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 | SrMg14MnO16 | data_[Sr1Mg14Mn1O16]
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
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [4.4143]
_cell_length_b [8.6920]
_cell_length_c [8.6942]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [SrMg14MnO16]
_chemical_formula_sum '[Sr1 Mg14 Mn1 O16]'
_cell_volume [333.5918]
_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 0.5000 0.0000 1
Mg Mg1 4 0.0000 0.2447 0.2573 1
Mg Mg2 2 0.5000 0.0000 0.2529 1
Mg Mg3 2 0.5000 0.2416 0.0000 1
Mg Mg4 2 0.5000 0.2487 0.5000 1
Mg Mg5 2 0.5000 0.5000 0.2597 1
Mg Mg6 1 0.0000 0.0000 0.5000 1
Mg Mg7 1 0.0000 0.5000 0.5000 1
Mn Mn8 1 0.0000 0.0000 0.0000 1
O O9 4 0.5000 0.2496 0.2497 1
O O10 2 0.0000 0.0000 0.2624 1
O O11 2 0.0000 0.2340 0.0000 1
O O12 2 0.0000 0.2471 0.5000 1
O O13 2 0.0000 0.5000 0.2718 1
O O14 1 0.5000 0.0000 0.0000 1
O O15 1 0.5000 0.0000 0.5000 1
O O16 1 0.5000 0.5000 0.0000 1
O O17 1 0.5000 0.5000 0.5000 1
] | 1.204 | 0.1 | 0.3497 | 0.0929 |
MP | CdRh2Pb | data_[Cd2Rh4Pb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Rh 2.2800 1.3500 0.7450
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.5126]
_cell_length_b [11.5651]
_cell_length_c [16.3456]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [CdRh2Pb]
_chemical_formula_sum '[Cd2 Rh4 Pb2]'
_cell_volume [1987.2800]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 2 0.0000 0.0000 0.0000 1
Rh Rh1 4 0.2412 0.5000 0.5000 1
Pb Pb2 2 0.0000 0.5000 0.5000 1
] | 0.237 | 2.122 | 0.1224 | 0.6755 |
MP | Ca2MnAs2(H2O5)2 | data_[Ca4Mn2As4H8O20]
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
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.9545]
_cell_length_b [13.1673]
_cell_length_c [5.7917]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1309]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca2MnAs2(H2O5)2]
_chemical_formula_sum '[Ca4 Mn2 As4 H8 O20]'
_cell_volume [431.5542]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.4313 0.1200 0.7584 1
Mn Mn1 2 0.0000 0.0000 0.0000 1
As As2 4 0.2239 0.6221 0.0713 1
H H3 4 0.1061 0.2104 0.9986 1
H H4 4 0.3162 0.1559 0.1949 1
O O5 4 0.0502 0.1748 0.5021 1
O O6 4 0.1963 0.1431 0.0317 1
O O7 4 0.2473 0.5381 0.8487 1
O O8 4 0.2883 0.5543 0.3418 1
O O9 4 0.4502 0.7066 0.0826 1
] | 2.276 | 0.0 | 0.4841 | 0.0 |
MP | CdI2 | data_[Cd9I18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.3327]
_cell_length_b [4.3327]
_cell_length_c [67.0775]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [CdI2]
_chemical_formula_sum '[Cd9 I18]'
_cell_volume [1090.4904]
_cell_formula_units_Z [9]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 2 0.0000 0.0000 0.2222 1
Cd Cd1 2 0.0000 0.0000 0.4445 1
Cd Cd2 2 0.3333 0.6667 0.6666 1
Cd Cd3 2 0.3333 0.6667 0.8888 1
Cd Cd4 1 0.0000 0.0000 0.0000 1
I I5 2 0.0000 0.0000 0.0853 1
I I6 2 0.0000 0.0000 0.3076 1
I I7 2 0.3333 0.6667 0.0257 1
I I8 2 0.3333 0.6667 0.3591 1
I I9 2 0.3333 0.6667 0.4703 1
I I10 2 0.3333 0.6667 0.1368 1
I I11 2 0.3333 0.6667 0.2479 1
I I12 2 0.3333 0.6667 0.5812 1
I I13 2 0.3333 0.6667 0.8035 1
] | 2.381 | 0.001 | 0.4944 | 0.0024 |
MP | NaSn2(PO4)3 | data_[Na2Sn4P6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.6154]
_cell_length_b [8.6492]
_cell_length_c [9.1378]
_cell_angle_alpha [62.1114]
_cell_angle_beta [62.1959]
_cell_angle_gamma [60.1407]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaSn2(PO4)3]
_chemical_formula_sum '[Na2 Sn4 P6 O24]'
_cell_volume [497.1229]
_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 0.1648 0.4812 0.5619 1
Sn Sn1 2 0.1470 0.6521 0.0644 1
Sn Sn2 2 0.3510 0.8533 0.4420 1
P P3 2 0.0358 0.2511 0.2473 1
P P4 2 0.2524 0.0298 0.7556 1
P P5 2 0.4604 0.5404 0.2523 1
O O6 2 0.0137 0.2901 0.0746 1
O O7 2 0.1067 0.3969 0.2273 1
O O8 2 0.1106 0.2303 0.7648 1
O O9 2 0.1573 0.7171 0.6060 1
O O10 2 0.1728 0.0506 0.2991 1
O O11 2 0.2066 0.8909 0.9392 1
O O12 2 0.2241 0.9948 0.6206 1
O O13 2 0.2584 0.6046 0.2457 1
O O14 2 0.3902 0.5108 0.9102 1
O O15 2 0.4557 0.0165 0.7027 1
O O16 2 0.4667 0.3680 0.4200 1
O O17 2 0.4793 0.6974 0.2719 1
] | 3.372 | 0.03 | 0.5762 | 0.0364 |
MP | Li2Ti(BO3)2 | data_[Li4Ti2B4O12]
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
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1537]
_cell_length_b [6.2254]
_cell_length_c [8.3205]
_cell_angle_alpha [74.9356]
_cell_angle_beta [87.1843]
_cell_angle_gamma [87.4794]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2Ti(BO3)2]
_chemical_formula_sum '[Li4 Ti2 B4 O12]'
_cell_volume [257.3367]
_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 0.1853 0.5428 0.2372 1
Li Li1 1 0.3486 0.6468 0.6008 1
Li Li2 1 0.8370 0.2676 0.3345 1
Li Li3 1 0.8430 0.5089 0.7875 1
Ti Ti4 1 0.3595 0.9970 0.2530 1
Ti Ti5 1 0.6537 0.0117 0.7534 1
B B6 1 0.1663 0.1341 0.5530 1
B B7 1 0.3424 0.3060 0.9074 1
B B8 1 0.6732 0.6894 0.0871 1
B B9 1 0.8432 0.8164 0.4342 1
O O10 1 0.1161 0.8010 0.4003 1
O O11 1 0.2072 0.4460 0.7935 1
O O12 1 0.2427 0.2295 0.3909 1
O O13 1 0.2642 0.2249 0.0754 1
O O14 1 0.3318 0.0102 0.6703 1
O O15 1 0.4331 0.7761 0.1374 1
O O16 1 0.5985 0.2260 0.8663 1
O O17 1 0.7061 0.9849 0.3157 1
O O18 1 0.7242 0.7001 0.5747 1
O O19 1 0.7308 0.7541 0.9123 1
O O20 1 0.8257 0.5516 0.1928 1
O O21 1 0.9033 0.1478 0.5952 1
] | 2.793 | 0.098 | 0.5314 | 0.0914 |
MP | Na2PtO2 | data_[Na4Pt2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.1805]
_cell_length_b [4.6383]
_cell_length_c [9.6070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Na2PtO2]
_chemical_formula_sum '[Na4 Pt2 O4]'
_cell_volume [141.7269]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.3225 1
Pt Pt1 2 0.0000 0.0000 0.0000 1
O O2 4 0.0000 0.5000 0.3614 1
] | 1.463 | 0.0 | 0.3885 | 0.0 |
MP | Cd2AsO4F | data_[Cd16As8O32F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.5441]
_cell_length_b [6.9895]
_cell_length_c [10.9658]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.6067]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cd2AsO4F]
_chemical_formula_sum '[Cd16 As8 O32 F8]'
_cell_volume [959.4450]
_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 8 0.0525 0.2603 0.4905 1
Cd Cd1 8 0.1536 0.1049 0.8485 1
As As2 8 0.1771 0.5938 0.8069 1
O O3 8 0.0822 0.4638 0.1356 1
O O4 8 0.1305 0.2123 0.3574 1
O O5 8 0.1936 0.4118 0.9221 1
O O6 8 0.2047 0.1506 0.6852 1
F F7 8 0.0117 0.0880 0.8894 1
] | 1.705 | 0.0 | 0.4205 | 0.0 |
MP | Ca3(BN2)2 | data_[Ca18B12N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
B 2.0400 0.8500 0.4100
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [7.3983]
_cell_length_b [10.4913]
_cell_length_c [10.2809]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Ca3(BN2)2]
_chemical_formula_sum '[Ca18 B12 N24]'
_cell_volume [797.9794]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.0038 0.7399 0.2534 1
Ca Ca1 4 0.2488 0.7409 0.5000 1
Ca Ca2 2 0.0000 0.0000 0.0000 1
Ca Ca3 2 0.0000 0.0000 0.5000 1
Ca Ca4 2 0.0000 0.5000 0.0000 1
B B5 8 0.2391 0.0045 0.2559 1
B B6 4 0.2447 0.2399 0.5000 1
N N7 8 0.2108 0.1029 0.1759 1
N N8 8 0.2350 0.4083 0.1595 1
N N9 4 0.0646 0.2270 0.5000 1
N N10 4 0.0738 0.7477 0.0000 1
] | 2.683 | 0.002 | 0.5219 | 0.0042 |
MP | Sm2MgS4 | data_[Sm8Mg4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Mg 1.3100 1.5000 0.8600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [8.2762]
_cell_length_b [8.2762]
_cell_length_c [8.6937]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Sm2MgS4]
_chemical_formula_sum '[Sm8 Mg4 S16]'
_cell_volume [595.4860]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 8 0.1322 0.2500 0.6250 1
Mg Mg1 4 0.0000 0.0000 0.0000 1
S S2 16 0.0682 0.1974 0.3091 1
] | 2.142 | 0.077 | 0.4704 | 0.076 |
MP | CaV8O24 | data_[Ca1V8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [11.6000]
_cell_length_b [3.7249]
_cell_length_c [11.7222]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.5020]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [CaV8O24]
_chemical_formula_sum '[Ca1 V8 O24]'
_cell_volume [492.5019]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.5609 0.5000 0.4876 1
V V1 1 0.1404 0.5000 0.5995 1
V V2 1 0.1435 0.0000 0.8068 1
V V3 1 0.1438 0.0000 0.1015 1
V V4 1 0.1451 0.5000 0.3066 1
V V5 1 0.8526 0.0000 0.1920 1
V V6 1 0.8584 0.0000 0.9007 1
V V7 1 0.8614 0.5000 0.7015 1
V V8 1 0.8625 0.5000 0.4035 1
O O9 1 0.0861 0.5000 0.4385 1
O O10 1 0.0906 0.0000 0.9424 1
O O11 1 0.1083 0.5000 0.7639 1
O O12 1 0.1120 0.0000 0.2662 1
O O13 1 0.1159 0.0000 0.6310 1
O O14 1 0.1172 0.5000 0.1329 1
O O15 1 0.2818 0.5000 0.6176 1
O O16 1 0.2845 0.0000 0.8530 1
O O17 1 0.2852 0.0000 0.1209 1
O O18 1 0.2862 0.5000 0.3552 1
O O19 1 0.4627 0.0000 0.5270 1
O O20 1 0.4639 0.0000 0.4106 1
O O21 1 0.4950 0.5000 0.1737 1
O O22 1 0.5007 0.5000 0.8283 1
O O23 1 0.7118 0.0000 0.1442 1
O O24 1 0.7156 0.5000 0.6473 1
O O25 1 0.7166 0.0000 0.8788 1
O O26 1 0.7172 0.5000 0.3891 1
O O27 1 0.8843 0.0000 0.3675 1
O O28 1 0.8870 0.5000 0.8770 1
O O29 1 0.8904 0.5000 0.2356 1
O O30 1 0.9041 0.0000 0.7453 1
O O31 1 0.9146 0.0000 0.0625 1
O O32 1 0.9183 0.5000 0.5564 1
] | 0.368 | 0.586 | 0.1668 | 0.3279 |
MP | CrSi2 | data_[Cr3Si6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [P6_422]
_cell_length_a [4.4103]
_cell_length_b [4.4103]
_cell_length_c [6.3705]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [181]
_chemical_formula_structural [CrSi2]
_chemical_formula_sum '[Cr3 Si6]'
_cell_volume [107.3086]
_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
[
Cr Cr0 3 0.0000 0.5000 0.3333 1
Si Si1 6 0.1662 0.3323 0.0000 1
] | 0.364 | 0.021 | 0.1656 | 0.0275 |
MP | Na2H5RuN5O12 | data_[Na8H20Ru4N20O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
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 [C2/m]
_cell_length_a [13.0727]
_cell_length_b [14.8047]
_cell_length_c [7.5229]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.8002]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na2H5RuN5O12]
_chemical_formula_sum '[Na8 H20 Ru4 N20 O48]'
