Database
stringclasses 1
value | Reduced Formula
stringlengths 1
22
| CIF
stringlengths 841
6.86k
| Bandgap (eV)
stringlengths 3
5
| norm_Bandgap
stringlengths 3
22
|
|---|---|---|---|---|
MP | Rb2LiDyBr6 | data_[Rb8Li4Dy4Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Li 0.9800 1.4500 0.9000
Dy 1.2200 1.7500 1.1310
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.0824]
_cell_length_b [11.0824]
_cell_length_c [11.0824]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Rb2LiDyBr6]
_chemical_formula_sum '[Rb8 Li4 Dy4 Br24]'
_cell_volume [1361.1329]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.2500 0.2500 0.2500 1
Li Li1 4 0.0000 0.0000 0.5000 1
Dy Dy2 4 0.0000 0.0000 0.0000 1
Br Br3 24 0.0000 0.0000 0.2524 1
] | 4.144 | 0.4571428571428572 |
MP | K3P5RuSe10 | data_[K6P10Ru2Se20]
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
Ru 2.2000 1.3000 0.6610
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.3774]
_cell_length_b [7.4246]
_cell_length_c [12.6837]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.0843]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [K3P5RuSe10]
_chemical_formula_sum '[K6 P10 Ru2 Se20]'
_cell_volume [1069.8826]
_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 0.0129 0.7500 0.6078 1
K K1 2 0.0982 0.2500 0.9311 1
K K2 2 0.4727 0.2500 0.3878 1
P P3 4 0.4761 0.5201 0.0837 1
P P4 2 0.1360 0.7500 0.2739 1
P P5 2 0.2761 0.7500 0.4086 1
P P6 2 0.2773 0.7500 0.9423 1
Ru Ru7 2 0.3501 0.7500 0.1150 1
Se Se8 4 0.1866 0.5241 0.1687 1
Se Se9 4 0.2578 0.5045 0.4996 1
Se Se10 4 0.3409 0.5099 0.8384 1
Se Se11 2 0.0377 0.2500 0.6669 1
Se Se12 2 0.0939 0.7500 0.8813 1
Se Se13 2 0.3790 0.2500 0.1209 1
Se Se14 2 0.4383 0.7500 0.3122 1
] | 1.074 | 0.11847766133480421 |
MP | Na2Nd2PtO6 | data_[Na8Nd8Pt4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Nd 1.1400 1.8500 1.2765
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [9.4461]
_cell_length_b [9.3213]
_cell_length_c [6.6796]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3771]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Na2Nd2PtO6]
_chemical_formula_sum '[Na8 Nd8 Pt4 O24]'
_cell_volume [587.9702]
_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 0.1765 0.0707 0.1404 1
Na Na1 2 0.0000 0.2430 0.5000 1
Na Na2 2 0.0000 0.7535 0.0000 1
Nd Nd3 4 0.1782 0.9352 0.6484 1
Nd Nd4 2 0.0000 0.3771 0.0000 1
Nd Nd5 2 0.0000 0.6107 0.5000 1
Pt Pt6 4 0.2464 0.7530 0.2445 1
O O7 4 0.0591 0.8549 0.3169 1
O O8 4 0.0707 0.1451 0.8071 1
O O9 4 0.1232 0.5716 0.1873 1
O O10 4 0.1284 0.4243 0.6748 1
O O11 4 0.2444 0.8173 0.9472 1
O O12 4 0.2485 0.1858 0.4648 1
] | 2.145 | 0.23662437948152235 |
MP | SrAl2O4 | data_[Sr6Al12O24]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [9.0010]
_cell_length_b [9.0010]
_cell_length_c [8.5015]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [SrAl2O4]
_chemical_formula_sum '[Sr6 Al12 O24]'
_cell_volume [596.4968]
_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
[
Sr Sr0 2 0.0000 0.0000 0.2528 1
Sr Sr1 2 0.3333 0.6667 0.2451 1
Sr Sr2 2 0.3333 0.6667 0.7869 1
Al Al3 6 0.0161 0.6776 0.9464 1
Al Al4 6 0.0206 0.6825 0.5547 1
O O5 6 0.0930 0.5430 0.0202 1
O O6 6 0.0949 0.7253 0.7510 1
O O7 6 0.1131 0.8808 0.0383 1
O O8 6 0.2077 0.7905 0.4375 1
] | 4.056 | 0.4474351902923332 |
MP | Li2ErPCO7 | data_[Li4Er2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Er 1.2400 1.7500 1.0300
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.9076]
_cell_length_b [6.7395]
_cell_length_c [9.0885]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.3491]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li2ErPCO7]
_chemical_formula_sum '[Li4 Er2 P2 C2 O14]'
_cell_volume [300.0871]
_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 0.2030 0.5136 0.7993 1
Er Er1 2 0.2571 0.7500 0.3635 1
P P2 2 0.2753 0.2500 0.4072 1
C C3 2 0.2579 0.7500 0.0635 1
O O4 4 0.1460 0.0642 0.3335 1
O O5 2 0.0249 0.7500 0.1282 1
O O6 2 0.2324 0.2500 0.5774 1
O O7 2 0.2723 0.7500 0.9244 1
O O8 2 0.4095 0.7500 0.6031 1
O O9 2 0.4791 0.7500 0.1547 1
] | 5.067 | 0.5589630446773305 |
MP | CaMn8O16 | data_[Ca2Mn16O32]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [9.7987]
_cell_length_b [5.9671]
_cell_length_c [13.9772]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.1830]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [CaMn8O16]
_chemical_formula_sum '[Ca2 Mn16 O32]'
_cell_volume [586.0647]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.9166 0.1239 0.4250 1
Mn Mn1 2 0.1775 0.3694 0.3305 1
Mn Mn2 2 0.1776 0.1268 0.8314 1
Mn Mn3 2 0.4718 0.3734 0.1427 1
Mn Mn4 2 0.4766 0.1248 0.6448 1
Mn Mn5 2 0.5064 0.1209 0.3430 1
Mn Mn6 2 0.5232 0.3770 0.8504 1
Mn Mn7 2 0.8120 0.1242 0.1554 1
Mn Mn8 2 0.8123 0.3745 0.6653 1
O O9 2 0.0458 0.3752 0.7035 1
O O10 2 0.0491 0.1192 0.1999 1
O O11 2 0.2778 0.3783 0.9519 1
O O12 2 0.2791 0.1226 0.4534 1
O O13 2 0.3450 0.1210 0.1460 1
O O14 2 0.3556 0.3731 0.6548 1
O O15 2 0.3741 0.1258 0.8339 1
O O16 2 0.3776 0.3683 0.3371 1
O O17 2 0.6082 0.3762 0.6552 1
O O18 2 0.6160 0.1254 0.1585 1
O O19 2 0.6431 0.3553 0.3367 1
O O20 2 0.6461 0.1084 0.8378 1
O O21 2 0.7080 0.1170 0.5327 1
O O22 2 0.7127 0.3740 0.0395 1
O O23 2 0.9388 0.1120 0.7929 1
O O24 2 0.9452 0.3484 0.2978 1
] | 0.124 | 0.013678985107556536 |
MP | InFe17O24 | data_[In2Fe34O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [6.0010]
_cell_length_b [18.1402]
_cell_length_c [8.6010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [InFe17O24]
_chemical_formula_sum '[In2 Fe34 O48]'
_cell_volume [936.3029]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 2 0.0000 0.0000 0.1297 1
Fe Fe1 8 0.2472 0.3318 0.7524 1
Fe Fe2 4 0.0000 0.0845 0.5084 1
Fe Fe3 4 0.0000 0.1648 0.8702 1
Fe Fe4 4 0.0000 0.2518 0.4969 1
Fe Fe5 4 0.0000 0.3344 0.1345 1
Fe Fe6 4 0.0000 0.4175 0.4962 1
Fe Fe7 4 0.2452 0.5000 0.2478 1
Fe Fe8 2 0.0000 0.5000 0.8643 1
O O9 8 0.2306 0.3360 0.4987 1
O O10 8 0.2346 0.1675 0.5061 1
O O11 4 0.0000 0.0785 0.7410 1
O O12 4 0.0000 0.0916 0.2721 1
O O13 4 0.0000 0.2507 0.2638 1
O O14 4 0.0000 0.2513 0.7410 1
O O15 4 0.0000 0.4167 0.7263 1
O O16 4 0.0000 0.4191 0.2677 1
O O17 4 0.2145 0.5000 0.4896 1
O O18 4 0.2376 0.0000 0.5025 1
] | 0.214 | 0.023607280750137894 |
MP | Li2Cr2Si4O11 | data_[Li4Cr4Si8O22]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.1336]
_cell_length_b [7.8265]
_cell_length_c [8.8197]
_cell_angle_alpha [98.5505]
_cell_angle_beta [102.0414]
_cell_angle_gamma [108.5350]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2Cr2Si4O11]
_chemical_formula_sum '[Li4 Cr4 Si8 O22]'
_cell_volume [444.1556]
_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 0.1511 0.7450 0.1534 1
Li Li1 2 0.3789 0.2188 0.7988 1
Cr Cr2 2 0.1196 0.3810 0.6142 1
Cr Cr3 2 0.3647 0.6139 0.4004 1
Si Si4 2 0.0443 0.7803 0.7677 1
Si Si5 2 0.2251 0.0263 0.3970 1
Si Si6 2 0.2429 0.3860 0.0358 1
Si Si7 2 0.4787 0.7827 0.7808 1
O O8 2 0.0122 0.0504 0.2947 1
O O9 2 0.0222 0.2572 0.0680 1
O O10 2 0.0726 0.4069 0.3734 1
O O11 2 0.1650 0.8119 0.4068 1
O O12 2 0.1870 0.3776 0.8493 1
O O13 2 0.2966 0.8510 0.8230 1
O O14 2 0.3281 0.5897 0.1571 1
O O15 2 0.3426 0.1862 0.5599 1
O O16 2 0.3649 0.0390 0.2639 1
O O17 2 0.3944 0.6012 0.6350 1
O O18 2 0.3977 0.2641 0.0603 1
] | 1.856 | 0.20474351902923332 |
MP | KMg30SbO32 | data_[K1Mg30Sb1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mg 1.3100 1.5000 0.8600
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.6370]
_cell_length_b [8.6370]
_cell_length_c [8.6920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [KMg30SbO32]
_chemical_formula_sum '[K1 Mg30 Sb1 O32]'
