
O O12 6 0.0877 0.1754 0.0000 1
] | 5.559 | 0.017 | 0.6998 | 0.0232 |
MP | Dy8In3Co | data_[Dy16In6Co2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
In 1.7800 1.5500 0.9400
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [10.3888]
_cell_length_b [10.3888]
_cell_length_c [6.9832]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Dy8In3Co]
_chemical_formula_sum '[Dy16 In6 Co2]'
_cell_volume [652.7106]
_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
[
Dy Dy0 6 0.0678 0.5339 0.0117 1
Dy Dy1 6 0.1773 0.3545 0.7223 1
Dy Dy2 2 0.0000 0.0000 0.0010 1
Dy Dy3 2 0.3333 0.6667 0.4018 1
In In4 6 0.1638 0.3277 0.2595 1
Co Co5 2 0.3333 0.6667 0.7888 1
] | 0.002 | 0.0 | 0.0029 | 0.0 |
MP | InH9(SO6)2 | data_[In4H36S8O48]
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
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.0867]
_cell_length_b [18.7359]
_cell_length_c [5.6477]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [InH9(SO6)2]
_chemical_formula_sum '[In4 H36 S8 O48]'
_cell_volume [1067.3321]
_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 0.0000 0.0000 0.0000 1
H H1 8 0.0652 0.5973 0.3537 1
H H2 8 0.0922 0.1000 0.6546 1
H H3 8 0.1599 0.2055 0.9741 1
H H4 8 0.1808 0.7067 0.0044 1
H H5 4 0.0017 0.7500 0.0512 1
S S6 8 0.2403 0.5915 0.7222 1
O O7 8 0.0116 0.0927 0.7531 1
O O8 8 0.0985 0.5668 0.7476 1
O O9 8 0.1769 0.0253 0.1940 1
O O10 8 0.2168 0.1312 0.4355 1
O O11 8 0.2429 0.6357 0.5056 1
O O12 4 0.1091 0.2500 0.9324 1
O O13 4 0.1305 0.7500 0.0528 1
] | 4.179 | 0.004 | 0.6285 | 0.0073 |
MP | KLaTe2 | data_[K3La3Te6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
La 1.1000 1.9500 1.1720
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.7237]
_cell_length_b [4.7237]
_cell_length_c [24.6553]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [KLaTe2]
_chemical_formula_sum '[K3 La3 Te6]'
_cell_volume [476.4462]
_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 0.5000 1
La La1 3 0.0000 0.0000 0.0000 1
Te Te2 6 0.0000 0.0000 0.2615 1
] | 1.701 | 0.0 | 0.42 | 0.0 |
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