_cell_volume [1237.4089]
_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 0.1087 0.5000 1
Na Na1 4 0.2500 0.2500 0.5000 1
H H2 8 0.0070 0.2095 0.1867 1
H H3 8 0.0393 0.2826 0.7263 1
H H4 4 0.0436 0.0000 0.8568 1
Ru Ru5 4 0.2368 0.5000 0.9968 1
N N6 8 0.2158 0.3967 0.1726 1
N N7 8 0.2310 0.1007 0.1711 1
N N8 4 0.0803 0.5000 0.8109 1
O O9 8 0.0167 0.2315 0.3170 1
O O10 8 0.1281 0.1101 0.1398 1
O O11 8 0.1292 0.3439 0.0809 1
O O12 8 0.1835 0.3510 0.6971 1
O O13 8 0.2108 0.1109 0.6342 1
O O14 4 0.0227 0.5000 0.3110 1
O O15 4 0.0888 0.0000 0.7861 1
] | 2.125 | 0.074 | 0.4686 | 0.0737 |
MP | P2Os4C15O13F6 | data_[P16Os32C120O104F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Os 2.2000 1.3000 0.6730
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [18.4156]
_cell_length_b [9.9165]
_cell_length_c [29.9848]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.8804]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [P2Os4C15O13F6]
_chemical_formula_sum '[P16 Os32 C120 O104 F48]'
_cell_volume [5436.3453]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 8 0.1477 0.3510 0.8498 1
P P1 8 0.2261 0.4595 0.4143 1
Os Os2 8 0.0340 0.3791 0.8842 1
Os Os3 8 0.1092 0.3551 0.3975 1
Os Os4 8 0.2139 0.4447 0.3326 1
Os Os5 8 0.2318 0.1727 0.1086 1
C C6 8 0.0027 0.1952 0.8738 1
C C7 8 0.0112 0.4381 0.6755 1
C C8 8 0.0247 0.2895 0.3598 1
C C9 8 0.0491 0.4514 0.5895 1
C C10 8 0.0682 0.3428 0.4522 1
C C11 8 0.0859 0.3463 0.9441 1
C C12 8 0.1312 0.2190 0.8029 1
C C13 8 0.1317 0.1418 0.0826 1
C C14 8 0.1383 0.3600 0.2928 1
C C15 8 0.1496 0.1787 0.3999 1
C C16 8 0.1965 0.1475 0.5545 1
C C17 8 0.2009 0.3040 0.1501 1
C C18 8 0.2210 0.2084 0.6655 1
C C19 8 0.2336 0.0299 0.2112 1
C C20 8 0.2489 0.3012 0.0644 1
O O21 8 0.0165 0.0850 0.6331 1
O O22 8 0.0253 0.2437 0.1624 1
O O23 8 0.0401 0.4711 0.7100 1
O O24 8 0.0449 0.3344 0.4865 1
O O25 8 0.0718 0.1309 0.0660 1
O O26 8 0.0945 0.3074 0.2675 1
O O27 8 0.0981 0.4994 0.0748 1
O O28 8 0.1141 0.3238 0.9800 1
O O29 8 0.1679 0.0666 0.4001 1
O O30 8 0.1808 0.3829 0.1744 1
O O31 8 0.1811 0.2991 0.6662 1
O O32 8 0.2027 0.0765 0.2391 1
O O33 8 0.2402 0.1231 0.9636 1
F F34 8 0.0662 0.2417 0.7766 1
F F35 8 0.1280 0.0914 0.8197 1
F F36 8 0.1335 0.1452 0.5743 1
F F37 8 0.1800 0.0985 0.5120 1
F F38 8 0.1848 0.2203 0.7749 1
F F39 8 0.2154 0.2796 0.5510 1
] | 2.595 | 0.305 | 0.5142 | 0.2112 |
MP | KClO2 | data_[K4Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [6.2000]
_cell_length_b [6.6115]
_cell_length_c [7.5665]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [KClO2]
_chemical_formula_sum '[K4 Cl4 O8]'
_cell_volume [310.1608]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0000 0.0000 1
Cl Cl1 4 0.0000 0.4654 0.7500 1
O O2 8 0.2087 0.3262 0.7500 1
] | 2.309 | 0.338 | 0.4874 | 0.2269 |
MP | KCo(CO)4 | data_[K4Co4C16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Co 1.8800 1.3500 0.7683
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.7383]
_cell_length_b [11.3568]
_cell_length_c [12.1544]
_cell_angle_alpha [97.8315]
_cell_angle_beta [103.5428]
_cell_angle_gamma [104.5767]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KCo(CO)4]
_chemical_formula_sum '[K4 Co4 C16 O16]'
_cell_volume [729.0567]
_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 1 0.0662 0.7864 0.9390 1
K K1 1 0.3362 0.7137 0.5559 1
K K2 1 0.6646 0.2902 0.4447 1
K K3 1 0.9425 0.2145 0.0587 1
Co Co4 1 0.3327 0.0102 0.7558 1
Co Co5 1 0.4346 0.5112 0.2557 1
Co Co6 1 0.5723 0.4903 0.7438 1
Co Co7 1 0.6670 0.9916 0.2446 1
C C8 1 0.0451 0.8998 0.6879 1
C C9 1 0.2315 0.4625 0.3372 1
C C10 1 0.2520 0.1242 0.8371 1
C C11 1 0.2777 0.5810 0.1546 1
C C12 1 0.2985 0.3755 0.6630 1
C C13 1 0.4328 0.0384 0.1598 1
C C14 1 0.4606 0.0800 0.6553 1
C C15 1 0.4635 0.6010 0.8123 1
C C16 1 0.5435 0.9216 0.3463 1
C C17 1 0.5453 0.3998 0.1895 1
C C18 1 0.5670 0.9621 0.8391 1
C C19 1 0.7096 0.6242 0.3386 1
C C20 1 0.7278 0.4206 0.8457 1
C C21 1 0.7394 0.8757 0.1619 1
C C22 1 0.7654 0.5373 0.6576 1
C C23 1 0.9562 0.1016 0.3107 1
O O24 1 0.0933 0.4358 0.3943 1
O O25 1 0.1103 0.2998 0.6100 1
O O26 1 0.1597 0.1711 0.3521 1
O O27 1 0.1707 0.6298 0.0893 1
O O28 1 0.1912 0.2008 0.8884 1
O O29 1 0.2636 0.0610 0.0988 1
O O30 1 0.3756 0.6713 0.8560 1
O O31 1 0.4588 0.8691 0.4112 1
O O32 1 0.5504 0.1299 0.5904 1
O O33 1 0.6348 0.3289 0.1476 1
O O34 1 0.7347 0.9353 0.8965 1
O O35 1 0.7940 0.7979 0.1087 1
O O36 1 0.8211 0.3688 0.9122 1
O O37 1 0.8419 0.8311 0.6443 1
O O38 1 0.8977 0.5608 0.5973 1
O O39 1 0.8991 0.6996 0.3907 1
] | 3.733 | 0.36 | 0.6008 | 0.237 |
MP | K3B12H12Br | data_[K9B36H36Br3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [10.1969]
_cell_length_b [10.1969]
_cell_length_c [11.1161]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [K3B12H12Br]
_chemical_formula_sum '[K9 B36 H36 Br3]'
_cell_volume [1000.9708]
_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 9 0.0000 0.5000 0.0000 1
B B1 18 0.0580 0.1159 0.8791 1
B B2 18 0.0941 0.1881 0.0288 1
H H3 18 0.0115 0.5058 0.7173 1
H H4 18 0.0988 0.1976 0.7927 1
Br Br5 3 0.0000 0.0000 0.5000 1
] | 4.787 | 0.085 | 0.6622 | 0.082 |
MP | Li5MnOF5 | data_[Li5Mn1O1F5]
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
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.2981]
_cell_length_b [3.2981]
_cell_length_c [14.9251]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Li5MnOF5]
_chemical_formula_sum '[Li5 Mn1 O1 F5]'
_cell_volume [140.5939]
_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 0.3374 1
Li Li1 1 0.0000 0.0000 0.6600 1
Li Li2 1 0.3333 0.6667 0.1775 1
Li Li3 1 0.3333 0.6667 0.4989 1
Li Li4 1 0.3333 0.6667 0.8208 1
Mn Mn5 1 0.0000 0.0000 0.9913 1
O O6 1 0.3333 0.6667 0.9539 1
F F7 1 0.0000 0.0000 0.1447 1
F F8 1 0.0000 0.0000 0.4647 1
F F9 1 0.0000 0.0000 0.7865 1
F F10 1 0.3333 0.6667 0.3041 1
F F11 1 0.3333 0.6667 0.6263 1
] | 0.6 | 0.07 | 0.2308 | 0.0706 |
MP | Pr3Cr10N11 | data_[Pr24Cr80N88]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Cr 1.6600 1.4000 0.9400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [12.8671]
_cell_length_b [12.8671]
_cell_length_c [12.8671]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Pr3Cr10N11]
_chemical_formula_sum '[Pr24 Cr80 N88]'
_cell_volume [2130.3270]
_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
[
Pr Pr0 24 0.0000 0.0000 0.3016 1
Cr Cr1 48 0.1016 0.2500 0.2500 1
Cr Cr2 32 0.0958 0.0958 0.0958 1
N N3 48 0.0000 0.1724 0.1724 1
N N4 32 0.1471 0.1471 0.3529 1
N N5 4 0.0000 0.0000 0.0000 1
N N6 4 0.0000 0.0000 0.5000 1
] | 0.055 | 0.117 | 0.0406 | 0.1046 |
MP | Li4Ti5Co3O16 | data_[Li8Ti10Co6O32]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.0244]
_cell_length_b [5.8552]
_cell_length_c [9.5155]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3667]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Ti5Co3O16]
_chemical_formula_sum '[Li8 Ti10 Co6 O32]'
_cell_volume [558.4924]
_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 0.0043 0.0000 0.4954 1
Li Li1 2 0.0114 0.0000 0.9919 1
Li Li2 2 0.1651 0.5000 0.4019 1
Li Li3 2 0.3336 0.0000 0.8922 1
Ti Ti4 4 0.4064 0.2450 0.2211 1
Ti Ti5 2 0.1541 0.5000 0.9942 1
Ti Ti6 2 0.3247 0.5000 0.7265 1
Ti Ti7 2 0.3334 0.0000 0.5035 1
Co Co8 4 0.0863 0.2573 0.7119 1
Co Co9 2 0.1727 0.0000 0.2092 1
O O10 4 0.0798 0.2602 0.0911 1
O O11 4 0.2410 0.2761 0.8372 1
O O12 4 0.2675 0.2318 0.3492 1
O O13 4 0.4205 0.2458 0.5974 1
O O14 2 0.0031 0.0000 0.3049 1
O O15 2 0.0038 0.0000 0.8035 1
O O16 2 0.0215 0.5000 0.8301 1
O O17 2 0.1663 0.5000 0.6068 1
O O18 2 0.1684 0.0000 0.6009 1
O O19 2 0.3331 0.5000 0.0958 1
O O20 2 0.3392 0.0000 0.1015 1
O O21 2 0.4840 0.0000 0.3351 1
] | 0.537 | 0.064 | 0.2148 | 0.0659 |
MP | MgH2(SO4)2 | data_[Mg2H4S4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.0979]
_cell_length_b [10.6412]
_cell_length_c [9.6837]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.4231]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MgH2(SO4)2]
_chemical_formula_sum '[Mg2 H4 S4 O16]'
_cell_volume [466.2895]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.0000 0.0000 1
H H1 4 0.4912 0.6836 0.8223 1
S S2 4 0.3080 0.6013 0.2715 1
O O3 4 0.0677 0.5631 0.3068 1
O O4 4 0.2593 0.6503 0.6055 1
O O5 4 0.2774 0.6907 0.7523 1
O O6 4 0.3997 0.1080 0.0901 1
] | 1.837 | 0.622 | 0.4365 | 0.3406 |
MP | Na5ReO6 | data_[Na10Re2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Re 1.9000 1.3500 0.7125
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.7498]
_cell_length_b [9.8416]
_cell_length_c [5.6718]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.8703]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na5ReO6]
_chemical_formula_sum '[Na10 Re2 O12]'
_cell_volume [299.8919]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.1709 0.5000 1
Na Na1 4 0.0000 0.3335 0.0000 1
Na Na2 2 0.0000 0.5000 0.5000 1
Re Re3 2 0.0000 0.0000 0.0000 1
O O4 8 0.2080 0.1382 0.2140 1
O O5 4 0.2031 0.0000 0.7977 1
] | 2.248 | 0.0 | 0.4813 | 0.0 |
MP | KPSO2 | data_[K12P12S12O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [11.3443]
_cell_length_b [8.1905]
_cell_length_c [13.8700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [KPSO2]
_chemical_formula_sum '[K12 P12 S12 O24]'
_cell_volume [1288.7366]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0052 0.1879 0.4971 1
K K1 4 0.0780 0.6850 0.6700 1
K K2 4 0.0817 0.6756 0.3261 1
P P3 4 0.1630 0.2061 0.9976 1
P P4 4 0.2072 0.5183 0.1052 1
P P5 4 0.2091 0.5162 0.8888 1
S S6 4 0.1615 0.0684 0.3009 1
S S7 4 0.1650 0.0732 0.6940 1
S S8 4 0.2468 0.5023 0.4998 1
O O9 4 0.0308 0.1987 0.9966 1
O O10 4 0.0833 0.5718 0.1283 1
O O11 4 0.0856 0.5706 0.8648 1
O O12 4 0.2090 0.3194 0.0884 1
O O13 4 0.2102 0.3174 0.9062 1
O O14 4 0.2448 0.5824 0.9971 1
] | 4.172 | 0.01 | 0.6281 | 0.0152 |
MP | Ga2Te2MoO10 | data_[Ga8Te8Mo4O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.9650]
_cell_length_b [6.1613]
_cell_length_c [15.3024]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ga2Te2MoO10]