_cell_volume [648.3994]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.0000 0.0000 0.0000 1
Mg Mg1 8 0.0000 0.2577 0.2443 1
Mg Mg2 8 0.2507 0.5000 0.2486 1
Mg Mg3 4 0.2519 0.2519 0.0000 1
Mg Mg4 4 0.2555 0.2555 0.5000 1
Mg Mg5 2 0.0000 0.5000 0.0000 1
Mg Mg6 2 0.0000 0.5000 0.5000 1
Mg Mg7 1 0.5000 0.5000 0.0000 1
Mg Mg8 1 0.5000 0.5000 0.5000 1
Sb Sb9 1 0.0000 0.0000 0.5000 1
O O10 8 0.2491 0.2491 0.2506 1
O O11 4 0.0000 0.2649 0.5000 1
O O12 4 0.0000 0.2742 0.0000 1
O O13 4 0.0000 0.5000 0.2532 1
O O14 4 0.2526 0.5000 0.5000 1
O O15 4 0.2545 0.5000 0.0000 1
O O16 2 0.0000 0.0000 0.2583 1
O O17 2 0.5000 0.5000 0.2513 1
] | 1.835 | 0.202426916712631 |
MP | VB(PbO2)4 | data_[V4B4Pb16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
B 2.0400 0.8500 0.4100
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.6019]
_cell_length_b [7.2441]
_cell_length_c [13.1351]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.9662]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [VB(PbO2)4]
_chemical_formula_sum '[V4 B4 Pb16 O32]'
_cell_volume [928.8239]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.1015 0.7452 0.4017 1
B B1 4 0.4616 0.2342 0.1394 1
Pb Pb2 4 0.1437 0.2300 0.4340 1
Pb Pb3 4 0.2393 0.0144 0.7348 1
Pb Pb4 4 0.2471 0.5097 0.7038 1
Pb Pb5 4 0.4561 0.6903 0.0763 1
O O6 4 0.0532 0.1663 0.0943 1
O O7 4 0.0689 0.6390 0.7783 1
O O8 4 0.1806 0.5988 0.0088 1
O O9 4 0.2181 0.5626 0.4177 1
O O10 4 0.2974 0.2124 0.3366 1
O O11 4 0.3221 0.2499 0.6172 1
O O12 4 0.4677 0.5886 0.2953 1
O O13 4 0.4757 0.6324 0.9030 1
] | 2.966 | 0.3271924986210701 |
MP | Li4V3P8O29 | data_[Li8V6P16O58]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.7702]
_cell_length_b [9.7749]
_cell_length_c [14.1895]
_cell_angle_alpha [89.9276]
_cell_angle_beta [89.5802]
_cell_angle_gamma [60.0201]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4V3P8O29]
_chemical_formula_sum '[Li8 V6 P16 O58]'
_cell_volume [1173.7787]
_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 0.0952 0.6677 0.5600 1
Li Li1 1 0.2328 0.6797 0.0589 1
Li Li2 1 0.2332 0.0925 0.5593 1
Li Li3 1 0.3079 0.9192 0.9381 1
Li Li4 1 0.6642 0.2343 0.5610 1
Li Li5 1 0.6823 0.0938 0.0564 1
Li Li6 1 0.9059 0.7765 0.9373 1
Li Li7 1 0.9947 0.0022 0.5079 1
V V8 1 0.0019 0.5608 0.7497 1
V V9 1 0.4303 0.0047 0.7454 1
V V10 1 0.4389 0.5649 0.2550 1
V V11 1 0.5655 0.9970 0.2532 1
V V12 1 0.5689 0.4315 0.7502 1
V V13 1 0.9995 0.4325 0.2474 1
P P14 1 0.0827 0.2291 0.8450 1
P P15 1 0.0852 0.6879 0.3415 1
P P16 1 0.2217 0.0877 0.3394 1
P P17 1 0.2316 0.6808 0.8429 1
P P18 1 0.3073 0.7751 0.6598 1
P P19 1 0.3192 0.9084 0.1580 1
P P20 1 0.3364 0.3345 0.1316 1
P P21 1 0.3368 0.3351 0.6276 1
P P22 1 0.6602 0.6716 0.8671 1
P P23 1 0.6689 0.6657 0.3677 1
P P24 1 0.6777 0.0900 0.8417 1
P P25 1 0.6888 0.2245 0.3442 1
P P26 1 0.7761 0.3116 0.1621 1
P P27 1 0.7788 0.9142 0.6612 1
P P28 1 0.9122 0.7730 0.1596 1
P P29 1 0.9178 0.3033 0.6599 1
O O30 1 0.0012 0.7642 0.0710 1
O O31 1 0.0047 0.2347 0.9349 1
O O32 1 0.0047 0.1954 0.5787 1
O O33 1 0.0144 0.7724 0.4316 1
O O34 1 0.0822 0.6652 0.8409 1
O O35 1 0.0822 0.5329 0.3270 1
O O36 1 0.0834 0.2591 0.3297 1
O O37 1 0.0941 0.3808 0.8206 1
O O38 1 0.1847 0.3413 0.1773 1
O O39 1 0.1919 0.4904 0.6654 1
O O40 1 0.2002 0.7889 0.5810 1
O O41 1 0.2075 0.9971 0.2487 1
O O42 1 0.2138 0.0144 0.4296 1
O O43 1 0.2139 0.7984 0.7592 1
O O44 1 0.2465 0.7515 0.9337 1
O O45 1 0.2482 0.9869 0.0680 1
O O46 1 0.2537 0.0839 0.8342 1
O O47 1 0.2577 0.6553 0.3298 1
O O48 1 0.3203 0.1914 0.6641 1
O O49 1 0.3351 0.3405 0.0272 1
O O50 1 0.3389 0.4818 0.1748 1
O O51 1 0.3403 0.9147 0.6571 1
O O52 1 0.3422 0.7390 0.1635 1
O O53 1 0.3538 0.3323 0.5225 1
O O54 1 0.3808 0.5194 0.8213 1
O O55 1 0.3810 0.0878 0.3253 1
O O56 1 0.4621 0.6148 0.6693 1
O O57 1 0.4784 0.9020 0.1798 1
O O58 1 0.4825 0.1807 0.1714 1
O O59 1 0.4916 0.3220 0.6732 1
O O60 1 0.5104 0.8175 0.8257 1
O O61 1 0.5171 0.6707 0.3236 1
O O62 1 0.5172 0.1042 0.8221 1
O O63 1 0.5308 0.3826 0.3292 1
O O64 1 0.6192 0.9187 0.6686 1
O O65 1 0.6214 0.4719 0.1800 1
O O66 1 0.6528 0.6652 0.9716 1
O O67 1 0.6557 0.0863 0.3282 1
O O68 1 0.6599 0.5244 0.8167 1
O O69 1 0.6617 0.2560 0.8329 1
O O70 1 0.6642 0.6702 0.4717 1
O O71 1 0.6702 0.8147 0.3230 1
O O72 1 0.7425 0.3377 0.6610 1
O O73 1 0.7434 0.9190 0.1598 1
O O74 1 0.7507 0.0075 0.9327 1
O O75 1 0.7653 0.2125 0.4361 1
O O76 1 0.7695 0.2227 0.0803 1
O O77 1 0.7962 0.0052 0.5817 1
O O78 1 0.7994 0.9865 0.7594 1
O O79 1 0.8024 0.2108 0.2588 1
O O80 1 0.8124 0.6715 0.8306 1
O O81 1 0.8132 0.5182 0.3221 1
O O82 1 0.9045 0.6209 0.1763 1
O O83 1 0.9169 0.3428 0.1644 1
O O84 1 0.9175 0.7408 0.6622 1
O O85 1 0.9197 0.4587 0.6664 1
O O86 1 0.9912 0.2086 0.7561 1
O O87 1 0.9958 0.7971 0.2508 1
] | 0.633 | 0.06982901268615554 |
MP | Ba(CuS)2 | data_[Ba2Cu4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.9194]
_cell_length_b [3.9194]
_cell_length_c [12.6315]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ba(CuS)2]
_chemical_formula_sum '[Ba2 Cu4 S4]'
_cell_volume [194.0432]
_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
Cu Cu1 4 0.0000 0.5000 0.2500 1
S S2 4 0.0000 0.0000 0.3604 1
] | 0.501 | 0.055267512410369556 |
MP | ZnIn3AsSe4 | data_[Zn1In3As1Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
In 1.7800 1.5500 0.9400
As 2.1800 1.1500 0.6600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.9761]
_cell_length_b [7.2745]
_cell_length_c [7.3186]
_cell_angle_alpha [80.0861]
_cell_angle_beta [66.0145]
_cell_angle_gamma [65.8204]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ZnIn3AsSe4]
_chemical_formula_sum '[Zn1 In3 As1 Se4]'
_cell_volume [265.1827]
_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
[
Zn Zn0 1 0.9872 0.0035 0.9984 1
In In1 1 0.3967 0.3955 0.8080 1
In In2 1 0.6120 0.6029 0.1934 1
In In3 1 0.8029 0.8005 0.6014 1
As As4 1 0.4262 0.7163 0.9040 1
Se Se5 1 0.0520 0.2789 0.1129 1
Se Se6 1 0.2570 0.4801 0.4908 1
Se Se7 1 0.6462 0.9181 0.2960 1
Se Se8 1 0.8699 0.1042 0.6951 1
] | 0.818 | 0.09023717595146166 |
MP | KCoH3(CO2)3 | data_[K4Co4H12C12O24]
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
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.7966]
_cell_length_b [9.0988]
_cell_length_c [6.8379]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.8700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KCoH3(CO2)3]
_chemical_formula_sum '[K4 Co4 H12 C12 O24]'
_cell_volume [670.1969]
_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 0.0998 0.7500 1
Co Co1 4 0.2500 0.2500 0.5000 1
H H2 8 0.1219 0.4441 0.9925 1
H H3 4 0.0000 0.3766 0.2500 1
C C4 8 0.1790 0.4415 0.8634 1
C C5 4 0.0000 0.2547 0.2500 1
O O6 8 0.0706 0.1891 0.3779 1
O O7 8 0.1645 0.3310 0.7516 1
O O8 8 0.2484 0.0496 0.6589 1
] | 2.313 | 0.2551571980143409 |
MP | K2Dy4Cu4Se9 | data_[K4Dy8Cu8Se18]
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
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.3313]
_cell_length_b [4.1149]
_cell_length_c [16.5198]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3702]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K2Dy4Cu4Se9]
_chemical_formula_sum '[K4 Dy8 Cu8 Se18]'
_cell_volume [919.0577]
_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 0.0327 0.0000 0.2694 1
Dy Dy1 4 0.1550 0.5000 0.5563 1
Dy Dy2 4 0.2318 0.0000 0.1032 1
Cu Cu3 4 0.0756 0.5000 0.9713 1
Cu Cu4 4 0.2402 0.0000 0.7286 1
Se Se5 4 0.1071 0.5000 0.1297 1
Se Se6 4 0.1352 0.0000 0.9220 1
Se Se7 4 0.1443 0.5000 0.7229 1
Se Se8 4 0.1986 0.5000 0.3957 1
Se Se9 2 0.0000 0.0000 0.5000 1
] | 0.729 | 0.08041919470490899 |