_chemical_formula_sum '[Ga8 Te8 Mo4 O40]'
_cell_volume [845.2463]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 8 0.0061 0.0044 0.3522 1
Te Te1 4 0.1881 0.7500 0.1842 1
Te Te2 4 0.2457 0.2500 0.0084 1
Mo Mo3 4 0.1745 0.7500 0.8357 1
O O4 8 0.0910 0.5288 0.8891 1
O O5 8 0.1670 0.5144 0.2657 1
O O6 8 0.1751 0.5169 0.5758 1
O O7 4 0.0853 0.7500 0.7247 1
O O8 4 0.0962 0.2500 0.7038 1
O O9 4 0.0964 0.7500 0.4233 1
O O10 4 0.1254 0.2500 0.3953 1
] | 3.216 | 0.0 | 0.5648 | 0.0 |
MP | Nb3S5 | data_[Nb6S10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.8642]
_cell_length_b [7.1905]
_cell_length_c [7.9510]
_cell_angle_alpha [108.0617]
_cell_angle_beta [97.0947]
_cell_angle_gamma [105.8104]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Nb3S5]
_chemical_formula_sum '[Nb6 S10]'
_cell_volume [298.6547]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 1 0.0024 0.9946 0.0019 1
Nb Nb1 1 0.1971 0.3980 0.3974 1
Nb Nb2 1 0.4009 0.7937 0.8008 1
Nb Nb3 1 0.5978 0.2038 0.2039 1
Nb Nb4 1 0.6745 0.5210 0.9836 1
Nb Nb5 1 0.7949 0.5975 0.6056 1
S S6 1 0.0521 0.6409 0.9060 1
S S7 1 0.0981 0.9505 0.6993 1
S S8 1 0.2321 0.0465 0.3049 1
S S9 1 0.3010 0.3562 0.0945 1
S S10 1 0.4143 0.4257 0.6917 1
S S11 1 0.5012 0.7541 0.5002 1
S S12 1 0.6319 0.8556 0.1160 1
S S13 1 0.7025 0.1543 0.8955 1
S S14 1 0.8307 0.2459 0.5020 1
S S15 1 0.9013 0.5595 0.2981 1
] | 0.066 | 0.0 | 0.0468 | 0.0 |
MP | BaNaP | data_[Ba3Na3P3]
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
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [8.0062]
_cell_length_b [8.0062]
_cell_length_c [4.6998]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [BaNaP]
_chemical_formula_sum '[Ba3 Na3 P3]'
_cell_volume [260.8909]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 3 0.0000 0.5884 0.5000 1
Na Na1 3 0.0000 0.2421 0.0000 1
P P2 2 0.3333 0.6667 0.0000 1
P P3 1 0.0000 0.0000 0.5000 1
] | 0.856 | 0.0 | 0.2874 | 0.0 |
MP | Li5FeO4 | data_[Li40Fe8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.2579]
_cell_length_b [9.3103]
_cell_length_c [9.3010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Li5FeO4]
_chemical_formula_sum '[Li40 Fe8 O32]'
_cell_volume [801.6816]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1035 0.6562 0.1178 1
Li Li1 8 0.1068 0.1469 0.8725 1
Li Li2 8 0.1247 0.6203 0.8535 1
Li Li3 8 0.1425 0.1070 0.6113 1
Li Li4 8 0.1623 0.6185 0.3902 1
Fe Fe5 8 0.1180 0.1163 0.1458 1
O O6 8 0.0009 0.2434 0.0325 1
O O7 8 0.0167 0.5042 0.2490 1
O O8 8 0.2409 0.2460 0.2480 1
O O9 8 0.2457 0.0341 0.0060 1
] | 3.084 | 0.0 | 0.5548 | 0.0 |
MP | CrPO4 | data_[Cr8P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [Pbca]
_cell_length_a [5.9760]
_cell_length_b [7.7128]
_cell_length_c [11.1007]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [CrPO4]
_chemical_formula_sum '[Cr8 P8 O32]'
_cell_volume [511.6488]
_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
[
Cr Cr0 8 0.1071 0.6712 0.5667 1
P P1 8 0.1066 0.5518 0.8570 1
O O2 8 0.0114 0.6228 0.1451 1
O O3 8 0.0319 0.2022 0.5789 1
O O4 8 0.1772 0.0360 0.9413 1
O O5 8 0.1782 0.5978 0.7307 1
] | 2.006 | 0.116 | 0.4558 | 0.104 |
MP | Rb5CeCu2(NO2)12 | data_[Rb10Ce2Cu4N24O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ce 1.1200 1.8500 1.0800
Cu 1.9000 1.3500 0.8200
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pn-3]
_cell_length_a [10.9868]
_cell_length_b [10.9868]
_cell_length_c [10.9868]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [201]
_chemical_formula_structural [Rb5CeCu2(NO2)12]
_chemical_formula_sum '[Rb10 Ce2 Cu4 N24 O48]'
_cell_volume [1326.2026]
_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 6 0.0000 0.0000 0.5000 1
Rb Rb1 4 0.2500 0.2500 0.7500 1
Ce Ce2 2 0.0000 0.0000 0.0000 1
Cu Cu3 4 0.2500 0.2500 0.2500 1
N N4 24 0.0566 0.2410 0.2444 1
O O5 24 0.0010 0.3389 0.7454 1
O O6 24 0.0015 0.1466 0.7894 1
] | 0.067 | 0.241 | 0.0473 | 0.1786 |
MP | V6O11F | data_[V6O11F1]
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 [P1]
_cell_length_a [4.6161]
_cell_length_b [5.5310]
_cell_length_c [7.5322]
_cell_angle_alpha [85.8131]
_cell_angle_beta [89.2211]
_cell_angle_gamma [89.0106]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [V6O11F]
_chemical_formula_sum '[V6 O11 F1]'
_cell_volume [191.7543]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 1 0.0079 0.0047 0.0082 1
V V1 1 0.4811 0.4819 0.9901 1
V V2 1 0.4920 0.1692 0.3339 1
V V3 1 0.5232 0.8474 0.6736 1
V V4 1 0.9807 0.6655 0.3113 1
V V5 1 0.9844 0.3210 0.6623 1
O O6 1 0.2013 0.3072 0.8990 1
O O7 1 0.2077 0.9626 0.2433 1
O O8 1 0.3011 0.1397 0.5742 1
O O9 1 0.3048 0.4644 0.2322 1
O O10 1 0.3130 0.8004 0.8874 1
O O11 1 0.6917 0.2038 0.1038 1
O O12 1 0.6950 0.8637 0.4463 1
O O13 1 0.7127 0.5364 0.7644 1
O O14 1 0.7972 0.6915 0.1081 1
O O15 1 0.8020 0.3659 0.4317 1
O O16 1 0.8096 0.0415 0.7709 1
F F17 1 0.1948 0.6333 0.5594 1
] | 0.575 | 0.053 | 0.2246 | 0.0569 |
MP | Ca2ZrTi(GeO5)2 | data_[Ca2Zr1Ti1Ge2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Zr 1.3300 1.5500 0.8600
Ti 1.5400 1.4000 0.8517
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.6820]
_cell_length_b [5.7348]
_cell_length_c [7.4074]
_cell_angle_alpha [104.1309]
_cell_angle_beta [104.0702]
_cell_angle_gamma [105.8888]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca2ZrTi(GeO5)2]
_chemical_formula_sum '[Ca2 Zr1 Ti1 Ge2 O10]'
_cell_volume [212.3291]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.1827 0.8330 0.7585 1
Zr Zr1 1 0.5000 0.5000 0.5000 1
Ti Ti2 1 0.5000 0.5000 0.0000 1
Ge Ge3 2 0.1680 0.8133 0.2451 1
O O4 2 0.1409 0.2466 0.9229 1
O O5 2 0.1734 0.6065 0.3883 1
O O6 2 0.2302 0.1220 0.4088 1
O O7 2 0.3885 0.8085 0.1102 1
O O8 2 0.4243 0.5728 0.7620 1
] | 3.015 | 0.009 | 0.5494 | 0.014 |
MP | Er4BClO7 | data_[Er16B4Cl4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
B 2.0400 0.8500 0.4100
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 [8.5474]
_cell_length_b [8.0080]
_cell_length_c [12.1945]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.7429]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Er4BClO7]
_chemical_formula_sum '[Er16 B4 Cl4 O28]'
_cell_volume [724.7275]
_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 0.1819 0.1144 0.2205 1
Er Er1 4 0.2022 0.6250 0.2210 1
Er Er2 4 0.4245 0.1178 0.5911 1
Er Er3 4 0.4305 0.6385 0.5810 1
B B4 4 0.1317 0.6312 0.9143 1
Cl Cl5 4 0.1185 0.1499 0.9680 1
O O6 4 0.0632 0.0034 0.3343 1
O O7 4 0.1153 0.7092 0.3668 1
O O8 4 0.2268 0.6101 0.0440 1
O O9 4 0.3084 0.1369 0.7249 1
O O10 4 0.3199 0.6177 0.7166 1
O O11 4 0.4252 0.1215 0.4067 1
O O12 4 0.4586 0.6224 0.4023 1
] | 4.759 | 0.0 | 0.6608 | 0.0 |
MP | Sr4Al6CrO16 | data_[Sr8Al12Cr2O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Al 1.6100 1.2500 0.6750
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [9.5312]
_cell_length_b [9.5312]
_cell_length_c [9.5729]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [Sr4Al6CrO16]
_chemical_formula_sum '[Sr8 Al12 Cr2 O32]'
_cell_volume [869.6427]
_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 8 0.2439 0.2561 0.2500 1
Al Al1 8 0.0000 0.2505 0.5021 1
Al Al2 2 0.0000 0.5000 0.2500 1
Al Al3 2 0.0000 0.5000 0.7500 1
Cr Cr4 2 0.0000 0.0000 0.0000 1
O O5 8 0.0000 0.1429 0.1020 1
O O6 8 0.0000 0.3379 0.6629 1
O O7 8 0.0000 0.3433 0.3444 1
O O8 8 0.1602 0.1602 0.5000 1
] | 2.633 | 0.007 | 0.5176 | 0.0115 |
MP | SbS(BrF2)3 | data_[Sb4S4Br12F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.3634]
_cell_length_b [9.8117]
_cell_length_c [12.6963]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.7189]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SbS(BrF2)3]
_chemical_formula_sum '[Sb4 S4 Br12 F24]'
_cell_volume [1034.6843]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.2045 0.7277 0.5613 1
S S1 4 0.2065 0.1969 0.2127 1
Br Br2 4 0.2067 0.0964 0.7753 1
Br Br3 4 0.2630 0.0660 0.3516 1
Br Br4 4 0.4223 0.1894 0.1306 1
F F5 4 0.0002 0.7216 0.9869 1
F F6 4 0.1220 0.5521 0.5943 1
F F7 4 0.1403 0.7000 0.1906 1
F F8 4 0.2699 0.6560 0.4310 1
F F9 4 0.2916 0.5970 0.0277 1
F F10 4 0.4114 0.6789 0.6325 1
] | 2.532 | 0.0 | 0.5085 | 0.0 |
MP | Sr2CaMoO6 | data_[Sr4Ca2Mo2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [5.8109]
_cell_length_b [8.3359]
_cell_length_c [6.1330]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Sr2CaMoO6]
_chemical_formula_sum '[Sr4 Ca2 Mo2 O12]'
_cell_volume [297.0775]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.2685 0.8032 1
Ca Ca1 2 0.0000 0.5000 0.2783 1
Mo Mo2 2 0.0000 0.0000 0.2353 1
O O3 4 0.0000 0.2324 0.2178 1
O O4 4 0.2315 0.0000 0.9937 1
O O5 4 0.2469 0.0000 0.4375 1
] | 2.348 | 0.065 | 0.4912 | 0.0667 |
MP | SbIF10 | data_[Sb8I8F80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
I 2.6600 1.4000 1.2733
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Ibca]
_cell_length_a [8.3862]
_cell_length_b [8.4506]
_cell_length_c [21.3465]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [73]
_chemical_formula_structural [SbIF10]
_chemical_formula_sum '[Sb8 I8 F80]'
_cell_volume [1512.7903]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 8 0.0000 0.2500 0.0860 1
I I1 8 0.0000 0.2500 0.3505 1
F F2 16 0.0436 0.0251 0.5850 1
F F3 16 0.1214 0.1320 0.7953 1
F F4 16 0.1530 0.0950 0.3275 1
F F5 16 0.2271 0.2071 0.0854 1
F F6 8 0.0000 0.2500 0.1749 1
F F7 8 0.0000 0.2500 0.4970 1
] | 4.068 | 0.007 | 0.6219 | 0.0115 |
MP | NaSbS2 | data_[Na4Sb4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.8688]
_cell_length_b [5.5881]
_cell_length_c [5.9423]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.7594]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NaSbS2]
_chemical_formula_sum '[Na4 Sb4 S8]'
_cell_volume [384.8593]
_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 0.1263 0.5000 0.8646 1
Sb Sb1 4 0.1314 0.0000 0.4106 1
S S2 4 0.1183 0.0000 0.8099 1
S S3 4 0.1373 0.5000 0.3676 1
] | 0.453 | 0.023 | 0.1921 | 0.0295 |
MP | NaPrO2 | data_[Na4Pr4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Pr 1.1300 1.8500 1.0600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [4.7969]
_cell_length_b [4.7969]
_cell_length_c [11.2690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [NaPrO2]
_chemical_formula_sum '[Na4 Pr4 O8]'
_cell_volume [259.2996]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.0000 1
Pr Pr1 4 0.0000 0.0000 0.5000 1
O O2 8 0.0000 0.0000 0.2829 1
] | 3.196 | 0.0 | 0.5633 | 0.0 |
MP | InGaS3 | data_[In6Ga6S18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_1]
_cell_length_a [6.8436]
_cell_length_b [6.8436]
_cell_length_c [18.3627]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [169]
_chemical_formula_structural [InGaS3]
_chemical_formula_sum '[In6 Ga6 S18]'
_cell_volume [744.7892]
_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
[
In In0 6 0.0070 0.6812 0.6583 1
Ga Ga1 6 0.0119 0.3403 0.7972 1
S S2 6 0.0062 0.3051 0.6699 1
S S3 6 0.0427 0.3561 0.3042 1
S S4 6 0.0434 0.6654 0.5123 1
] | 2.094 | 0.0 | 0.4653 | 0.0 |
MP | La(ZnP)3 | data_[La2Zn6P6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.0814]
_cell_length_b [4.0814]
_cell_length_c [20.2046]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [La(ZnP)3]
_chemical_formula_sum '[La2 Zn6 P6]'
_cell_volume [291.4678]
_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 2 0.0000 0.0000 0.0000 1
Zn Zn1 4 0.3333 0.6667 0.1299 1
Zn Zn2 2 0.3333 0.6667 0.7500 1
P P3 4 0.3333 0.6667 0.5882 1
P P4 2 0.3333 0.6667 0.2500 1
] | 0.236 | 0.0 | 0.122 | 0.0 |
MP | Li2VBO4 | data_[Li4V2B2O8]
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
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [5.8686]
_cell_length_b [5.4473]
_cell_length_c [4.7182]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Li2VBO4]
_chemical_formula_sum '[Li4 V2 B2 O8]'
_cell_volume [150.8304]
_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 0.2457 0.8417 0.4899 1
V V1 2 0.0000 0.6362 0.9832 1
B B2 2 0.0000 0.3227 0.5041 1
O O3 4 0.2113 0.1931 0.4030 1
O O4 2 0.0000 0.3188 0.8198 1
O O5 2 0.0000 0.5895 0.4069 1
] | 2.182 | 0.11 | 0.4746 | 0.0999 |
MP | Ti2FeMo | data_[Ti4Fe2Mo2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [8.8912]
_cell_length_b [11.0377]
_cell_length_c [15.7833]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ti2FeMo]
_chemical_formula_sum '[Ti4 Fe2 Mo2]'
_cell_volume [1548.9429]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.2455 0.0000 0.0000 1
Fe Fe1 2 0.0000 0.0000 0.0000 1
Mo Mo2 2 0.0000 0.5000 0.5000 1
] | 0.001 | 3.75 | 0.0017 | 0.8682 |
MP | Ba6Nd2Y(MoO6)3 | data_[Ba12Nd4Y2Mo6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Nd 1.1400 1.8500 1.2765
Y 1.2200 1.8000 1.0400
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.1032]
_cell_length_b [8.6580]
_cell_length_c [6.0908]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4104]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6Nd2Y(MoO6)3]
_chemical_formula_sum '[Ba12 Nd4 Y2 Mo6 O36]'
_cell_volume [955.8348]
_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 8 0.1661 0.2497 0.6659 1
Ba Ba1 4 0.0000 0.2502 0.0000 1
Nd Nd2 4 0.1667 0.0000 0.1666 1
Y Y3 2 0.0000 0.5000 0.5000 1
Mo Mo4 4 0.1650 0.5000 0.1642 1
Mo Mo5 2 0.0000 0.0000 0.5000 1
O O6 8 0.1658 0.2662 0.1664 1
O O7 4 0.0000 0.2312 0.5000 1
O O8 4 0.0671 0.0000 0.3016 1
O O9 4 0.0776 0.5000 0.8678 1
O O10 4 0.0899 0.0000 0.7877 1
O O11 4 0.0976 0.5000 0.3628 1
O O12 4 0.2296 0.5000 0.9669 1
O O13 4 0.2486 0.0000 0.5471 1
] | 1.159 | 0.0 | 0.3424 | 0.0 |
MP | Li2AlAu | data_[Li4Al2Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.5288]
_cell_length_b [10.6268]
_cell_length_c [14.8528]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Li2AlAu]
_chemical_formula_sum '[Li4 Al2 Au2]'
_cell_volume [1661.8360]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.2653 0.0000 1
Al Al1 2 0.0000 0.0000 0.0000 1
Au Au2 2 0.0000 0.5000 0.0000 1
] | 0.746 | 1.337 | 0.2645 | 0.5341 |
MP | SrP2PdO7 | data_[Sr4P8Pd4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
P 2.1900 1.0000 0.5500
Pd 2.2000 1.4000 0.8462
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.6064]
_cell_length_b [6.0736]
_cell_length_c [7.4367]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SrP2PdO7]
_chemical_formula_sum '[Sr4 P8 Pd4 O28]'
_cell_volume [614.5685]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.2420 0.2500 0.7434 1
P P1 4 0.0893 0.7500 0.6771 1
P P2 4 0.1222 0.2500 0.2842 1
Pd Pd3 4 0.0000 0.0000 0.0000 1
O O4 8 0.0970 0.5345 0.7906 1
O O5 8 0.1203 0.0377 0.1659 1
O O6 4 0.0224 0.2500 0.4033 1
O O7 4 0.1616 0.7500 0.5262 1
O O8 4 0.2081 0.2500 0.4104 1
] | 0.502 | 0.0 | 0.2056 | 0.0 |
MP | Gd3CuSiS7 | data_[Gd6Cu2Si2S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [10.0044]
_cell_length_b [10.0044]
_cell_length_c [5.7248]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Gd3CuSiS7]
_chemical_formula_sum '[Gd6 Cu2 Si2 S14]'
_cell_volume [496.2203]
_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
[
Gd Gd0 6 0.1266 0.3571 0.7499 1
Cu Cu1 2 0.0000 0.0000 0.2140 1
Si Si2 2 0.3333 0.6667 0.3372 1
S S3 6 0.0909 0.2558 0.2306 1
S S4 6 0.1087 0.5851 0.4843 1
S S5 2 0.3333 0.6667 0.9685 1
] | 1.16 | 0.045 | 0.3425 | 0.0501 |
MP | La7SmV7CrO24 | data_[La21Sm3V21Cr3O72]
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
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [11.2143]
_cell_length_b [11.2143]
_cell_length_c [13.6698]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [La7SmV7CrO24]
_chemical_formula_sum '[La21 Sm3 V21 Cr3 O72]'
_cell_volume [1488.7863]
_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
[
La La0 9 0.0046 0.5023 0.2491 1
La La1 9 0.1690 0.3380 0.0842 1
La La2 3 0.0000 0.0000 0.7469 1
Sm Sm3 3 0.0000 0.0000 0.2534 1
V V4 9 0.0003 0.5002 0.9999 1
V V5 9 0.1667 0.3334 0.8334 1
V V6 3 0.0000 0.0000 0.0004 1
Cr Cr7 3 0.0000 0.0000 0.4998 1
O O8 18 0.0012 0.2494 0.2504 1
O O9 18 0.0836 0.4156 0.4162 1
O O10 9 0.0815 0.1630 0.4165 1
O O11 9 0.0835 0.1670 0.9157 1
O O12 9 0.1641 0.0821 0.5823 1
O O13 9 0.1662 0.0831 0.0854 1
] | 0.967 | 0.123 | 0.3088 | 0.1087 |
MP | BaYCo4O7 | data_[Ba4Y4Co16O28]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [6.4586]
_cell_length_b [11.0991]
_cell_length_c [10.3256]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [BaYCo4O7]
_chemical_formula_sum '[Ba4 Y4 Co16 O28]'
_cell_volume [740.1915]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.3362 0.5011 1
Y Y1 4 0.0000 0.3326 0.8702 1
Co Co2 8 0.2483 0.4163 0.1896 1
Co Co3 4 0.0000 0.0022 0.4461 1
Co Co4 4 0.0000 0.1700 0.1884 1
O O5 8 0.2464 0.0759 0.4964 1
O O6 8 0.2486 0.2499 0.7479 1
O O7 4 0.0000 0.0016 0.2573 1
O O8 4 0.0000 0.1622 0.9978 1
O O9 4 0.0000 0.4997 0.2473 1
] | 0.746 | 0.022 | 0.2645 | 0.0285 |
MP | H2Pb4SO8 | data_[H4Pb8S2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4802]
_cell_length_b [7.5973]
_cell_length_c [10.5440]
_cell_angle_alpha [75.5756]
_cell_angle_beta [79.0220]
_cell_angle_gamma [88.1526]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H2Pb4SO8]
_chemical_formula_sum '[H4 Pb8 S2 O16]'
_cell_volume [493.4798]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.1512 0.7433 0.3226 1
H H1 2 0.4620 0.8344 0.2997 1
Pb Pb2 2 0.1793 0.0045 0.6805 1
Pb Pb3 2 0.2169 0.4809 0.6796 1
Pb Pb4 2 0.2273 0.6179 0.0254 1
Pb Pb5 2 0.2411 0.1180 0.0053 1
S S6 2 0.2980 0.2375 0.3257 1
O O7 2 0.0477 0.7596 0.2641 1
O O8 2 0.1154 0.8980 0.9124 1
O O9 2 0.1354 0.3010 0.2384 1
O O10 2 0.1376 0.4129 0.9067 1
O O11 2 0.2566 0.3212 0.4407 1
O O12 2 0.2840 0.0345 0.3718 1
O O13 2 0.4005 0.2051 0.7405 1
O O14 2 0.4876 0.7053 0.7569 1
] | 2.801 | 0.001 | 0.532 | 0.0024 |
MP | SrCa3O4 | data_[Sr1Ca3O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.9459]
_cell_length_b [4.9459]
_cell_length_c [4.9459]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [SrCa3O4]
_chemical_formula_sum '[Sr1 Ca3 O4]'
_cell_volume [120.9865]
_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
Ca Ca1 3 0.0000 0.5000 0.5000 1
O O2 3 0.0000 0.0000 0.5000 1
O O3 1 0.5000 0.5000 0.5000 1
] | 3.372 | 0.04 | 0.5762 | 0.0456 |
MP | Dy2S2O | data_[Dy8S8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
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 [8.2904]
_cell_length_b [6.9133]
_cell_length_c [6.8815]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.3158]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Dy2S2O]
_chemical_formula_sum '[Dy8 S8 O4]'
_cell_volume [389.2089]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 4 0.1382 0.0538 0.2501 1
Dy Dy1 4 0.4237 0.6434 0.1787 1
S S2 4 0.0757 0.7231 0.0301 1
S S3 4 0.3198 0.1344 0.9238 1
O O4 4 0.3829 0.5872 0.8505 1
] | 2.562 | 0.008 | 0.5112 | 0.0128 |
MP | Ce4ThO10 | data_[Ce8Th2O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Th 1.3000 1.8000 1.0800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.8854]
_cell_length_b [3.8854]
_cell_length_c [27.4589]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ce4ThO10]
_chemical_formula_sum '[Ce8 Th2 O20]'
_cell_volume [414.5368]
_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
[
Ce Ce0 4 0.0000 0.0000 0.2005 1
Ce Ce1 4 0.0000 0.0000 0.3985 1
Th Th2 2 0.0000 0.0000 0.0000 1
O O3 8 0.0000 0.5000 0.0516 1
O O4 8 0.0000 0.5000 0.1510 1
O O5 4 0.0000 0.5000 0.2500 1
] | 1.626 | 0.005 | 0.4105 | 0.0088 |
MP | Li17Ni11O28 | data_[Li17Ni11O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4392]
_cell_length_b [7.5945]
_cell_length_c [10.2038]
_cell_angle_alpha [111.4805]
_cell_angle_beta [92.8582]
_cell_angle_gamma [90.4554]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li17Ni11O28]
_chemical_formula_sum '[Li17 Ni11 O28]'
_cell_volume [463.5717]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0318 0.3959 0.8536 1
Li Li1 2 0.0722 0.2883 0.2153 1
Li Li2 2 0.1029 0.1799 0.5688 1
Li Li3 2 0.1812 0.9704 0.2904 1
Li Li4 2 0.2392 0.7476 0.9965 1
Li Li5 2 0.3233 0.5335 0.7143 1
Li Li6 2 0.3887 0.3126 0.4254 1
Li Li7 2 0.4664 0.1098 0.1444 1
Li Li8 1 0.5000 0.0000 0.5000 1