MP | Cs2Na3InO4 | data_[Cs8Na12In4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Na 0.9300 1.8000 1.1600
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.4460]
_cell_length_b [10.3598]
_cell_length_c [12.6258]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.1151]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs2Na3InO4]
_chemical_formula_sum '[Cs8 Na12 In4 O16]'
_cell_volume [786.5286]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.2739 0.5023 0.6347 1
Cs Cs1 4 0.2840 0.7266 0.3917 1
Na Na2 4 0.0879 0.0295 0.7047 1
Na Na3 4 0.3615 0.5114 0.0681 1
Na Na4 4 0.3901 0.2450 0.2987 1
In In5 4 0.1028 0.2159 0.4359 1
O O6 4 0.2136 0.1073 0.8917 1
O O7 4 0.2213 0.1901 0.6132 1
O O8 4 0.2388 0.6819 0.1493 1
O O9 4 0.2618 0.0653 0.3769 1
] | 2.429 | 0.26795366795366793 |
MP | Ca2LaF7 | data_[Ca4La2F14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
La 1.1000 1.9500 1.1720
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [6.8797]
_cell_length_b [4.0862]
_cell_length_c [9.8875]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9868]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ca2LaF7]
_chemical_formula_sum '[Ca4 La2 F14]'
_cell_volume [277.9140]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.1544 0.5000 0.3345 1
Ca Ca1 2 0.3428 0.0000 0.6484 1
La La2 2 0.0336 0.0000 0.9999 1
F F3 2 0.0113 0.0000 0.2582 1
F F4 2 0.0149 0.0000 0.7358 1
F F5 2 0.1739 0.5000 0.5718 1
F F6 2 0.1980 0.5000 0.0136 1
F F7 2 0.3351 0.0000 0.4172 1
F F8 2 0.3586 0.0000 0.8764 1
F F9 2 0.3688 0.0000 0.1275 1
] | 5.79 | 0.6387203530060673 |
MP | Li32Mn3Cr13O48 | data_[Li32Mn3Cr13O48]
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
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.0158]
_cell_length_b [8.7176]
_cell_length_c [19.4528]
_cell_angle_alpha [81.9312]
_cell_angle_beta [85.3729]
_cell_angle_gamma [89.5746]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li32Mn3Cr13O48]
_chemical_formula_sum '[Li32 Mn3 Cr13 O48]'
_cell_volume [839.4151]
_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 0.0004 0.4987 0.7497 1
Li Li1 1 0.0037 0.8312 0.7497 1
Li Li2 1 0.0105 0.8322 0.2496 1
Li Li3 1 0.1255 0.6238 0.8749 1
Li Li4 1 0.1263 0.6259 0.3750 1
Li Li5 1 0.2415 0.4187 0.0000 1
Li Li6 1 0.2441 0.4199 0.4997 1
Li Li7 1 0.2455 0.7503 0.5000 1
Li Li8 1 0.2517 0.7503 0.9994 1
Li Li9 1 0.2605 0.0811 0.0001 1
Li Li10 1 0.2609 0.0802 0.5004 1
Li Li11 1 0.3766 0.8770 0.1250 1
Li Li12 1 0.3769 0.8767 0.6251 1
Li Li13 1 0.4917 0.6695 0.2506 1
Li Li14 1 0.4958 0.6693 0.7498 1
Li Li15 1 0.4994 0.9999 0.7501 1
Li Li16 1 0.5008 0.9995 0.2499 1
Li Li17 1 0.5093 0.3307 0.2503 1
Li Li18 1 0.5105 0.3317 0.7500 1
Li Li19 1 0.6252 0.1249 0.3750 1
Li Li20 1 0.6253 0.1252 0.8749 1
Li Li21 1 0.7405 0.9203 0.5000 1
Li Li22 1 0.7417 0.9218 0.9994 1
Li Li23 1 0.7490 0.2497 0.0002 1
Li Li24 1 0.7506 0.2489 0.5001 1
Li Li25 1 0.7558 0.5792 0.9999 1
Li Li26 1 0.7564 0.5797 0.5002 1
Li Li27 1 0.8744 0.3736 0.1248 1
Li Li28 1 0.8757 0.3751 0.6247 1
Li Li29 1 0.9890 0.1677 0.2503 1
Li Li30 1 0.9900 0.1693 0.7501 1
Li Li31 1 0.9974 0.4993 0.2507 1
Mn Mn32 1 0.6238 0.7919 0.8756 1
Mn Mn33 1 0.6251 0.4581 0.3748 1
Mn Mn34 1 0.8719 0.7073 0.6257 1
Cr Cr35 1 0.1177 0.9551 0.8755 1
Cr Cr36 1 0.1191 0.9620 0.3753 1
Cr Cr37 1 0.1313 0.2879 0.8743 1
Cr Cr38 1 0.1326 0.2942 0.3745 1
Cr Cr39 1 0.3731 0.2132 0.1246 1
Cr Cr40 1 0.3747 0.5481 0.1246 1
Cr Cr41 1 0.3752 0.2132 0.6244 1
Cr Cr42 1 0.3752 0.5464 0.6249 1
Cr Cr43 1 0.6254 0.4627 0.8748 1
Cr Cr44 1 0.6279 0.7875 0.3753 1
Cr Cr45 1 0.8703 0.7023 0.1262 1
Cr Cr46 1 0.8805 0.0380 0.6250 1
Cr Cr47 1 0.8817 0.0379 0.1248 1
O O48 1 0.0319 0.8927 0.0696 1
O O49 1 0.0338 0.8922 0.5694 1
O O50 1 0.0637 0.5773 0.0673 1
O O51 1 0.0674 0.5731 0.5678 1
O O52 1 0.0805 0.2142 0.5684 1
O O53 1 0.0812 0.2153 0.0683 1
O O54 1 0.1701 0.0361 0.6813 1
O O55 1 0.1709 0.0357 0.1812 1
O O56 1 0.1761 0.6773 0.6821 1
O O57 1 0.1841 0.6740 0.1832 1
O O58 1 0.2171 0.3586 0.1803 1
O O59 1 0.2195 0.3594 0.6808 1
O O60 1 0.2814 0.1480 0.3186 1
O O61 1 0.2825 0.1434 0.8189 1
O O62 1 0.3230 0.8238 0.8184 1
O O63 1 0.3242 0.4664 0.3186 1
O O64 1 0.3271 0.8234 0.3178 1
O O65 1 0.3306 0.4650 0.8185 1
O O66 1 0.4216 0.2871 0.9310 1
O O67 1 0.4240 0.9260 0.4322 1
O O68 1 0.4317 0.2861 0.4304 1
O O69 1 0.4321 0.9277 0.9323 1
O O70 1 0.4612 0.6032 0.4312 1
O O71 1 0.4621 0.6094 0.9311 1
O O72 1 0.5336 0.3950 0.5688 1
O O73 1 0.5354 0.3967 0.0692 1
O O74 1 0.5612 0.7113 0.0688 1
O O75 1 0.5708 0.7128 0.5694 1
O O76 1 0.5758 0.0723 0.0674 1
O O77 1 0.5768 0.0716 0.5674 1
O O78 1 0.6733 0.1749 0.6819 1
O O79 1 0.6743 0.1757 0.1820 1
O O80 1 0.6843 0.5355 0.6811 1
O O81 1 0.6870 0.5372 0.1817 1
O O82 1 0.7097 0.8533 0.6814 1
O O83 1 0.7143 0.8525 0.1811 1
O O84 1 0.7861 0.6419 0.3193 1
O O85 1 0.7874 0.6451 0.8195 1
O O86 1 0.8175 0.9635 0.8193 1
O O87 1 0.8186 0.3222 0.3178 1
O O88 1 0.8278 0.3229 0.8175 1
O O89 1 0.8302 0.9641 0.3186 1
O O90 1 0.9186 0.7851 0.4315 1
O O91 1 0.9213 0.4259 0.9322 1
O O92 1 0.9262 0.7843 0.9313 1
O O93 1 0.9269 0.4259 0.4316 1
O O94 1 0.9678 0.1055 0.4311 1
O O95 1 0.9691 0.1024 0.9313 1
] | 0.978 | 0.10788747931605075 |
MP | BaSrPdF6 | data_[Ba4Sr4Pd4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
Pd 2.2000 1.4000 0.8462
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Aea2]
_cell_length_a [6.0659]
_cell_length_b [6.0935]
_cell_length_c [17.1627]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [41]
_chemical_formula_structural [BaSrPdF6]
_chemical_formula_sum '[Ba4 Sr4 Pd4 F24]'
_cell_volume [634.3760]
_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 0.0000 0.1639 1
Sr Sr1 4 0.0000 0.0000 0.8397 1
Pd Pd2 4 0.0000 0.0000 0.4959 1
F F3 8 0.1589 0.1621 0.5809 1
F F4 8 0.1612 0.1674 0.4125 1
F F5 8 0.2472 0.2541 0.7569 1
] | 1.464 | 0.16150027578599008 |
MP | K2AlF5 | data_[K2Al1F5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Al 1.6100 1.2500 0.6750
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [6.0370]
_cell_length_b [6.0370]
_cell_length_c [3.7518]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [K2AlF5]
_chemical_formula_sum '[K2 Al1 F5]'
_cell_volume [136.7337]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.5000 0.5000 1
Al Al1 1 0.0000 0.0000 0.0000 1
F F2 4 0.2121 0.2121 0.0000 1
F F3 1 0.0000 0.0000 0.5000 1
] | 6.324 | 0.6976282404853834 |
MP | Lu2(SO4)3 | data_[Lu12S18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [9.0833]
_cell_length_b [9.0833]
_cell_length_c [23.3698]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Lu2(SO4)3]
_chemical_formula_sum '[Lu12 S18 O72]'
_cell_volume [1669.8287]
_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
[
Lu Lu0 12 0.0000 0.0000 0.1440 1
S S1 18 0.0000 0.2874 0.7500 1
O O2 36 0.0276 0.8181 0.9085 1
O O3 36 0.0281 0.2082 0.6989 1
] | 6.036 | 0.665857694429123 |
MP | BaO2 | data_[Ba2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.8659]
_cell_length_b [3.8659]
_cell_length_c [6.9783]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [BaO2]
_chemical_formula_sum '[Ba2 O4]'
_cell_volume [104.2937]
_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
O O1 4 0.0000 0.0000 0.3923 1
] | 2.235 | 0.2465526751241037 |
MP | LiCoBO3 | data_[Li3Co3B3O9]
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
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-6]
_cell_length_a [8.1569]
_cell_length_b [8.1569]
_cell_length_c [3.0893]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [174]
_chemical_formula_structural [LiCoBO3]
_chemical_formula_sum '[Li3 Co3 B3 O9]'
_cell_volume [178.0045]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 3 0.3020 0.0205 0.0000 1