Ni Ni9 2 0.1410 0.0661 0.9259 1
Ni Ni10 2 0.2149 0.8544 0.6423 1
Ni Ni11 2 0.2854 0.6460 0.3580 1
Ni Ni12 2 0.3535 0.4290 0.0724 1
Ni Ni13 2 0.4312 0.2092 0.7836 1
Ni Ni14 1 0.0000 0.5000 0.5000 1
O O15 2 0.0031 0.5586 0.3328 1
O O16 2 0.0652 0.2409 0.3957 1
O O17 2 0.0762 0.3227 0.0246 1
O O18 2 0.1266 0.0981 0.7497 1
O O19 2 0.1429 0.0115 0.0913 1
O O20 2 0.2035 0.8933 0.4695 1
O O21 2 0.2250 0.8175 0.8173 1
O O22 2 0.2635 0.6971 0.1912 1
O O23 2 0.3054 0.6095 0.5333 1
O O24 2 0.3592 0.4703 0.8970 1
O O25 2 0.3678 0.3974 0.2484 1
O O26 2 0.4244 0.1536 0.9522 1
O O27 2 0.4311 0.2711 0.6203 1
O O28 2 0.4940 0.9509 0.6809 1
] | 0.487 | 0.017 | 0.2015 | 0.0232 |
MP | HoTa3O9 | data_[Ho2Ta6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.2872]
_cell_length_b [7.5261]
_cell_length_c [8.3255]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.6620]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [HoTa3O9]
_chemical_formula_sum '[Ho2 Ta6 O18]'
_cell_volume [330.9343]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 2 0.0362 0.2500 0.4352 1
Ta Ta1 4 0.4691 0.0062 0.6949 1
Ta Ta2 2 0.0000 0.0000 0.0000 1
O O3 4 0.1471 0.5652 0.7843 1
O O4 4 0.2566 0.5433 0.4679 1
O O5 4 0.3267 0.5517 0.1211 1
O O6 2 0.0934 0.2500 0.9775 1
O O7 2 0.3353 0.2500 0.6535 1
O O8 2 0.4191 0.2500 0.3157 1
] | 3.345 | 0.009 | 0.5743 | 0.014 |
MP | LiCoPO4 | data_[Li2Co2P2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.5483]
_cell_length_b [5.1686]
_cell_length_c [7.6241]
_cell_angle_alpha [90.3276]
_cell_angle_beta [103.5038]
_cell_angle_gamma [105.1350]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiCoPO4]
_chemical_formula_sum '[Li2 Co2 P2 O8]'
_cell_volume [167.8067]
_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 0.2637 0.2811 0.0094 1
Co Co1 2 0.0659 0.2315 0.3998 1
P P2 2 0.3493 0.8071 0.2595 1
O O3 2 0.1442 0.6164 0.3699 1
O O4 2 0.2032 0.0468 0.2072 1
O O5 2 0.3136 0.0818 0.6150 1
O O6 2 0.3608 0.6613 0.0872 1
] | 2.464 | 0.056 | 0.5022 | 0.0594 |
MP | NdH32C8N4Cl7 | data_[Nd2H64C16N8Cl14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_12_12]
_cell_length_a [10.5720]
_cell_length_b [13.6203]
_cell_length_c [8.8458]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [NdH32C8N4Cl7]
_chemical_formula_sum '[Nd2 H64 C16 N8 Cl14]'
_cell_volume [1273.7441]
_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
[
Nd Nd0 2 0.0000 0.0000 0.9299 1
H H1 4 0.0154 0.6377 0.1824 1
H H2 4 0.0347 0.6405 0.9017 1
H H3 4 0.0781 0.0918 0.3831 1
H H4 4 0.0956 0.3159 0.7920 1
H H5 4 0.1015 0.4357 0.8740 1
H H6 4 0.1043 0.2442 0.0352 1
H H7 4 0.1172 0.4441 0.1682 1
H H8 4 0.1333 0.3305 0.2668 1
H H9 4 0.1587 0.2364 0.5419 1
H H10 4 0.1687 0.9810 0.3863 1
H H11 4 0.1773 0.5577 0.4576 1
H H12 4 0.1784 0.0666 0.6233 1
H H13 4 0.1858 0.7265 0.5383 1
H H14 4 0.2073 0.7156 0.3388 1
H H15 4 0.2246 0.3225 0.0178 1
H H16 4 0.2309 0.0877 0.2955 1
C C17 4 0.0679 0.3606 0.8895 1
C C18 4 0.0870 0.3675 0.1718 1
C C19 4 0.1735 0.0613 0.3899 1
C C20 4 0.2493 0.7001 0.4495 1
N N21 4 0.1270 0.3184 0.0287 1
N N22 4 0.2330 0.0921 0.5350 1
Cl Cl23 4 0.0786 0.8800 0.6976 1
Cl Cl24 4 0.0876 0.8573 0.1279 1
Cl Cl25 4 0.2319 0.0941 0.9391 1
Cl Cl26 2 0.0000 0.5000 0.5152 1
] | 4.744 | 0.069 | 0.66 | 0.0698 |
MP | InHSeO4 | data_[In4H4Se4O16]
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
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.7816]
_cell_length_b [8.1898]
_cell_length_c [8.3024]
_cell_angle_alpha [87.6346]
_cell_angle_beta [79.5151]
_cell_angle_gamma [83.0395]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [InHSeO4]
_chemical_formula_sum '[In4 H4 Se4 O16]'
_cell_volume [383.6293]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 2 0.1897 0.3135 0.5149 1
In In1 2 0.3966 0.9768 0.8134 1
H H2 2 0.0065 0.9251 0.3023 1
H H3 2 0.3488 0.7606 0.6070 1
Se Se4 2 0.0710 0.2694 0.1197 1
Se Se5 2 0.3970 0.6445 0.2363 1
O O6 2 0.0246 0.2134 0.3236 1
O O7 2 0.1423 0.8170 0.9517 1
O O8 2 0.1493 0.1149 0.6856 1
O O9 2 0.1717 0.5637 0.3857 1
O O10 2 0.3339 0.1349 0.0394 1
O O11 2 0.3482 0.4306 0.6957 1
O O12 2 0.3506 0.8472 0.2941 1
O O13 2 0.4955 0.7836 0.6406 1
] | 3.44 | 0.0 | 0.581 | 0.0 |
MP | KSmPdO3 | data_[K4Sm4Pd4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sm 1.1700 1.8500 1.2290
Pd 2.2000 1.4000 0.8462
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.2444]
_cell_length_b [3.9489]
_cell_length_c [7.5350]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.7011]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KSmPdO3]
_chemical_formula_sum '[K4 Sm4 Pd4 O12]'
_cell_volume [381.1852]
_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 0.1440 0.5000 0.5647 1
Sm Sm1 4 0.1497 0.5000 0.0770 1
Pd Pd2 4 0.0070 0.0000 0.7735 1
O O3 4 0.0064 0.5000 0.8148 1
O O4 4 0.1530 0.0000 0.2744 1
O O5 4 0.1705 0.0000 0.8694 1
] | 0.734 | 0.023 | 0.2618 | 0.0295 |
MP | K2SrVB5O12 | data_[K4Sr2V2B10O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sr 0.9500 2.0000 1.3200
V 1.6300 1.3500 0.7775
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.7240]
_cell_length_b [8.5745]
_cell_length_c [10.0968]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.8098]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [K2SrVB5O12]
_chemical_formula_sum '[K4 Sr2 V2 B10 O24]'
_cell_volume [573.6168]
_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 0.3329 0.0716 0.7410 1
K K1 2 0.3988 0.6569 0.5965 1
Sr Sr2 2 0.0719 0.1896 0.0281 1
V V3 2 0.1591 0.4007 0.3076 1
B B4 2 0.0231 0.8964 0.4361 1
B B5 2 0.1599 0.4341 0.8006 1
B B6 2 0.2196 0.8830 0.2563 1
B B7 2 0.3782 0.6415 0.9298 1
B B8 2 0.4803 0.8785 0.0940 1
O O9 2 0.0282 0.8980 0.5725 1
O O10 2 0.0443 0.4829 0.1571 1
O O11 2 0.0446 0.9014 0.1624 1
O O12 2 0.1521 0.4101 0.6545 1
O O13 2 0.2084 0.8766 0.3935 1
O O14 2 0.2097 0.5998 0.8361 1
O O15 2 0.2301 0.2172 0.2698 1
O O16 2 0.3052 0.3329 0.8831 1
O O17 2 0.3591 0.7815 0.9907 1
O O18 2 0.3695 0.4974 0.3757 1
O O19 2 0.4050 0.8662 0.2226 1
O O20 2 0.4560 0.0451 0.0428 1
] | 3.901 | 0.0 | 0.6116 | 0.0 |
MP | Ti2V(PO4)3 | data_[Ti12V6P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
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 [R-3c]
_cell_length_a [8.7019]
_cell_length_b [8.7019]
_cell_length_c [20.8818]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Ti2V(PO4)3]
_chemical_formula_sum '[Ti12 V6 P18 O72]'
_cell_volume [1369.4071]
_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
[
Ti Ti0 12 0.0000 0.0000 0.3564 1
V V1 6 0.0000 0.0000 0.0000 1
P P2 18 0.0000 0.2926 0.7500 1
O O3 36 0.0070 0.1958 0.8104 1
O O4 36 0.0195 0.1861 0.4235 1
] | 0.077 | 0.0 | 0.0527 | 0.0 |
MP | Xe | data_[Xe4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Xe 2.6000 2.16 0.6200
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.8366]
_cell_length_b [4.8366]
_cell_length_c [15.6428]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Xe]
_chemical_formula_sum '[Xe4]'
_cell_volume [316.9043]
_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
[
Xe Xe0 2 0.0000 0.0000 0.0000 1
Xe Xe1 2 0.3333 0.6667 0.2500 1
] | 6.179 | 0.001 | 0.7265 | 0.0024 |
MP | Li4Nb2V3Co3O16 | data_[Li8Nb4V6Co6O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
V 1.6300 1.3500 0.7775
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.3853]
_cell_length_b [5.9715]
_cell_length_c [9.7885]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5533]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Nb2V3Co3O16]
_chemical_formula_sum '[Li8 Nb4 V6 Co6 O32]'
_cell_volume [607.0144]
_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 0.0039 0.0000 0.4877 1
Li Li1 2 0.0054 0.0000 0.9954 1
Li Li2 2 0.1621 0.5000 0.3994 1
Li Li3 2 0.3333 0.0000 0.9030 1
Nb Nb4 2 0.1662 0.5000 0.9999 1
Nb Nb5 2 0.3468 0.0000 0.4888 1
V V6 4 0.0921 0.2549 0.7177 1
V V7 2 0.1760 0.0000 0.2281 1
Co Co8 4 0.4116 0.2469 0.2117 1
Co Co9 2 0.3310 0.5000 0.7086 1
O O10 4 0.0879 0.2532 0.0904 1
O O11 4 0.2329 0.2709 0.8369 1
O O12 4 0.2500 0.2176 0.3526 1
O O13 4 0.4221 0.2491 0.5950 1
O O14 2 0.0091 0.0000 0.8063 1
O O15 2 0.0101 0.0000 0.2986 1
O O16 2 0.0190 0.5000 0.8354 1
O O17 2 0.1488 0.5000 0.6044 1
O O18 2 0.1655 0.0000 0.6028 1
O O19 2 0.3147 0.0000 0.1088 1
O O20 2 0.3339 0.5000 0.0813 1
O O21 2 0.4785 0.0000 0.3492 1
] | 1.467 | 0.116 | 0.3891 | 0.104 |
MP | LiVBO4 | data_[Li4V4B4O16]
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
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [8.3234]
_cell_length_b [4.8522]
_cell_length_c [8.1771]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.1937]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [LiVBO4]
_chemical_formula_sum '[Li4 V4 B4 O16]'
_cell_volume [317.1442]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0107 0.3278 0.3751 1
Li Li1 2 0.5076 0.1889 0.7660 1
V V2 2 0.2580 0.3153 0.1354 1
V V3 2 0.7574 0.1800 0.5242 1
B B4 2 0.1320 0.1904 0.7534 1
B B5 2 0.6346 0.3054 0.1551 1
O O6 2 0.1231 0.3035 0.9189 1
O O7 2 0.1531 0.1105 0.2644 1
O O8 2 0.2726 0.3192 0.7001 1
O O9 2 0.4768 0.2172 0.1946 1
O O10 2 0.6330 0.3946 0.6274 1
O O11 2 0.6541 0.1565 0.0041 1
O O12 2 0.7733 0.2229 0.3048 1
O O13 2 0.9750 0.2693 0.6225 1
] | 1.452 | 0.096 | 0.387 | 0.09 |
MP | SiP3H29C10BrN | data_[Si4P12H116C40Br4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [15.3770]
_cell_length_b [11.2657]
_cell_length_c [11.9592]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.5071]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SiP3H29C10BrN]
_chemical_formula_sum '[Si4 P12 H116 C40 Br4 N4]'
_cell_volume [2030.0860]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 4 0.0917 0.5997 0.2515 1
P P1 4 0.2472 0.2261 0.2571 1
P P2 4 0.2682 0.5735 0.1609 1
P P3 4 0.3678 0.0444 0.7738 1
H H4 4 0.0090 0.1639 0.4285 1
H H5 4 0.0214 0.5248 0.4085 1
H H6 4 0.0313 0.0151 0.3951 1
H H7 4 0.0610 0.7178 0.8577 1
H H8 4 0.0650 0.0957 0.8407 1
H H9 4 0.0711 0.1343 0.3217 1
H H10 4 0.1092 0.2005 0.1211 1
H H11 4 0.1236 0.6808 0.7529 1
H H12 4 0.1368 0.0045 0.9395 1