Co Co1 3 0.0141 0.6401 0.5000 1
B B2 1 0.0000 0.0000 0.5000 1
B B3 1 0.3333 0.6667 0.0000 1
B B4 1 0.6667 0.3333 0.0000 1
O O5 3 0.1960 0.0896 0.5000 1
O O6 3 0.2170 0.7471 0.0000 1
O O7 3 0.5517 0.4143 0.0000 1
] | 2.45 | 0.2702702702702703 |
MP | Na4Cu(AsO4)2 | data_[Na4Cu1As2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cu 1.9000 1.3500 0.8200
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.9475]
_cell_length_b [5.9784]
_cell_length_c [7.0572]
_cell_angle_alpha [98.3997]
_cell_angle_beta [90.9117]
_cell_angle_gamma [105.9727]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na4Cu(AsO4)2]
_chemical_formula_sum '[Na4 Cu1 As2 O8]'
_cell_volume [198.1808]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.1614 0.2612 0.5749 1
Na Na1 2 0.2882 0.5745 0.1682 1
Cu Cu2 1 0.0000 0.0000 0.0000 1
As As3 2 0.3981 0.8038 0.7352 1
O O4 2 0.2347 0.5687 0.8453 1
O O5 2 0.2360 0.1448 0.2387 1
O O6 2 0.3128 0.7242 0.4943 1
O O7 2 0.3164 0.0616 0.8311 1
] | 0.7 | 0.07722007722007722 |
MP | Ca5Si2SO12 | data_[Ca20Si8S4O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.9334]
_cell_length_b [15.5273]
_cell_length_c [10.2761]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ca5Si2SO12]
_chemical_formula_sum '[Ca20 Si8 S4 O48]'
_cell_volume [1106.2989]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.1379 0.5861 0.5663 1
Ca Ca1 8 0.1407 0.5960 0.1581 1
Ca Ca2 4 0.0505 0.2500 0.1936 1
Si Si3 8 0.1534 0.5747 0.8661 1
S S4 4 0.0146 0.2500 0.5892 1
O O5 8 0.0320 0.1090 0.0457 1
O O6 8 0.0682 0.6706 0.3512 1
O O7 8 0.1138 0.0091 0.7695 1
O O8 8 0.1808 0.0513 0.4759 1
O O9 8 0.2103 0.6543 0.7673 1
O O10 4 0.0431 0.7500 0.5510 1
O O11 4 0.2275 0.2500 0.6067 1
] | 4.52 | 0.49862107004964146 |
MP | K4Mn3P6(HO3)8 | data_[K8Mn6P12H16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
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 [9.0567]
_cell_length_b [6.6658]
_cell_length_c [20.1324]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.7802]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K4Mn3P6(HO3)8]
_chemical_formula_sum '[K8 Mn6 P12 H16 O48]'
_cell_volume [1112.2098]
_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 0.2035 0.5122 0.6832 1
K K1 4 0.4191 0.0074 0.8883 1
Mn Mn2 4 0.1354 0.1751 0.4946 1
Mn Mn3 2 0.5000 0.0000 0.5000 1
P P4 4 0.1232 0.1045 0.3481 1
P P5 4 0.1978 0.6670 0.4857 1
P P6 4 0.4094 0.0797 0.6524 1
H H7 4 0.0414 0.1781 0.7537 1
H H8 4 0.1136 0.7222 0.3681 1
H H9 4 0.1527 0.5040 0.1447 1
H H10 4 0.4726 0.6947 0.2237 1
O O11 4 0.0275 0.6521 0.1361 1
O O12 4 0.1017 0.6561 0.9997 1
O O13 4 0.1086 0.6080 0.4007 1
O O14 4 0.1122 0.6031 0.8125 1
O O15 4 0.1438 0.2314 0.7945 1
O O16 4 0.1904 0.0220 0.0275 1
O O17 4 0.2364 0.1127 0.6525 1
O O18 4 0.2721 0.1303 0.4202 1
O O19 4 0.3714 0.7252 0.4989 1
O O20 4 0.3983 0.1181 0.5755 1
O O21 4 0.4613 0.6469 0.1725 1
O O22 4 0.4756 0.7252 0.7920 1
] | 3.753 | 0.4140099282956426 |
MP | Cu2AgBiPbS4 | data_[Cu8Ag4Bi4Pb4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Ag 1.9300 1.6000 1.0867
Bi 2.0200 1.6000 1.0350
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.8634]
_cell_length_b [4.1539]
_cell_length_c [14.7771]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cu2AgBiPbS4]
_chemical_formula_sum '[Cu8 Ag4 Bi4 Pb4 S16]'
_cell_volume [789.5910]
_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 0.0568 0.7500 0.8564 1
Cu Cu1 4 0.0578 0.7500 0.1335 1
Ag Ag2 4 0.1684 0.2500 0.9227 1
Bi Bi3 4 0.0711 0.2500 0.3979 1
Pb Pb4 4 0.2127 0.2500 0.6673 1
S S5 4 0.0080 0.7500 0.2857 1
S S6 4 0.1027 0.2500 0.0836 1
S S7 4 0.1277 0.7500 0.5317 1
S S8 4 0.2217 0.7500 0.8156 1
] | 0.529 | 0.05835631549917265 |
MP | TiCuB | data_[Ti4Cu4B4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Cu 1.9000 1.3500 0.8200
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.2367]
_cell_length_b [5.2367]
_cell_length_c [5.2367]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [TiCuB]
_chemical_formula_sum '[Ti4 Cu4 B4]'
_cell_volume [143.6083]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.0000 0.0000 0.5000 1
Cu Cu1 4 0.0000 0.0000 0.0000 1
B B2 4 0.2500 0.2500 0.7500 1
] | 0.179 | 0.019746276889134034 |
MP | LiMnPO4 | data_[Li4Mn4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [8.0569]
_cell_length_b [5.4977]
_cell_length_c [8.5756]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.6081]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [LiMnPO4]
_chemical_formula_sum '[Li4 Mn4 P4 O16]'
_cell_volume [367.5768]
_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 0.0311 0.1513 0.4305 1
Li Li1 2 0.5022 0.3417 0.7166 1
Mn Mn2 2 0.1331 0.3414 0.8032 1
Mn Mn3 2 0.6329 0.1653 0.1033 1
P P4 2 0.2578 0.1640 0.1755 1
P P5 2 0.7540 0.3356 0.4846 1
O O6 2 0.1208 0.1609 0.0105 1
O O7 2 0.1816 0.2876 0.3056 1
O O8 2 0.3091 0.1044 0.7266 1
O O9 2 0.4141 0.3150 0.1554 1
O O10 2 0.6259 0.2018 0.5639 1
O O11 2 0.6818 0.4052 0.9361 1
O O12 2 0.7806 0.1976 0.3346 1
O O13 2 0.9363 0.3367 0.5998 1
] | 3.66 | 0.4037506894649752 |
MP | MnH16C4S4(N4Cl)2 | data_[Mn4H64C16S16N32Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P4_2/n]
_cell_length_a [13.8226]
_cell_length_b [13.8226]
_cell_length_c [9.7659]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [86]
_chemical_formula_structural [MnH16C4S4(N4Cl)2]
_chemical_formula_sum '[Mn4 H64 C16 S16 N32 Cl8]'
_cell_volume [1865.9114]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.2500 0.2500 0.7500 1
H H1 8 0.0487 0.9195 0.7795 1
H H2 8 0.0492 0.7509 0.5168 1
H H3 8 0.0540 0.2551 0.0091 1
H H4 8 0.0596 0.7139 0.0761 1
H H5 8 0.0777 0.2490 0.5337 1
H H6 8 0.0880 0.6037 0.8052 1
H H7 8 0.1260 0.8622 0.8973 1
H H8 8 0.1447 0.6683 0.6721 1
C C9 8 0.0005 0.8353 0.1596 1
C C10 8 0.0046 0.3244 0.6815 1
S S11 8 0.0948 0.8632 0.2667 1
S S12 8 0.1030 0.3615 0.7753 1
N N13 8 0.0030 0.7608 0.0716 1
N N14 8 0.0113 0.2704 0.5685 1
N N15 8 0.0794 0.1100 0.1623 1
N N16 8 0.0835 0.6491 0.7243 1
Cl Cl17 8 0.2442 0.2472 0.4855 1
] | 1.643 | 0.18124655267512413 |
MP | La6OsI10 | data_[La6Os1I10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Os 2.2000 1.3000 0.6730
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.1905]
_cell_length_b [10.1371]
_cell_length_c [10.1652]
_cell_angle_alpha [107.6862]
_cell_angle_beta [97.2293]
_cell_angle_gamma [105.4786]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [La6OsI10]
_chemical_formula_sum '[La6 Os1 I10]'
_cell_volume [755.0105]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.1372 0.8646 0.3207 1
La La1 2 0.3828 0.9568 0.7366 1
La La2 2 0.4683 0.2832 0.5842 1
Os Os3 1 0.5000 0.0000 0.5000 1
I I4 2 0.0460 0.1810 0.4121 1
I I5 2 0.1440 0.5408 0.2281 1
I I6 2 0.2410 0.9145 0.0386 1
I I7 2 0.2932 0.2621 0.8518 1
I I8 2 0.4141 0.6298 0.6806 1
] | 0.088 | 0.009707666850523993 |
MP | K2RbAsI6 | data_[K8Rb4As4I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
As 2.1800 1.1500 0.6600
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [12.6404]
_cell_length_b [12.6404]
_cell_length_c [12.6404]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2RbAsI6]
_chemical_formula_sum '[K8 Rb4 As4 I24]'
_cell_volume [2019.6584]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
Rb Rb1 4 0.0000 0.0000 0.5000 1
As As2 4 0.0000 0.0000 0.0000 1
I I3 24 0.0000 0.0000 0.2272 1
] | 2.317 | 0.2555984555984556 |
MP | KAs2F7 | data_[K4As8F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
As 2.1800 1.1500 0.6600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.1191]
_cell_length_b [7.4678]
_cell_length_c [8.9675]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.5227]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KAs2F7]
_chemical_formula_sum '[K4 As8 F28]'
_cell_volume [697.3504]
_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 0.0781 0.6548 0.7235 1
As As1 4 0.2256 0.1807 0.6599 1
As As2 4 0.4036 0.6704 0.6287 1
F F3 4 0.0663 0.1797 0.0996 1
F F4 4 0.1330 0.0048 0.7065 1
F F5 4 0.1771 0.1259 0.4515 1
F F6 4 0.2360 0.7023 0.5179 1
F F7 4 0.3663 0.0058 0.6964 1
F F8 4 0.3713 0.6213 0.8055 1
F F9 4 0.3902 0.0604 0.0664 1
] | 4.776 | 0.526861555432984 |
MP | DyBO3 | data_[Dy4B4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.1890]
_cell_length_b [6.3931]
_cell_length_c [6.4104]
_cell_angle_alpha [92.5689]
_cell_angle_beta [107.1401]
_cell_angle_gamma [107.1326]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [DyBO3]
_chemical_formula_sum '[Dy4 B4 O12]'
_cell_volume [229.2004]
_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 2 0.0565 0.1815 0.2764 1
Dy Dy1 2 0.4547 0.7317 0.1673 1
B B2 2 0.0219 0.7216 0.2362 1
B B3 2 0.4815 0.7621 0.7181 1
O O4 2 0.0750 0.5303 0.2498 1
O O5 2 0.1142 0.2050 0.6582 1
O O6 2 0.1312 0.8711 0.1138 1
O O7 2 0.3461 0.8746 0.7822 1
O O8 2 0.4108 0.3555 0.1273 1
O O9 2 0.4537 0.2232 0.4683 1
] | 5.359 | 0.5911748483177055 |
MP | KAl11O17 | data_[K4Al44O68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.7783]
_cell_length_b [5.6608]
_cell_length_c [23.2083]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.8360]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [KAl11O17]
_chemical_formula_sum '[K4 Al44 O68]'
_cell_volume [1272.6529]
_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 2 0.3356 0.0000 0.2480 1
K K1 2 0.4143 0.5000 0.7444 1
Al Al2 4 0.0488 0.2472 0.3934 1
Al Al3 4 0.0489 0.2526 0.8943 1
Al Al4 4 0.4510 0.2488 0.1064 1
Al Al5 4 0.4516 0.2510 0.6054 1
Al Al6 2 0.0005 0.5000 0.4998 1
Al Al7 2 0.1748 0.5000 0.0249 1
Al Al8 2 0.1750 0.0000 0.5247 1
Al Al9 2 0.2016 0.0000 0.1044 1
Al Al10 2 0.2026 0.5000 0.6055 1
Al Al11 2 0.2228 0.5000 0.1751 1
Al Al12 2 0.2249 0.0000 0.6752 1
Al Al13 2 0.2741 0.5000 0.3250 1
Al Al14 2 0.2752 0.0000 0.8250 1
Al Al15 2 0.2962 0.5000 0.8942 1
Al Al16 2 0.2970 0.0000 0.3951 1
Al Al17 2 0.3249 0.0000 0.9749 1
Al Al18 2 0.3251 0.5000 0.4747 1
Al Al19 2 0.4993 0.5000 1.0000 1
O O20 4 0.0947 0.2353 0.0492 1
O O21 4 0.0952 0.2645 0.5492 1
O O22 4 0.2017 0.2520 0.8561 1
O O23 4 0.2023 0.2459 0.3557 1
O O24 4 0.2970 0.2465 0.1443 1
O O25 4 0.2990 0.2536 0.6445 1
O O26 4 0.4051 0.2651 0.9507 1
O O27 4 0.4052 0.2345 0.4508 1
O O28 2 0.0445 0.5000 0.1446 1
O O29 2 0.0458 0.0000 0.6444 1
O O30 2 0.0463 0.5000 0.6401 1
O O31 2 0.0468 0.0000 0.1405 1
O O32 2 0.1402 0.0000 0.9507 1
O O33 2 0.1406 0.5000 0.4503 1
O O34 2 0.1482 0.0000 0.4450 1
O O35 2 0.1483 0.5000 0.9452 1
O O36 2 0.2500 0.0000 0.7500 1
O O37 2 0.2531 0.5000 0.2500 1
O O38 2 0.3514 0.0000 0.0549 1
O O39 2 0.3518 0.5000 0.5548 1
O O40 2 0.3592 0.5000 0.0497 1
O O41 2 0.3594 0.0000 0.5493 1
O O42 2 0.4524 0.5000 0.3564 1
O O43 2 0.4534 0.0000 0.8562 1
O O44 2 0.4534 0.0000 0.3593 1
O O45 2 0.4536 0.5000 0.8595 1
] | 4.515 | 0.4980694980694981 |
MP | CrO2 | data_[Cr4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.2794]
_cell_length_b [3.0094]
_cell_length_c [4.7644]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CrO2]
_chemical_formula_sum '[Cr4 O8]'
_cell_volume [133.0476]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 4 0.1397 0.7500 0.9771 1
O O1 4 0.0474 0.2500 0.1804 1
O O2 4 0.2156 0.2500 0.7587 1
] | 0.969 | 0.10689464975179261 |
MP | Ba3(BO3)2 | data_[Ba18B12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [9.5979]
_cell_length_b [9.5979]
_cell_length_c [13.9175]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Ba3(BO3)2]
_chemical_formula_sum '[Ba18 B12 O36]'
_cell_volume [1110.3194]
_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
[
Ba Ba0 18 0.0000 0.3485 0.7500 1
B B1 12 0.0000 0.0000 0.1154 1
O O2 36 0.0064 0.1492 0.8851 1
] | 4.447 | 0.49056811913954773 |
MP | Ni(O2F)2 | data_[Ni4O16F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [11.4325]
_cell_length_b [5.3724]
_cell_length_c [6.3297]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Ni(O2F)2]
_chemical_formula_sum '[Ni4 O16 F8]'
_cell_volume [388.7660]
_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
[
Ni Ni0 4 0.1246 0.3014 0.2025 1
O O1 4 0.0606 0.6107 0.6334 1
O O2 4 0.1088 0.5920 0.4594 1
O O3 4 0.1501 0.0733 0.9201 1
O O4 4 0.1848 0.1852 0.7612 1
F F5 4 0.0881 0.0472 0.3787 1
F F6 4 0.1657 0.5612 0.0318 1
] | 0.678 | 0.07479316050744624 |
MP | K2Fe2P2O7F2 | data_[K8Fe8P8O28F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [7.3103]
_cell_length_b [11.8925]
_cell_length_c [11.1128]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [K2Fe2P2O7F2]
_chemical_formula_sum '[K8 Fe8 P8 O28 F8]'
_cell_volume [966.1217]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0728 0.3152 0.5488 1
Fe Fe1 4 0.0000 0.0000 0.0000 1
Fe Fe2 4 0.0000 0.1152 0.2500 1
P P3 8 0.1946 0.4156 0.2181 1
O O4 8 0.0592 0.1344 0.0835 1
O O5 8 0.2225 0.4149 0.0847 1
O O6 8 0.2255 0.4819 0.7935 1
O O7 4 0.0000 0.3581 0.2500 1
F F8 8 0.1847 0.1851 0.7733 1
] | 2.346 | 0.2587975730832874 |
MP | K2ZnH12(SO7)2 | data_[K4Zn2H24S4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zn 1.6500 1.3500 0.8800
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 [7.9564]
_cell_length_b [12.2616]
_cell_length_c [9.5738]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.3887]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2ZnH12(SO7)2]
_chemical_formula_sum '[K4 Zn2 H24 S4 O28]'
_cell_volume [863.6017]
_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 0.3547 0.6811 0.1620 1
Zn Zn1 2 0.0000 0.0000 0.0000 1
H H2 4 0.0348 0.1038 0.6433 1
H H3 4 0.0518 0.7192 0.8824 1
H H4 4 0.1384 0.1380 0.2441 1
H H5 4 0.3014 0.2039 0.0322 1
H H6 4 0.3591 0.0355 0.8528 1
H H7 4 0.4450 0.5193 0.6423 1
S S8 4 0.3234 0.1204 0.4877 1
O O9 4 0.0399 0.6454 0.4127 1
O O10 4 0.0802 0.6408 0.8754 1
O O11 4 0.2203 0.6118 0.4212 1
O O12 4 0.2396 0.0001 0.9804 1
O O13 4 0.2739 0.1278 0.3047 1
O O14 4 0.4030 0.2460 0.5472 1
O O15 4 0.4274 0.0284 0.7859 1
] | 2.695 | 0.2972972972972973 |
MP | CrHg5S2O5 | data_[Cr2Hg10S4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Hg 2.0000 1.5000 1.2450
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 [7.2006]
_cell_length_b [8.4627]
_cell_length_c [9.6759]
_cell_angle_alpha [83.2710]
_cell_angle_beta [80.4653]
_cell_angle_gamma [69.1062]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CrHg5S2O5]
_chemical_formula_sum '[Cr2 Hg10 S4 O10]'
_cell_volume [542.1555]
_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
[
Cr Cr0 2 0.4075 0.6230 0.7010 1
Hg Hg1 2 0.1503 0.5651 0.0816 1
Hg Hg2 2 0.1940 0.8196 0.3483 1
Hg Hg3 2 0.3315 0.1222 0.6613 1
Hg Hg4 2 0.3865 0.2815 0.9733 1
Hg Hg5 1 0.0000 0.0000 0.0000 1
Hg Hg6 1 0.0000 0.5000 0.5000 1
S S7 2 0.1023 0.1988 0.4890 1
S S8 2 0.4104 0.9497 0.1893 1
O O9 2 0.0229 0.1840 0.8491 1
O O10 2 0.2613 0.5111 0.6960 1
O O11 2 0.3428 0.7194 0.8523 1
O O12 2 0.3500 0.5109 0.3049 1
O O13 2 0.3854 0.7694 0.5665 1
] | 1.724 | 0.19018201875344734 |
MP | Bi7O5F11 | data_[Bi14O10F22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [13.5807]
_cell_length_b [5.6687]
_cell_length_c [9.2845]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.0491]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Bi7O5F11]
_chemical_formula_sum '[Bi14 O10 F22]'
_cell_volume [710.7897]
_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
[
Bi Bi0 4 0.0684 0.4985 0.2129 1
Bi Bi1 4 0.1261 0.0869 0.9223 1