H H13 4 0.1529 0.1551 0.6104 1
H H14 4 0.1763 0.7500 0.8827 1
H H15 4 0.1972 0.2204 0.0456 1
H H16 4 0.2261 0.0124 0.2401 1
H H17 4 0.2356 0.5819 0.9582 1
H H18 4 0.2656 0.0652 0.5054 1
H H19 4 0.2720 0.7172 0.6365 1
H H20 4 0.2818 0.0418 0.9204 1
H H21 4 0.3001 0.0601 0.1511 1
H H22 4 0.3331 0.7431 0.2755 1
H H23 4 0.3382 0.0469 0.3023 1
H H24 4 0.3503 0.5474 0.0096 1
H H25 4 0.3653 0.2108 0.6480 1
H H26 4 0.3691 0.5695 0.4432 1
H H27 4 0.3809 0.7215 0.1507 1
H H28 4 0.3957 0.0854 0.9719 1
H H29 4 0.4055 0.2429 0.7957 1
H H30 4 0.4762 0.5684 0.6728 1
H H31 4 0.4928 0.0160 0.6826 1
H H32 4 0.4938 0.5850 0.3012 1
C C33 4 0.0147 0.1035 0.3581 1
C C34 4 0.0776 0.0039 0.8705 1
C C35 4 0.1152 0.7478 0.8167 1
C C36 4 0.1704 0.2496 0.6195 1
C C37 4 0.2818 0.0720 0.2347 1
C C38 4 0.2821 0.5290 0.0204 1
C C39 4 0.3193 0.7189 0.1846 1
C C40 4 0.3512 0.0226 0.9172 1
C C41 4 0.3512 0.1993 0.7344 1
C C42 4 0.4811 0.0064 0.7698 1
Br Br43 4 0.4876 0.7265 0.9865 1
N N44 4 0.1750 0.5522 0.1865 1
] | 4.102 | 0.063 | 0.6239 | 0.0651 |
MP | NaMgH4SO6F | data_[Na2Mg2H8S2O12F2]
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
H 2.2000 0.2500 0.0000
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 [P2_1/m]
_cell_length_a [5.7527]
_cell_length_b [7.2647]
_cell_length_c [7.2725]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.4457]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NaMgH4SO6F]
_chemical_formula_sum '[Na2 Mg2 H8 S2 O12 F2]'
_cell_volume [280.9003]
_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 0.3646 0.2500 0.8010 1
Mg Mg1 2 0.0000 0.0000 0.0000 1
H H2 4 0.2946 0.5954 0.3666 1
H H3 4 0.4288 0.0683 0.3013 1
S S4 2 0.1454 0.7500 0.6910 1
O O5 4 0.1970 0.5827 0.8212 1
O O6 4 0.3284 0.5454 0.2532 1
O O7 2 0.1106 0.2500 0.4593 1
O O8 2 0.3361 0.7500 0.5919 1
F F9 2 0.1178 0.2500 0.9788 1
] | 5.038 | 0.007 | 0.675 | 0.0115 |
MP | Ca2CoTeO6 | data_[Ca4Co2Te2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Co 1.8800 1.3500 0.7683
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5005]
_cell_length_b [5.6641]
_cell_length_c [9.5281]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.9173]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca2CoTeO6]
_chemical_formula_sum '[Ca4 Co2 Te2 O12]'
_cell_volume [243.4103]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.2359 0.0517 0.2489 1
Co Co1 2 0.0000 0.0000 0.5000 1
Te Te2 2 0.5000 0.0000 0.0000 1
O O3 4 0.1650 0.1914 0.9542 1
O O4 4 0.2593 0.7153 0.9472 1
O O5 4 0.3549 0.0342 0.7593 1
] | 1.61 | 0.0 | 0.4084 | 0.0 |
MP | K2(TcSe2)3 | data_[K16Tc24Se48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Tc 1.9000 1.3500 0.7417
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.4679]
_cell_length_b [10.2043]
_cell_length_c [12.5360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5010]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K2(TcSe2)3]
_chemical_formula_sum '[K16 Tc24 Se48]'
_cell_volume [2233.7650]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.1148 0.2371 0.5189 1
K K1 4 0.0000 0.2167 0.2500 1
K K2 4 0.0000 0.3973 0.7500 1
Tc Tc3 8 0.1598 0.1561 0.9733 1
Tc Tc4 8 0.2084 0.3196 0.1257 1
Tc Tc5 8 0.2096 0.3920 0.9202 1
Se Se6 8 0.0319 0.0350 0.9187 1
Se Se7 8 0.0848 0.3630 0.0192 1
Se Se8 8 0.1480 0.4108 0.3055 1
Se Se9 8 0.1635 0.0887 0.1663 1
Se Se10 8 0.1656 0.2269 0.7808 1
Se Se11 8 0.2432 0.0397 0.4286 1
] | 0.898 | 0.0 | 0.2957 | 0.0 |
MP | Fe7(PO5)4 | data_[Fe7P4O20]
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 [P-1]
_cell_length_a [7.3500]
_cell_length_b [7.4179]
_cell_length_c [7.5989]
_cell_angle_alpha [90.6048]
_cell_angle_beta [91.0952]
_cell_angle_gamma [117.9425]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Fe7(PO5)4]
_chemical_formula_sum '[Fe7 P4 O20]'
_cell_volume [365.8493]
_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
[
Fe Fe0 2 0.2448 0.2524 0.2561 1
Fe Fe1 2 0.2775 0.7691 0.7762 1
Fe Fe2 1 0.0000 0.0000 0.5000 1
Fe Fe3 1 0.0000 0.5000 0.5000 1
Fe Fe4 1 0.5000 0.5000 0.0000 1
P P5 2 0.0004 0.7437 0.1270 1
P P6 2 0.4903 0.7574 0.3789 1
O O7 2 0.0005 0.2594 0.3649 1
O O8 2 0.0567 0.9405 0.2396 1
O O9 2 0.0648 0.4381 0.7459 1
O O10 2 0.1800 0.7771 0.0105 1
O O11 2 0.1918 0.3039 0.9939 1
O O12 2 0.3064 0.6993 0.5005 1
O O13 2 0.3193 0.2054 0.5021 1
O O14 2 0.4318 0.5722 0.2498 1
O O15 2 0.4574 0.0536 0.7276 1
O O16 2 0.4997 0.7163 0.8535 1
] | 1.584 | 0.048 | 0.405 | 0.0526 |
MP | Rb2Ag4S3 | data_[Rb8Ag16S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.2497]
_cell_length_b [4.3495]
_cell_length_c [12.0015]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5065]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Rb2Ag4S3]
_chemical_formula_sum '[Rb8 Ag16 S12]'
_cell_volume [903.3719]
_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 0.1679 0.5000 0.3408 1
Rb Rb1 4 0.1891 0.0000 0.8432 1
Ag Ag2 4 0.0108 0.0000 0.3751 1
Ag Ag3 4 0.0180 0.0000 0.1323 1
Ag Ag4 4 0.0883 0.5000 0.5876 1
Ag Ag5 4 0.0892 0.5000 0.0085 1
S S6 4 0.0339 0.5000 0.7748 1
S S7 4 0.1381 0.0000 0.5401 1
S S8 4 0.1517 0.0000 0.1071 1
] | 0.192 | 0.0 | 0.105 | 0.0 |
MP | Li2TiMn3O8 | data_[Li8Ti4Mn12O32]
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 [8.2469]
_cell_length_b [8.3336]
_cell_length_c [8.8069]
_cell_angle_alpha [89.9349]
_cell_angle_beta [89.5801]
_cell_angle_gamma [89.8393]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2TiMn3O8]
_chemical_formula_sum '[Li8 Ti4 Mn12 O32]'
_cell_volume [605.2514]
_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 1 0.0042 0.9976 0.0001 1
Li Li1 1 0.2420 0.2445 0.2439 1
Li Li2 1 0.2548 0.7501 0.7458 1
Li Li3 1 0.4953 0.0074 0.4959 1
Li Li4 1 0.5036 0.5072 0.0063 1
Li Li5 1 0.7461 0.2536 0.7494 1
Li Li6 1 0.7558 0.7451 0.2485 1
Li Li7 1 0.9964 0.4957 0.5086 1
Ti Ti8 1 0.1313 0.3768 0.8729 1
Ti Ti9 1 0.3728 0.6141 0.3725 1
Ti Ti10 1 0.6296 0.1184 0.1267 1
Ti Ti11 1 0.8654 0.8845 0.6269 1
Mn Mn12 1 0.1225 0.6283 0.1214 1
Mn Mn13 1 0.1250 0.8755 0.3784 1
Mn Mn14 1 0.1293 0.1242 0.6257 1
Mn Mn15 1 0.3731 0.1266 0.8832 1
Mn Mn16 1 0.3746 0.8774 0.1349 1
Mn Mn17 1 0.3766 0.3712 0.6228 1
Mn Mn18 1 0.6240 0.8719 0.8811 1
Mn Mn19 1 0.6270 0.6224 0.6216 1
Mn Mn20 1 0.6274 0.3751 0.3691 1
Mn Mn21 1 0.8738 0.3768 0.1201 1
Mn Mn22 1 0.8752 0.1244 0.3735 1
Mn Mn23 1 0.8758 0.6244 0.8691 1
O O24 1 0.1080 0.1059 0.3762 1
O O25 1 0.1084 0.3918 0.1057 1
O O26 1 0.1091 0.6127 0.8695 1
O O27 1 0.1197 0.8883 0.5997 1
O O28 1 0.1362 0.8632 0.1516 1
O O29 1 0.1386 0.3606 0.6431 1
O O30 1 0.1398 0.6423 0.3793 1
O O31 1 0.1408 0.1425 0.8785 1
O O32 1 0.3607 0.3700 0.8763 1
O O33 1 0.3608 0.6424 0.1436 1
O O34 1 0.3610 0.8655 0.3571 1
O O35 1 0.3646 0.1397 0.6362 1
O O36 1 0.3860 0.8805 0.9111 1
O O37 1 0.3871 0.1057 0.1278 1
O O38 1 0.3886 0.3896 0.3656 1
O O39 1 0.3914 0.6119 0.6017 1
O O40 1 0.6084 0.8896 0.1352 1
O O41 1 0.6098 0.1114 0.8977 1
O O42 1 0.6133 0.6055 0.3714 1
O O43 1 0.6137 0.3821 0.5926 1
O O44 1 0.6372 0.1412 0.3586 1
O O45 1 0.6382 0.3641 0.1456 1
O O46 1 0.6402 0.8630 0.6218 1
O O47 1 0.6410 0.6412 0.8701 1
O O48 1 0.8566 0.1342 0.1222 1
O O49 1 0.8597 0.3604 0.3674 1
O O50 1 0.8616 0.6351 0.6464 1
O O51 1 0.8659 0.8606 0.8553 1
O O52 1 0.8854 0.3957 0.8749 1
O O53 1 0.8874 0.6208 0.0936 1
O O54 1 0.8894 0.1067 0.6308 1
O O55 1 0.8898 0.8830 0.3948 1
] | 0.753 | 0.015 | 0.266 | 0.021 |
MP | FeSn2(CN)6 | data_[Fe1Sn2C6N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Sn 1.9600 1.4500 0.8300
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [7.2441]
_cell_length_b [7.2441]
_cell_length_c [5.5648]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [FeSn2(CN)6]
_chemical_formula_sum '[Fe1 Sn2 C6 N6]'
_cell_volume [252.8983]
_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
[
Fe Fe0 1 0.0000 0.0000 0.0000 1
Sn Sn1 2 0.3333 0.6667 0.5563 1
C C2 6 0.0801 0.2421 0.1909 1
N N3 6 0.1273 0.3972 0.3046 1
] | 3.544 | 0.126 | 0.5882 | 0.1107 |
MP | K4Re2Cl10O | data_[K8Re4Cl20O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Re 1.9000 1.3500 0.7125
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [7.1744]
_cell_length_b [7.1744]
_cell_length_c [17.9273]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [K4Re2Cl10O]
_chemical_formula_sum '[K8 Re4 Cl20 O2]'
_cell_volume [922.7418]
_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
[
K K0 4 0.0000 0.5000 0.0000 1
K K1 4 0.0000 0.5000 0.2500 1
Re Re2 4 0.0000 0.0000 0.1036 1
Cl Cl3 16 0.2367 0.2367 0.1120 1
Cl Cl4 4 0.0000 0.0000 0.2385 1
O O5 2 0.0000 0.0000 0.0000 1
] | 0.134 | 0.016 | 0.0804 | 0.0221 |
MP | Li2Cr3P9O28 | data_[Li2Cr3P9O28]
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 [P-1]
_cell_length_a [7.0711]
_cell_length_b [9.0434]
_cell_length_c [9.2301]
_cell_angle_alpha [111.6458]
_cell_angle_beta [109.8361]
_cell_angle_gamma [99.2759]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2Cr3P9O28]
_chemical_formula_sum '[Li2 Cr3 P9 O28]'
_cell_volume [487.6007]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.2952 0.0433 0.7784 1
Cr Cr1 2 0.2426 0.9874 0.2434 1
Cr Cr2 1 0.5000 0.5000 0.0000 1
P P3 2 0.1555 0.6790 0.8951 1
P P4 2 0.2105 0.2387 0.0687 1
P P5 2 0.3067 0.7535 0.4475 1
P P6 2 0.3132 0.2997 0.5823 1
P P7 1 0.0000 0.5000 0.5000 1
O O8 2 0.0743 0.3617 0.1070 1
O O9 2 0.0776 0.0920 0.8845 1
O O10 2 0.1121 0.6319 0.4363 1
O O11 2 0.1189 0.6640 0.7095 1
O O12 2 0.1882 0.1186 0.4454 1
O O13 2 0.2214 0.4360 0.5463 1
O O14 2 0.2295 0.7911 0.2959 1
O O15 2 0.2307 0.5465 0.9337 1
O O16 2 0.2649 0.1873 0.2115 1
O O17 2 0.2868 0.8630 0.0265 1
O O18 2 0.3570 0.3063 0.7579 1
O O19 2 0.4110 0.3407 0.0802 1
O O20 2 0.4235 0.9105 0.6244 1
O O21 2 0.4611 0.6432 0.4239 1
] | 3.003 | 0.061 | 0.5485 | 0.0635 |
MP | TiO2 | data_[Ti4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [4.5854]
_cell_length_b [5.5812]
_cell_length_c [4.9350]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [TiO2]
_chemical_formula_sum '[Ti4 O8]'
_cell_volume [126.2966]