Bi Bi2 4 0.1939 0.5078 0.6391 1
Bi Bi3 2 0.0000 0.1074 0.5000 1
O O4 4 0.0584 0.2828 0.7242 1
O O5 4 0.1079 0.3728 0.4483 1
O O6 2 0.0000 0.3030 0.0000 1
F F7 4 0.0605 0.7698 0.7195 1
F F8 4 0.1449 0.1406 0.1898 1
F F9 4 0.1778 0.8577 0.4817 1
F F10 4 0.1938 0.4429 0.9658 1
F F11 4 0.2464 0.1437 0.7464 1
F F12 2 0.0000 0.8071 0.0000 1
] | 3.907 | 0.4309983452840596 |
MP | GeH8N2OF6 | data_[Ge4H32N8O4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.9537]
_cell_length_b [9.4119]
_cell_length_c [7.4823]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [GeH8N2OF6]
_chemical_formula_sum '[Ge4 H32 N8 O4 F24]'
_cell_volume [630.5444]
_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
[
Ge Ge0 4 0.1567 0.2500 0.9897 1
H H1 8 0.0603 0.5638 0.3406 1
H H2 8 0.0758 0.5628 0.6499 1
H H3 8 0.1090 0.1049 0.5604 1
H H4 4 0.1994 0.7500 0.0677 1
H H5 4 0.2493 0.2500 0.3674 1
N N6 8 0.0288 0.0238 0.5850 1
O O7 4 0.2107 0.2500 0.4903 1
F F8 8 0.0838 0.1139 0.1344 1
F F9 8 0.2421 0.1124 0.8466 1
F F10 4 0.0096 0.7500 0.1537 1
F F11 4 0.1647 0.7500 0.6279 1
] | 5.607 | 0.6185328185328186 |
MP | K3FeO2 | data_[K12Fe4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_12_12]
_cell_length_a [6.1923]
_cell_length_b [6.1923]
_cell_length_c [14.6468]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [92]
_chemical_formula_structural [K3FeO2]
_chemical_formula_sum '[K12 Fe4 O8]'
_cell_volume [561.6344]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0113 0.4847 0.6247 1
K K1 4 0.0313 0.0313 0.0000 1
Fe Fe2 4 0.0042 0.9958 0.7500 1
O O3 8 0.2030 0.2130 0.2430 1
] | 1.159 | 0.12785438499724214 |
MP | MgCdTe2 | data_[Mg4Cd4Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cd 1.6900 1.5500 1.0900
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [6.5617]
_cell_length_b [6.5617]
_cell_length_c [13.1547]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [MgCdTe2]
_chemical_formula_sum '[Mg4 Cd4 Te8]'
_cell_volume [566.3904]
_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
[
Mg Mg0 4 0.0000 0.0000 0.0000 1
Cd Cd1 4 0.0000 0.0000 0.5000 1
Te Te2 8 0.2432 0.7500 0.1250 1
] | 1.873 | 0.20661886376172092 |
MP | Sm2MgSe4 | data_[Sm8Mg4Se16]
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
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [8.6892]
_cell_length_b [8.6892]
_cell_length_c [9.1038]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Sm2MgSe4]
_chemical_formula_sum '[Sm8 Mg4 Se16]'
_cell_volume [687.3554]
_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 0.1312 0.2500 0.6250 1
Mg Mg1 4 0.0000 0.0000 0.0000 1
Se Se2 16 0.0676 0.1972 0.3094 1
] | 1.763 | 0.19448428019856592 |
MP | LaTiAgO4 | data_[La2Ti2Ag2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ti 1.5400 1.4000 0.8517
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.7486]
_cell_length_b [3.7486]
_cell_length_c [13.6020]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [LaTiAgO4]
_chemical_formula_sum '[La2 Ti2 Ag2 O8]'
_cell_volume [191.1340]
_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 0.5000 0.1069 1
Ti Ti1 2 0.0000 0.5000 0.7278 1
Ag Ag2 2 0.0000 0.5000 0.4223 1
O O3 4 0.0000 0.0000 0.2330 1
O O4 2 0.0000 0.5000 0.5960 1
O O5 2 0.0000 0.5000 0.9321 1
] | 1.466 | 0.16172090457804744 |
MP | HoBiO3 | data_[Ho6Bi6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [5.9976]
_cell_length_b [5.9976]
_cell_length_c [15.1826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [HoBiO3]
_chemical_formula_sum '[Ho6 Bi6 O18]'
_cell_volume [472.9753]
_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
[
Ho Ho0 6 0.0000 0.0000 0.2767 1
Bi Bi1 6 0.0000 0.0000 0.4905 1
O O2 18 0.0373 0.2954 0.8848 1
] | 3.134 | 0.3457253171538886 |
MP | Fe3(PO4)2 | data_[Fe6P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.1289]
_cell_length_b [4.8630]
_cell_length_c [10.5739]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3561]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Fe3(PO4)2]
_chemical_formula_sum '[Fe6 P4 O16]'
_cell_volume [315.1453]
_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 4 0.2361 0.0152 0.2826 1
Fe Fe1 2 0.5000 0.0000 0.0000 1
P P2 4 0.2625 0.5668 0.1009 1
O O3 4 0.0717 0.6738 0.1829 1
O O4 4 0.2547 0.6805 0.9639 1
O O5 4 0.2805 0.2498 0.1048 1
O O6 4 0.4700 0.7139 0.1622 1
] | 0.895 | 0.09873138444567017 |
MP | Rb2U3(TeO7)2 | data_[Rb2U3Te2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
U 1.3800 1.7500 0.9913
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0391]
_cell_length_b [7.3713]
_cell_length_c [8.3926]
_cell_angle_alpha [108.1942]
_cell_angle_beta [101.1372]
_cell_angle_gamma [98.3272]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Rb2U3(TeO7)2]
_chemical_formula_sum '[Rb2 U3 Te2 O14]'
_cell_volume [395.9519]
_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
[
Rb Rb0 2 0.2973 0.6152 0.1649 1
U U1 2 0.3985 0.8288 0.7655 1
U U2 1 0.0000 0.0000 0.0000 1
Te Te3 2 0.1577 0.3244 0.4805 1
O O4 2 0.0337 0.2137 0.9287 1
O O5 2 0.0353 0.7926 0.7378 1
O O6 2 0.1935 0.5883 0.4871 1
O O7 2 0.3198 0.9943 0.0252 1
O O8 2 0.3635 0.2586 0.3728 1
O O9 2 0.3820 0.0311 0.6830 1
O O10 2 0.3937 0.6092 0.8311 1
] | 1.851 | 0.2041919470490899 |
MP | Sr3InP3 | data_[Sr12In4P12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
In 1.7800 1.5500 0.9400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.9448]
_cell_length_b [4.3585]
_cell_length_c [13.9789]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sr3InP3]
_chemical_formula_sum '[Sr12 In4 P12]'
_cell_volume [788.6935]
_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 0.0724 0.2500 0.6048 1
Sr Sr1 4 0.1439 0.7500 0.0035 1
Sr Sr2 4 0.2260 0.7500 0.2930 1
In In3 4 0.0526 0.2500 0.2019 1
P P4 4 0.0470 0.2500 0.8556 1
P P5 4 0.0959 0.2500 0.3851 1
P P6 4 0.2414 0.2500 0.1277 1
] | 0.812 | 0.08957528957528958 |
MP | CaY(CO4)2 | data_[Ca8Y8C16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Y 1.2200 1.8000 1.0400
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_12_12]
_cell_length_a [7.8020]
_cell_length_b [7.8020]
_cell_length_c [21.9966]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [92]
_chemical_formula_structural [CaY(CO4)2]
_chemical_formula_sum '[Ca8 Y8 C16 O64]'
_cell_volume [1338.9734]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.0042 0.7372 0.6881 1
Y Y1 8 0.0005 0.2592 0.6652 1
C C2 8 0.0460 0.1838 0.9139 1
C C3 8 0.0563 0.3102 0.3341 1
O O4 8 0.0063 0.6997 0.4520 1
O O5 8 0.0094 0.1903 0.2956 1
O O6 8 0.0267 0.6180 0.9701 1
O O7 8 0.0327 0.5550 0.8439 1
O O8 8 0.0381 0.9540 0.4048 1
O O9 8 0.0730 0.8292 0.2686 1
O O10 8 0.1881 0.2134 0.8842 1
O O11 8 0.1996 0.2852 0.3629 1
] | 0.039 | 0.004302261445118589 |
MP | K6HgS4 | data_[K12Hg2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Hg 2.0000 1.5000 1.2450
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [10.1028]
_cell_length_b [10.1028]
_cell_length_c [7.7928]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [K6HgS4]
_chemical_formula_sum '[K12 Hg2 S8]'
_cell_volume [688.8302]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 6 0.0606 0.5303 0.1239 1
K K1 6 0.1486 0.2973 0.7916 1
Hg Hg2 2 0.3333 0.6667 0.5026 1
S S3 6 0.1895 0.3790 0.3981 1
S S4 2 0.3333 0.6667 0.8446 1
] | 1.716 | 0.18929950358521788 |
MP | Tb(CuTe)3 | data_[Tb6Cu18Te18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [7.4672]
_cell_length_b [7.4672]
_cell_length_c [20.9633]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Tb(CuTe)3]
_chemical_formula_sum '[Tb6 Cu18 Te18]'
_cell_volume [1012.2831]
_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
[
Tb Tb0 6 0.0000 0.0000 0.3341 1
Cu Cu1 18 0.0040 0.3535 0.1224 1
Te Te2 18 0.0016 0.3212 0.9166 1
] | 0.72 | 0.07942636514065085 |
MP | Na2W2O7 | data_[Na8W8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.8785]
_cell_length_b [27.3379]
_cell_length_c [5.5239]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Na2W2O7]
_chemical_formula_sum '[Na8 W8 O28]'
_cell_volume [585.7083]
_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 0.2835 0.4290 1
Na Na1 4 0.0000 0.4463 0.8849 1
W W2 4 0.0000 0.0528 0.8932 1
W W3 4 0.0000 0.1579 0.4051 1
O O4 4 0.0000 0.0079 0.1795 1
O O5 4 0.0000 0.0898 0.6048 1
O O6 4 0.0000 0.1053 0.1046 1
O O7 4 0.0000 0.1923 0.6808 1
O O8 4 0.0000 0.2086 0.1956 1
O O9 4 0.0000 0.3541 0.8898 1
O O10 4 0.0000 0.4532 0.3913 1
] | 2.343 | 0.25846662989520136 |
MP | Se2NCl5 | data_[Se16N8Cl40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7937]
_cell_length_b [13.1215]
_cell_length_c [18.4434]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.9885]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Se2NCl5]
_chemical_formula_sum '[Se16 N8 Cl40]'
_cell_volume [1959.1295]
_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
[
Se Se0 4 0.1066 0.0814 0.2898 1
Se Se1 4 0.2454 0.5372 0.6899 1
Se Se2 4 0.4011 0.1165 0.5537 1
Se Se3 4 0.4554 0.7459 0.0404 1
N N4 4 0.0714 0.5136 0.7150 1
N N5 4 0.3676 0.2145 0.4810 1
Cl Cl6 4 0.0538 0.2288 0.2256 1
Cl Cl7 4 0.1162 0.6684 0.6124 1
Cl Cl8 4 0.1370 0.1259 0.5400 1
Cl Cl9 4 0.1458 0.5568 0.2105 1
Cl Cl10 4 0.2191 0.0740 0.0949 1
Cl Cl11 4 0.2972 0.5819 0.9471 1
Cl Cl12 4 0.3104 0.6458 0.4463 1
Cl Cl13 4 0.4056 0.1361 0.8721 1
Cl Cl14 4 0.4274 0.0901 0.3085 1
Cl Cl15 4 0.4897 0.7021 0.8306 1
] | 2.688 | 0.29652509652509657 |
MP | Sr2Bi2O5 | data_[Sr4Bi4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.5761]
_cell_length_b [6.2552]
_cell_length_c [7.7562]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.7136]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Sr2Bi2O5]
_chemical_formula_sum '[Sr4 Bi4 O10]'
_cell_volume [355.5131]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.3706 0.2500 0.3424 1
Sr Sr1 2 0.3932 0.2500 0.8488 1
Bi Bi2 2 0.1232 0.7500 0.0385 1
Bi Bi3 2 0.1297 0.7500 0.5254 1
O O4 4 0.3194 0.5087 0.0742 1
O O5 4 0.3244 0.5079 0.5869 1
O O6 2 0.0139 0.7500 0.7534 1
] | 2.483 | 0.2739106453392168 |
MP | TlCdI3 | data_[Tl4Cd4I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Cd 1.6900 1.5500 1.0900
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.3958]
_cell_length_b [4.4974]
_cell_length_c [16.6377]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TlCdI3]
_chemical_formula_sum '[Tl4 Cd4 I12]'
_cell_volume [777.8845]
_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 0.0474 0.7500 0.3247 1
Cd Cd1 4 0.1678 0.2500 0.0540 1
I I2 4 0.0187 0.2500 0.8947 1
I I3 4 0.1641 0.2500 0.4897 1
I I4 4 0.2102 0.7500 0.7121 1
] | 2.178 | 0.24026475455046883 |
MP | Ba3SrI8 | data_[Ba6Sr2I16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [8.3062]
_cell_length_b [8.3062]
_cell_length_c [16.5996]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ba3SrI8]
_chemical_formula_sum '[Ba6 Sr2 I16]'
_cell_volume [1145.2518]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.5000 0.2500 1
Ba Ba1 2 0.0000 0.0000 0.5000 1
Sr Sr2 2 0.0000 0.0000 0.0000 1
I I3 16 0.2453 0.2453 0.1227 1
] | 3.303 | 0.36436845008273583 |
MP | Mg3(GaN2)2 | data_[Mg12Ga8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ga 1.8100 1.3000 0.7600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnna]
_cell_length_a [5.3271]
_cell_length_b [10.3510]
_cell_length_c [8.2909]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [52]
_chemical_formula_structural [Mg3(GaN2)2]
_chemical_formula_sum '[Mg12 Ga8 N16]'
_cell_volume [457.1674]
_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
[
Mg Mg0 8 0.1644 0.1712 0.6090 1
Mg Mg1 4 0.2500 0.0000 0.9461 1
Ga Ga2 4 0.2106 0.2500 0.2500 1
Ga Ga3 4 0.2500 0.0000 0.2916 1
N N4 8 0.0294 0.6201 0.3464 1
N N5 8 0.0374 0.1309 0.3836 1
] | 1.417 | 0.15631549917264204 |
MP | Tb11(In3Ge2)2 | data_[Tb44In24Ge16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
In 1.7800 1.5500 0.9400
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [11.5989]
_cell_length_b [11.5989]
_cell_length_c [16.3425]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Tb11(In3Ge2)2]
_chemical_formula_sum '[Tb44 In24 Ge16]'
_cell_volume [2198.6278]
_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
[
Tb Tb0 16 0.0000 0.2491 0.3142 1
Tb Tb1 16 0.0000 0.3456 0.1011 1
Tb Tb2 8 0.1685 0.1685 0.5000 1
Tb Tb3 4 0.0000 0.0000 0.1663 1
In In4 16 0.2057 0.2057 0.1713 1
In In5 8 0.1293 0.8707 0.0000 1
Ge Ge6 8 0.0000 0.3467 0.5000 1
Ge Ge7 4 0.0000 0.0000 0.3830 1
Ge Ge8 4 0.0000 0.5000 0.2500 1
] | 0.004 | 0.000441257584114727 |
MP | Cs3TbF6 | data_[Cs12Tb4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Tb 1.1000 1.7500 0.9815
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.0980]
_cell_length_b [10.0980]
_cell_length_c [10.0980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs3TbF6]
_chemical_formula_sum '[Cs12 Tb4 F24]'
_cell_volume [1029.6884]
_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
Cs Cs1 4 0.0000 0.0000 0.5000 1
Tb Tb2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2184 1
] | 5.745 | 0.6337562051847767 |
MP | Ca2Al2O5 | data_[Ca8Al8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [14.4922]
_cell_length_b [5.4646]
_cell_length_c [5.2855]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [Ca2Al2O5]
_chemical_formula_sum '[Ca8 Al8 O20]'
_cell_volume [418.5796]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.1076 0.5256 0.5039 1
Al Al1 4 0.0000 0.0000 0.4971 1
Al Al2 4 0.2500 0.0748 0.5455 1
O O3 8 0.0106 0.2476 0.7481 1
O O4 8 0.1415 0.5575 0.9815 1
O O5 4 0.2500 0.1370 0.8816 1
] | 3.566 | 0.3933811362382791 |
MP | Ca3SbAs | data_[Ca3Sb1As1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sb 2.0500 1.4500 0.8300
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.4900]
_cell_length_b [5.4900]
_cell_length_c [5.4900]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Ca3SbAs]
_chemical_formula_sum '[Ca3 Sb1 As1]'
_cell_volume [165.4691]
_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 3 0.0000 0.5000 0.5000 1
Sb Sb1 1 0.0000 0.0000 0.0000 1
As As2 1 0.5000 0.5000 0.5000 1
] | 0.401 | 0.044236072807501386 |
MP | LiSb3(P3O10)2 | data_[Li4Sb12P24O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sb 2.0500 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [10.7366]
_cell_length_b [13.9399]
_cell_length_c [12.8230]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [LiSb3(P3O10)2]
_chemical_formula_sum '[Li4 Sb12 P24 O80]'
_cell_volume [1919.1667]
_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 0.0028 0.5000 0.5000 1
Sb Sb1 4 0.0000 0.2375 0.7500 1
Sb Sb2 4 0.0000 0.2987 0.2500 1
Sb Sb3 4 0.1357 0.0000 0.0000 1
P P4 8 0.0651 0.2089 0.4873 1
P P5 8 0.2337 0.1349 0.3229 1
P P6 8 0.2434 0.0527 0.7715 1
O O7 8 0.0388 0.1341 0.0309 1
O O8 8 0.0395 0.3033 0.4293 1
O O9 8 0.1007 0.2237 0.6005 1
O O10 8 0.1251 0.3632 0.8225 1
O O11 8 0.1361 0.1206 0.7976 1
O O12 8 0.1431 0.4086 0.2146 1
O O13 8 0.1655 0.1943 0.2438 1
O O14 8 0.1858 0.0252 0.3102 1
O O15 8 0.1917 0.1599 0.4393 1
O O16 8 0.2199 0.4998 0.6243 1
] | 2.866 | 0.3161610590182019 |
MP | Zr2N2O | data_[Zr16N16O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [9.7085]
_cell_length_b [5.5304]
_cell_length_c [10.4466]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6257]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Zr2N2O]
_chemical_formula_sum '[Zr16 N16 O8]'