_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 0.1765 0.2500 1
O O1 8 0.2287 0.1194 0.9187 1
] | 2.528 | 0.005 | 0.5081 | 0.0088 |
MP | Rb2Hg3(GeS4)2 | data_[Rb4Hg6Ge4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Hg 2.0000 1.5000 1.2450
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.1637]
_cell_length_b [6.5264]
_cell_length_c [13.4711]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.8513]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb2Hg3(GeS4)2]
_chemical_formula_sum '[Rb4 Hg6 Ge4 S16]'
_cell_volume [885.2025]
_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 0.2202 0.1637 0.3074 1
Hg Hg1 4 0.4979 0.7059 0.3822 1
Hg Hg2 2 0.0000 0.0000 0.0000 1
Ge Ge3 4 0.2825 0.6840 0.0751 1
S S4 4 0.0911 0.7169 0.6340 1
S S5 4 0.2641 0.6954 0.4172 1
S S6 4 0.2733 0.1599 0.5739 1
S S7 4 0.4580 0.6929 0.6714 1
] | 2.094 | 0.0 | 0.4653 | 0.0 |
MP | Rb2ZrTe3 | data_[Rb8Zr4Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Zr 1.3300 1.5500 0.8600
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.9717]
_cell_length_b [14.5773]
_cell_length_c [6.9972]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.0027]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb2ZrTe3]
_chemical_formula_sum '[Rb8 Zr4 Te12]'
_cell_volume [967.3196]
_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 0.0945 0.1354 0.0797 1
Rb Rb1 4 0.3518 0.0454 0.6780 1
Zr Zr2 4 0.2966 0.7483 0.3294 1
Te Te3 4 0.0950 0.6509 0.0068 1
Te Te4 4 0.2734 0.5880 0.5896 1
Te Te5 4 0.4734 0.1883 0.3010 1
] | 0.498 | 0.0 | 0.2045 | 0.0 |
MP | GdMnGe2O7 | data_[Gd4Mn4Ge8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Mn 1.5500 1.4000 0.6483
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmme]
_cell_length_a [7.9747]
_cell_length_b [13.6649]
_cell_length_c [4.8134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [67]
_chemical_formula_structural [GdMnGe2O7]
_chemical_formula_sum '[Gd4 Mn4 Ge8 O28]'
_cell_volume [524.5335]
_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
[
Gd Gd0 4 0.2500 0.0000 0.0000 1
Mn Mn1 4 0.2500 0.2500 0.0000 1
Ge Ge2 8 0.0000 0.1365 0.4801 1
O O3 16 0.1733 0.1445 0.2430 1
O O4 8 0.0000 0.0464 0.7396 1
O O5 4 0.0000 0.2500 0.6855 1
] | 1.293 | 0.013 | 0.3636 | 0.0188 |
MP | GeTe2Pb | data_[Ge1Te2Pb1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Te 2.1000 1.4000 1.2933
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.4816]
_cell_length_b [4.4816]
_cell_length_c [6.3420]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [GeTe2Pb]
_chemical_formula_sum '[Ge1 Te2 Pb1]'
_cell_volume [127.3774]
_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
[
Ge Ge0 1 0.0000 0.0000 0.0000 1
Te Te1 1 0.0000 0.0000 0.5000 1
Te Te2 1 0.5000 0.5000 0.0000 1
Pb Pb3 1 0.5000 0.5000 0.5000 1
] | 0.254 | 0.08 | 0.1286 | 0.0783 |
MP | Cs2KAsBr6 | data_[Cs8K4As4Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
K 0.8200 2.2000 1.5200
As 2.1800 1.1500 0.6600
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.6858]
_cell_length_b [11.6858]
_cell_length_c [11.6858]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2KAsBr6]
_chemical_formula_sum '[Cs8 K4 As4 Br24]'
_cell_volume [1595.7951]
_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 0.2500 0.2500 0.2500 1
K K1 4 0.0000 0.0000 0.5000 1
As As2 4 0.0000 0.0000 0.0000 1
Br Br3 24 0.0000 0.0000 0.2288 1
] | 3.002 | 0.0 | 0.5484 | 0.0 |
MP | Fe(HO)2 | data_[Fe1H2O2]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.3150]
_cell_length_b [3.3150]
_cell_length_c [4.6373]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Fe(HO)2]
_chemical_formula_sum '[Fe1 H2 O2]'
_cell_volume [44.1325]
_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
[
Fe Fe0 1 0.0000 0.0000 0.0000 1
H H1 2 0.3333 0.6667 0.5677 1
O O2 2 0.3333 0.6667 0.7776 1
] | 2.471 | 0.0 | 0.5029 | 0.0 |
MP | Tb(ZnP)3 | data_[Tb2Zn6P6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.0070]
_cell_length_b [4.0070]
_cell_length_c [19.8935]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Tb(ZnP)3]
_chemical_formula_sum '[Tb2 Zn6 P6]'
_cell_volume [276.6190]
_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
[
Tb Tb0 2 0.0000 0.0000 0.0000 1
Zn Zn1 4 0.3333 0.6667 0.1285 1
Zn Zn2 2 0.3333 0.6667 0.7500 1
P P3 4 0.3333 0.6667 0.5843 1
P P4 2 0.3333 0.6667 0.2500 1
] | 0.237 | 0.0 | 0.1224 | 0.0 |
MP | KDyH2S2O9 | data_[K4Dy4H8S8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Dy 1.2200 1.7500 1.1310
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 [10.1959]
_cell_length_b [8.5573]
_cell_length_c [10.4570]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.3946]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KDyH2S2O9]
_chemical_formula_sum '[K4 Dy4 H8 S8 O36]'
_cell_volume [794.9059]
_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 0.2134 0.6983 0.2038 1
Dy Dy1 4 0.2520 0.1455 0.0288 1
H H2 4 0.3021 0.0107 0.4726 1
H H3 4 0.4095 0.0532 0.6342 1
S S4 4 0.0523 0.1401 0.1726 1
S S5 4 0.4913 0.7070 0.6059 1
O O6 4 0.0476 0.2461 0.0559 1
O O7 4 0.0754 0.2305 0.3025 1
O O8 4 0.0937 0.5561 0.3842 1
O O9 4 0.1789 0.0299 0.2075 1
O O10 4 0.3087 0.0762 0.5529 1
O O11 4 0.3755 0.1347 0.8949 1
O O12 4 0.3966 0.5818 0.6184 1
O O13 4 0.4045 0.6973 0.9743 1
O O14 4 0.4544 0.1956 0.2585 1
] | 5.477 | 0.002 | 0.696 | 0.0042 |
MP | FeSeBr7 | data_[Fe2Se2Br14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Se 2.5500 1.1500 1.0133
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [6.8617]
_cell_length_b [6.7538]
_cell_length_c [14.7351]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.6210]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [FeSeBr7]
_chemical_formula_sum '[Fe2 Se2 Br14]'
_cell_volume [668.8650]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.4464 0.4985 0.3598 1
Se Se1 2 0.1534 0.0850 0.1964 1
Br Br2 2 0.1193 0.3884 0.3589 1
Br Br3 2 0.2782 0.1254 0.5926 1
Br Br4 2 0.4722 0.1549 0.8667 1
Br Br5 2 0.5162 0.3768 0.2189 1
Br Br6 2 0.6650 0.3573 0.4874 1
Br Br7 2 0.8941 0.1087 0.7366 1
Br Br8 2 0.9585 0.3092 0.0898 1
] | 0.086 | 0.0 | 0.0574 | 0.0 |
MP | Li2Si4Ni5O14 | data_[Li2Si4Ni5O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Si 1.9000 1.1000 0.5400
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3853]
_cell_length_b [7.3969]
_cell_length_c [7.9472]
_cell_angle_alpha [114.2087]
_cell_angle_beta [91.1901]
_cell_angle_gamma [104.3117]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2Si4Ni5O14]
_chemical_formula_sum '[Li2 Si4 Ni5 O14]'
_cell_volume [277.0839]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.2302 0.1008 0.4547 1
Si Si1 2 0.2043 0.7849 0.6060 1
Si Si2 2 0.4900 0.7796 0.1362 1
Ni Ni3 2 0.0845 0.4087 0.8095 1
Ni Ni4 2 0.3679 0.4135 0.2957 1
Ni Ni5 1 0.0000 0.0000 0.0000 1
O O6 2 0.0336 0.1867 0.2675 1
O O7 2 0.1076 0.8109 0.4239 1
O O8 2 0.1864 0.6745 0.0403 1
O O9 2 0.2999 0.5795 0.5666 1
O O10 2 0.3221 0.2197 0.0222 1
O O11 2 0.4166 0.3352 0.7437 1
O O12 2 0.4745 0.9763 0.7148 1
] | 2.95 | 0.071 | 0.5442 | 0.0714 |
MP | TlAuCl4 | data_[Tl4Au4Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Au 2.5400 1.3500 1.0700
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.5209]
_cell_length_b [5.9394]
_cell_length_c [10.2205]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.3398]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TlAuCl4]
_chemical_formula_sum '[Tl4 Au4 Cl16]'
_cell_volume [745.2252]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.0000 0.2270 0.7500 1
Au Au1 4 0.2500 0.2500 0.5000 1
Cl Cl2 8 0.0621 0.2595 0.4321 1
Cl Cl3 8 0.2332 0.0390 0.1481 1
] | 1.762 | 0.0 | 0.4275 | 0.0 |
MP | Ca3V2O8 | data_[Ca63V42O168]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [10.9351]
_cell_length_b [10.9351]
_cell_length_c [38.3060]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Ca3V2O8]
_chemical_formula_sum '[Ca63 V42 O168]'
_cell_volume [3966.7884]
_cell_formula_units_Z [21]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 9 0.0513 0.5028 0.2272 1
Ca Ca1 9 0.0576 0.5313 0.3305 1
Ca Ca2 9 0.0594 0.5284 0.8303 1
Ca Ca3 9 0.0744 0.5514 0.7230 1
Ca Ca4 9 0.1725 0.7857 0.4666 1
Ca Ca5 9 0.1760 0.3850 0.9649 1
Ca Ca6 3 0.0000 0.0000 0.2328 1
Ca Ca7 3 0.0000 0.0000 0.4246 1
Ca Ca8 3 0.0000 0.0000 0.7338 1
V V9 9 0.0215 0.4932 0.5332 1
V V10 9 0.0329 0.5359 0.0343 1
V V11 9 0.1498 0.3487 0.7645 1
V V12 9 0.1512 0.8022 0.2645 1
V V13 3 0.0000 0.0000 0.5014 1
V V14 3 0.0000 0.0000 0.9998 1
O O15 9 0.0019 0.8539 0.4838 1
O O16 9 0.0094 0.1583 0.9887 1
O O17 9 0.0329 0.4069 0.7744 1
O O18 9 0.0337 0.6288 0.2757 1
O O19 9 0.0486 0.4657 0.5758 1
O O20 9 0.0562 0.6814 0.0105 1
O O21 9 0.0587 0.3781 0.5098 1
O O22 9 0.0656 0.8268 0.4098 1
O O23 9 0.0733 0.9011 0.2758 1
O O24 9 0.0734 0.1723 0.7764 1
O O25 9 0.1057 0.6691 0.5213 1
O O26 9 0.1192 0.4521 0.0198 1
O O27 9 0.1244 0.6889 0.7844 1
O O28 9 0.1245 0.4367 0.2851 1
O O29 9 0.1762 0.0919 0.1913 1
O O30 9 0.1827 0.3749 0.7204 1
O O31 9 0.1835 0.8089 0.2205 1
O O32 9 0.1861 0.0866 0.6962 1
O O33 3 0.0000 0.0000 0.0454 1
O O34 3 0.0000 0.0000 0.5459 1
] | 3.579 | 0.0 | 0.5906 | 0.0 |
MP | HgC2O2F3 | data_[Hg8C16O16F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.0434]
_cell_length_b [9.6660]
_cell_length_c [8.5307]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.3723]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [HgC2O2F3]
_chemical_formula_sum '[Hg8 C16 O16 F24]'
_cell_volume [1035.9152]
_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
[
Hg Hg0 8 0.0980 0.1550 0.3918 1
C C1 8 0.1450 0.3827 0.0116 1
C C2 8 0.2474 0.3906 0.2139 1
O O3 8 0.1785 0.0353 0.7606 1
O O4 8 0.2441 0.3194 0.3382 1
F F5 8 0.0794 0.2768 0.9869 1
F F6 8 0.0888 0.4971 0.4720 1
F F7 8 0.1706 0.3681 0.8822 1
] | 3.268 | 0.128 | 0.5687 | 0.112 |
MP | LiNbZnO4 | data_[Li4Nb4Zn4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_322]
_cell_length_a [6.1719]
_cell_length_b [6.1719]
_cell_length_c [8.5054]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [95]
_chemical_formula_structural [LiNbZnO4]
_chemical_formula_sum '[Li4 Nb4 Zn4 O16]'
_cell_volume [323.9854]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.2194 0.0000 1
Nb Nb1 4 0.2132 0.5000 0.2500 1
Zn Zn2 4 0.2591 0.2591 0.6250 1
O O3 8 0.0166 0.2633 0.2532 1
O O4 8 0.2658 0.4826 0.0165 1
] | 2.9 | 0.003 | 0.5402 | 0.0058 |
MP | BaMo(PO4)2 | data_[Ba2Mo2P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.3896]
_cell_length_b [5.3601]
_cell_length_c [7.9854]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.4225]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaMo(PO4)2]
_chemical_formula_sum '[Ba2 Mo2 P4 O16]'
_cell_volume [358.0305]
_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 0.0000 0.0000 0.0000 1
Mo Mo1 2 0.0000 0.0000 0.5000 1
P P2 4 0.1323 0.5000 0.2883 1
O O3 8 0.0286 0.2619 0.3107 1
O O4 4 0.1888 0.5000 0.1115 1
O O5 4 0.2340 0.0000 0.5654 1
] | 1.592 | 0.001 | 0.406 | 0.0024 |
MP | V2Pb3O8 | data_[V4Pb6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [9.5646]
_cell_length_b [6.4553]
_cell_length_c [7.5941]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.9844]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [V2Pb3O8]
_chemical_formula_sum '[V4 Pb6 O16]'
_cell_volume [421.4788]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.0963 0.5019 0.8001 1
Pb Pb1 4 0.2306 0.0647 0.6230 1
Pb Pb2 2 0.0000 0.0135 0.0000 1
O O3 4 0.0226 0.7213 0.2883 1
O O4 4 0.0375 0.3009 0.2310 1
O O5 4 0.2060 0.4458 0.6727 1
O O6 4 0.2299 0.5468 0.0413 1
] | 2.979 | 0.0 | 0.5466 | 0.0 |
MP | Cs3Cl5O | data_[Cs6Cl10O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [10.3542]
_cell_length_b [10.3542]
_cell_length_c [6.9124]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Cs3Cl5O]
_chemical_formula_sum '[Cs6 Cl10 O2]'
_cell_volume [641.7947]
_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 6 0.0124 0.3703 0.2508 1
Cl Cl1 6 0.0055 0.2389 0.7613 1
Cl Cl2 2 0.3333 0.6667 0.5571 1
Cl Cl3 2 0.3333 0.6667 0.9418 1
O O4 2 0.0000 0.0000 0.3545 1
] | 0.416 | 0.548 | 0.1814 | 0.314 |
MP | SbOF3 | data_[Sb4O4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-42_1m]
_cell_length_a [9.3118]
_cell_length_b [9.3118]
_cell_length_c [3.7758]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [113]
_chemical_formula_structural [SbOF3]
_chemical_formula_sum '[Sb4 O4 F12]'
_cell_volume [327.3998]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.1301 0.6301 0.2425 1
O O1 4 0.1108 0.6108 0.7425 1
F F2 8 0.1069 0.8310 0.2439 1
F F3 4 0.0936 0.4064 0.2424 1
] | 1.923 | 0.04 | 0.4465 | 0.0456 |
MP | CuP2 | data_[Cu4P8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8045]
_cell_length_b [4.8201]
_cell_length_c [7.5344]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.6785]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuP2]
_chemical_formula_sum '[Cu4 P8]'
_cell_volume [194.5002]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.1460 0.0376 0.9182 1
P P1 4 0.2460 0.7224 0.1987 1
P P2 4 0.4063 0.1156 0.5802 1
] | 0.868 | 0.0 | 0.2898 | 0.0 |
MP | Li10Fe(SiO5)2 | data_[Li40Fe4Si8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [30.0495]
_cell_length_b [6.1726]
_cell_length_c [5.1610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.1247]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li10Fe(SiO5)2]
_chemical_formula_sum '[Li40 Fe4 Si8 O40]'
_cell_volume [945.1622]
_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 0.0677 0.2926 0.8954 1
Li Li1 8 0.1315 0.2154 0.2399 1
Li Li2 8 0.1953 0.2435 0.6025 1
Li Li3 4 0.0095 0.5000 0.2592 1
Li Li4 4 0.1322 0.0000 0.7801 1
Li Li5 4 0.1749 0.5000 0.9341 1
Li Li6 4 0.2303 0.5000 0.3243 1
Fe Fe7 4 0.0363 0.0000 0.1751 1
Si Si8 4 0.1008 0.5000 0.5083 1
Si Si9 4 0.2193 0.0000 0.1286 1
O O10 8 0.1291 0.2844 0.6261 1
O O11 8 0.1938 0.2248 0.2168 1
O O12 4 0.0000 0.2494 0.0000 1
O O13 4 0.0505 0.5000 0.6004 1
O O14 4 0.0927 0.0000 0.0536 1
O O15 4 0.0970 0.5000 0.1830 1
O O16 4 0.2138 0.0000 0.8060 1
O O17 4 0.2283 0.5000 0.7199 1
] | 1.824 | 0.055 | 0.435 | 0.0585 |
MP | Li4ScIn3(SiO3)8 | data_[Li4Sc1In3Si8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sc 1.3600 1.6000 0.8850
In 1.7800 1.5500 0.9400
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2]
_cell_length_a [5.4390]
_cell_length_b [9.1872]
_cell_length_c [9.5187]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7440]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [Li4ScIn3(SiO3)8]
_chemical_formula_sum '[Li4 Sc1 In3 Si8 O24]'
_cell_volume [465.6901]
_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 0.2486 0.0000 1
Li Li1 1 0.0000 0.2533 0.5000 1
Li Li2 1 0.5000 0.7467 0.5000 1
Li Li3 1 0.5000 0.7514 0.0000 1
Sc Sc4 1 0.5000 0.3893 0.5000 1
In In5 1 0.0000 0.6068 0.5000 1
In In6 1 0.0000 0.8912 0.0000 1
In In7 1 0.5000 0.1088 0.0000 1
Si Si8 2 0.2281 0.9153 0.6988 1
Si Si9 2 0.2287 0.5850 0.2000 1
Si Si10 2 0.2726 0.0861 0.3016 1
Si Si11 2 0.2726 0.4151 0.8003 1
O O12 2 0.0549 0.9862 0.3537 1
O O13 2 0.0552 0.5155 0.8523 1
O O14 2 0.2084 0.0848 0.1233 1
O O15 2 0.2177 0.4152 0.6218 1
O O16 2 0.2427 0.7565 0.6281 1
O O17 2 0.2436 0.7434 0.1287 1
O O18 2 0.2558 0.2566 0.8710 1
O O19 2 0.2717 0.2450 0.3759 1
O O20 2 0.2913 0.9167 0.8774 1
O O21 2 0.2928 0.5802 0.3782 1
O O22 2 0.4444 0.4847 0.1461 1
O O23 2 0.4448 0.0156 0.6468 1
] | 3.922 | 0.011 | 0.6129 | 0.0164 |
MP | AsCS2NOF8 | data_[As4C4S8N4O4F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [9.9739]
_cell_length_b [9.5180]
_cell_length_c [11.4166]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.2720]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [AsCS2NOF8]
_chemical_formula_sum '[As4 C4 S8 N4 O4 F32]'
_cell_volume [1082.0234]
_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
[
As As0 2 0.1942 0.2228 0.3729 1
As As1 2 0.3499 0.7504 0.0974 1
C C2 2 0.1059 0.2885 0.8041 1
C C3 2 0.2789 0.7505 0.6851 1
S S4 2 0.0824 0.2041 0.9528 1
S S5 2 0.2325 0.7514 0.5250 1
S S6 2 0.3129 0.2683 0.1233 1
S S7 2 0.4359 0.7575 0.3604 1
N N8 2 0.2190 0.2563 0.0088 1
N N9 2 0.3868 0.7561 0.4852 1
O O10 2 0.2195 0.3162 0.2358 1
O O11 2 0.3149 0.7499 0.2705 1
F F12 2 0.0024 0.2548 0.7288 1
F F13 2 0.0661 0.0427 0.8829 1
F F14 2 0.0713 0.3499 0.4062 1
F F15 2 0.0803 0.0888 0.4018 1
F F16 2 0.1063 0.4286 0.8217 1
F F17 2 0.1635 0.7514 0.7406 1
F F18 2 0.2218 0.2500 0.7591 1
F F19 2 0.2241 0.8796 0.0849 1
F F20 2 0.2261 0.6196 0.0844 1
F F21 2 0.2883 0.2758 0.4994 1
F F22 2 0.3196 0.0923 0.3506 1
F F23 2 0.3500 0.6345 0.7151 1
F F24 2 0.3524 0.8647 0.7157 1
F F25 2 0.3787 0.7504 0.9487 1
F F26 2 0.4714 0.8810 0.1316 1
F F27 2 0.4729 0.6212 0.1322 1
] | 1.219 | 0.25 | 0.3521 | 0.1834 |
MP | Li2MnPHO5 | data_[Li8Mn4P4H4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.4807]
_cell_length_b [9.6120]
_cell_length_c [5.5573]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.7911]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2MnPHO5]
_chemical_formula_sum '[Li8 Mn4 P4 H4 O20]'
_cell_volume [438.0007]
_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 0.3142 0.6574 0.2296 1
Li Li1 4 0.4137 0.1700 0.6639 1
Mn Mn2 4 0.0173 0.1311 0.7971 1
P P3 4 0.3143 0.0217 0.1273 1
H H4 4 0.0272 0.1217 0.3490 1
O O5 4 0.0492 0.6783 0.0831 1
O O6 4 0.1489 0.0307 0.2063 1
O O7 4 0.2699 0.0736 0.8486 1
O O8 4 0.3669 0.6328 0.6302 1
O O9 4 0.4393 0.1200 0.2944 1
] | 3.063 | 0.062 | 0.5532 | 0.0643 |
MP | Cs2TlBiBr6 | data_[Cs8Tl4Bi4Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Tl 1.6200 1.9000 1.3325
Bi 2.0200 1.6000 1.0350
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [12.0981]
_cell_length_b [12.0981]
_cell_length_c [12.0981]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2TlBiBr6]
_chemical_formula_sum '[Cs8 Tl4 Bi4 Br24]'
_cell_volume [1770.7064]
_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 0.2500 0.2500 0.2500 1
Tl Tl1 4 0.0000 0.0000 0.5000 1
Bi Bi2 4 0.0000 0.0000 0.0000 1
Br Br3 24 0.0000 0.0000 0.2378 1
] | 1.736 | 0.008 | 0.4244 | 0.0128 |
MP | Na5GdO4 | data_[Na40Gd8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Gd 1.2000 1.8000 1.0750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/nmc]
_cell_length_a [15.0840]
_cell_length_b [15.0840]
_cell_length_c [5.5464]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [137]
_chemical_formula_structural [Na5GdO4]
_chemical_formula_sum '[Na40 Gd8 O32]'
_cell_volume [1261.9434]
_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 16 0.1047 0.3514 0.5607 1
Na Na1 8 0.1276 0.1276 0.5000 1
Na Na2 8 0.2362 0.2362 0.0000 1
Na Na3 4 0.0000 0.5000 0.1234 1
Na Na4 2 0.0000 0.0000 0.0000 1
Na Na5 2 0.0000 0.0000 0.5000 1
Gd Gd6 8 0.0000 0.2353 0.0353 1
O O7 16 0.1226 0.2564 0.2511 1
O O8 8 0.0000 0.1303 0.7575 1
O O9 8 0.0000 0.3723 0.8641 1
] | 1.963 | 0.065 | 0.451 | 0.0667 |
MP | Na2Te(H5O4)2 | data_[Na16Te8H80O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Te 2.1000 1.4000 1.2933
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.5407]
_cell_length_b [7.5116]
_cell_length_c [17.7425]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.3581]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na2Te(H5O4)2]
_chemical_formula_sum '[Na16 Te8 H80 O64]'
_cell_volume [1789.7805]
_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 8 0.0486 0.4801 0.4253 1
Na Na1 4 0.0000 0.4705 0.2500 1
Na Na2 4 0.2500 0.2500 0.0000 1
Te Te3 8 0.1574 0.0199 0.6743 1
H H4 8 0.0010 0.1705 0.9546 1
H H5 8 0.0409 0.1710 0.0410 1
H H6 8 0.0489 0.1954 0.8413 1
H H7 8 0.0543 0.1497 0.3540 1
H H8 8 0.1513 0.3766 0.1447 1
H H9 8 0.1522 0.4107 0.6443 1
H H10 8 0.1570 0.2857 0.8391 1
H H11 8 0.1583 0.2514 0.3460 1
H H12 8 0.2033 0.3658 0.5391 1
H H13 8 0.2471 0.3985 0.4610 1
O O14 8 0.0268 0.0207 0.6201 1
O O15 8 0.0279 0.2516 0.9972 1
O O16 8 0.0839 0.3055 0.8289 1
O O17 8 0.0846 0.2593 0.3348 1
O O18 8 0.1107 0.4845 0.1533 1
O O19 8 0.2091 0.4554 0.4993 1
O O20 8 0.2112 0.1798 0.1297 1
O O21 8 0.2134 0.2069 0.6210 1
] | 4.54 | 0.012 | 0.6491 | 0.0176 |
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