_cell_volume [531.5230]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.0577 0.3707 0.6623 1
Zr Zr1 4 0.0609 0.8568 0.1617 1
Zr Zr2 4 0.2008 0.3660 0.0882 1
Zr Zr3 4 0.2092 0.8656 0.5871 1
N N4 4 0.1038 0.5269 0.2565 1
N N5 4 0.1475 0.2274 0.5027 1
N N6 4 0.1510 0.7347 0.0055 1
N N7 4 0.2470 0.5837 0.7509 1
O O8 4 0.0974 0.0320 0.7577 1
O O9 2 0.0000 0.1905 0.0000 1
O O10 2 0.0000 0.6819 0.5000 1
] | 1.988 | 0.2193050193050193 |
MP | LiMnF3 | data_[Li4Mn4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [6.2084]
_cell_length_b [6.2084]
_cell_length_c [6.2084]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [LiMnF3]
_chemical_formula_sum '[Li4 Mn4 F12]'
_cell_volume [239.3036]
_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 0.0897 0.0897 0.0897 1
Mn Mn1 4 0.1413 0.6413 0.8587 1
F F2 12 0.0177 0.2679 0.3689 1
] | 3.545 | 0.3910645339216768 |
MP | GaP2H15C5(NO4)2 | data_[Ga4P8H60C20N8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [9.1328]
_cell_length_b [15.5018]
_cell_length_c [9.2140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [GaP2H15C5(NO4)2]
_chemical_formula_sum '[Ga4 P8 H60 C20 N8 O32]'
_cell_volume [1304.4834]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 4 0.0000 0.5000 0.2458 1
P P1 4 0.1542 0.4104 0.5000 1
P P2 4 0.1593 0.6068 0.0000 1
H H3 8 0.0202 0.2035 0.3614 1
H H4 8 0.0801 0.8815 0.2719 1
H H5 8 0.1620 0.1273 0.0967 1
H H6 8 0.1851 0.3233 0.1324 1
H H7 8 0.2147 0.7413 0.2714 1
H H8 4 0.0463 0.0822 0.5000 1
H H9 4 0.0533 0.2054 0.0000 1
H H10 4 0.1189 0.6897 0.5000 1
H H11 4 0.1380 0.9432 0.5000 1
H H12 4 0.2044 0.7946 0.0000 1
C C13 8 0.0771 0.8380 0.3657 1
C C14 8 0.2151 0.7835 0.3672 1
C C15 4 0.1550 0.1682 0.0000 1
N N16 4 0.0623 0.8911 0.5000 1
N N17 4 0.2184 0.7280 0.5000 1
O O18 8 0.0571 0.5940 0.1373 1
O O19 8 0.1583 0.4694 0.3621 1
O O20 4 0.0275 0.3481 0.5000 1
O O21 4 0.1942 0.8615 0.0000 1
O O22 4 0.2141 0.0409 0.5000 1
O O23 4 0.2143 0.6991 0.0000 1
] | 4.547 | 0.5015995587424159 |
MP | Li4MnCo2O7 | data_[Li8Mn2Co4O14]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1011]
_cell_length_b [5.8768]
_cell_length_c [8.6084]
_cell_angle_alpha [91.7436]
_cell_angle_beta [94.6217]
_cell_angle_gamma [108.4773]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4MnCo2O7]
_chemical_formula_sum '[Li8 Mn2 Co4 O14]'
_cell_volume [243.5382]
_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 0.0004 0.5020 0.9951 1
Li Li1 1 0.1424 0.7850 0.2891 1
Li Li2 1 0.2815 0.0670 0.5764 1
Li Li3 1 0.4320 0.3660 0.8523 1
Li Li4 1 0.5714 0.6396 0.1436 1
Li Li5 1 0.7183 0.9285 0.4329 1
Li Li6 1 0.8543 0.2128 0.7116 1
Li Li7 1 0.8569 0.7138 0.7133 1
Mn Mn8 1 0.2871 0.5734 0.5736 1
Mn Mn9 1 0.9984 0.9967 0.9964 1
Co Co10 1 0.1430 0.2858 0.2867 1
Co Co11 1 0.4276 0.8557 0.8557 1
Co Co12 1 0.5727 0.1448 0.1444 1
Co Co13 1 0.7148 0.4290 0.4293 1
O O14 1 0.0039 0.7190 0.5011 1
O O15 1 0.0197 0.2601 0.4949 1
O O16 1 0.1572 0.0253 0.8037 1
O O17 1 0.1673 0.5485 0.7790 1
O O18 1 0.2634 0.3079 0.0790 1
O O19 1 0.2828 0.8473 0.0617 1
O O20 1 0.4079 0.5947 0.3608 1
O O21 1 0.4496 0.1250 0.3478 1
O O22 1 0.5456 0.8784 0.6477 1
O O23 1 0.5598 0.4077 0.6257 1
O O24 1 0.7101 0.7060 0.9307 1
O O25 1 0.7169 0.1549 0.9386 1
O O26 1 0.8364 0.4454 0.2198 1
O O27 1 0.8787 0.9798 0.2093 1
] | 0.001 | 0.00011031439602868175 |
MP | Ca6La14Mg7Ti13O60 | data_[Ca6La14Mg7Ti13O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
La 1.1000 1.9500 1.1720
Mg 1.3100 1.5000 0.8600
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.5673]
_cell_length_b [5.6020]
_cell_length_c [39.4159]
_cell_angle_alpha [89.8713]
_cell_angle_beta [89.9764]
_cell_angle_gamma [89.6142]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca6La14Mg7Ti13O60]
_chemical_formula_sum '[Ca6 La14 Mg7 Ti13 O60]'
_cell_volume [1229.2836]
_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 0.0082 0.9643 0.2495 1
Ca Ca1 1 0.0082 0.9660 0.4492 1
Ca Ca2 1 0.5125 0.5392 0.1521 1
Ca Ca3 1 0.5137 0.5410 0.3515 1
Ca Ca4 1 0.9996 0.9688 0.8473 1
Ca Ca5 1 0.9996 0.9694 0.6539 1
La La6 1 0.0003 0.0250 0.7506 1
La La7 1 0.0032 0.0220 0.9449 1
La La8 1 0.0037 0.9744 0.0467 1
La La9 1 0.4888 0.4464 0.8483 1
La La10 1 0.4902 0.4476 0.6528 1
La La11 1 0.4902 0.4637 0.2481 1
La La12 1 0.4912 0.4708 0.0476 1
La La13 1 0.4914 0.4652 0.4472 1
La La14 1 0.5084 0.5302 0.5531 1
La La15 1 0.5111 0.5411 0.9470 1
La La16 1 0.5157 0.5440 0.7506 1
La La17 1 0.9941 0.0261 0.3526 1
La La18 1 0.9943 0.0264 0.1535 1
La La19 1 0.9963 0.0250 0.5546 1
Mg Mg20 1 0.4994 0.9987 0.3999 1
Mg Mg21 1 0.4998 0.9983 0.2007 1
Mg Mg22 1 0.4998 0.0006 0.9987 1
Mg Mg23 1 0.5001 0.9973 0.8008 1
Mg Mg24 1 0.5003 0.9969 0.6997 1
Mg Mg25 1 0.5004 0.9988 0.8981 1
Mg Mg26 1 0.5015 0.9979 0.6023 1
Ti Ti27 1 0.0005 0.4978 0.9974 1
Ti Ti28 1 0.0033 0.5006 0.8001 1
Ti Ti29 1 0.0041 0.5010 0.7012 1
Ti Ti30 1 0.4958 0.9929 0.2996 1
Ti Ti31 1 0.4969 0.9967 0.1011 1
Ti Ti32 1 0.4970 0.9971 0.4988 1
Ti Ti33 1 0.9962 0.4959 0.3008 1
Ti Ti34 1 0.9965 0.4979 0.1010 1
Ti Ti35 1 0.9970 0.4988 0.5003 1
Ti Ti36 1 0.9990 0.5010 0.8962 1
Ti Ti37 1 0.9991 0.5011 0.4003 1
Ti Ti38 1 0.9992 0.5010 0.2006 1
Ti Ti39 1 0.9999 0.5026 0.6036 1
O O40 1 0.0803 0.4880 0.5468 1
O O41 1 0.0832 0.4852 0.9517 1
O O42 1 0.0880 0.4843 0.7499 1
O O43 1 0.0900 0.4839 0.1493 1
O O44 1 0.0909 0.4842 0.3484 1
O O45 1 0.2037 0.2262 0.8919 1
O O46 1 0.2063 0.2246 0.2092 1
O O47 1 0.2065 0.2282 0.8095 1
O O48 1 0.2067 0.2251 0.4087 1
O O49 1 0.2072 0.2289 0.6902 1
O O50 1 0.2072 0.2274 0.6063 1
O O51 1 0.2212 0.2248 0.2905 1
O O52 1 0.2223 0.2352 0.0110 1
O O53 1 0.2253 0.2265 0.0917 1
O O54 1 0.2282 0.2275 0.4900 1
O O55 1 0.2648 0.7174 0.0109 1
O O56 1 0.2669 0.7089 0.8926 1
O O57 1 0.2675 0.7134 0.2085 1
O O58 1 0.2677 0.7126 0.6054 1
O O59 1 0.2679 0.7137 0.4079 1
O O60 1 0.2683 0.7085 0.8092 1
O O61 1 0.2686 0.7089 0.6904 1
O O62 1 0.2687 0.7296 0.0913 1
O O63 1 0.2737 0.7261 0.2903 1
O O64 1 0.2749 0.7256 0.4903 1
O O65 1 0.4078 0.9721 0.7501 1
O O66 1 0.4110 0.9719 0.9498 1
O O67 1 0.4178 0.9798 0.3473 1
O O68 1 0.4182 0.9792 0.1482 1
O O69 1 0.4250 0.9885 0.5469 1
O O70 1 0.5777 0.0152 0.0530 1
O O71 1 0.5894 0.0241 0.2526 1
O O72 1 0.5899 0.0226 0.4518 1
O O73 1 0.5981 0.0418 0.8499 1
O O74 1 0.5982 0.0425 0.6501 1
O O75 1 0.7273 0.2908 0.1910 1
O O76 1 0.7278 0.2827 0.3093 1
O O77 1 0.7278 0.2914 0.3905 1
O O78 1 0.7296 0.2935 0.7093 1
O O79 1 0.7297 0.2758 0.1098 1
O O80 1 0.7302 0.2784 0.5080 1
O O81 1 0.7306 0.2924 0.7906 1
O O82 1 0.7319 0.2901 0.9108 1
O O83 1 0.7348 0.2857 0.5888 1
O O84 1 0.7356 0.2832 0.9941 1
O O85 1 0.7724 0.7696 0.5081 1
O O86 1 0.7736 0.7736 0.1093 1
O O87 1 0.7749 0.7734 0.3089 1
O O88 1 0.7784 0.7643 0.5887 1
O O89 1 0.7817 0.7649 0.9104 1
O O90 1 0.7845 0.7711 0.1913 1
O O91 1 0.7851 0.7713 0.3907 1
O O92 1 0.7875 0.7697 0.9937 1
O O93 1 0.7875 0.7696 0.7906 1
O O94 1 0.7885 0.7702 0.7091 1
O O95 1 0.9125 0.5262 0.8503 1
O O96 1 0.9159 0.5257 0.6489 1
O O97 1 0.9176 0.5211 0.2508 1
O O98 1 0.9186 0.5212 0.4499 1
O O99 1 0.9201 0.5125 0.0529 1
] | 1.197 | 0.13204633204633207 |
MP | Ba2MnCdFe2F14 | data_[Ba8Mn4Cd4Fe8F56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mn 1.5500 1.4000 0.6483
Cd 1.6900 1.5500 1.0900
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.0388]
_cell_length_b [5.4514]
_cell_length_c [15.1418]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0914]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba2MnCdFe2F14]
_chemical_formula_sum '[Ba8 Mn4 Cd4 Fe8 F56]'
_cell_volume [1158.6212]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.1905 0.4576 0.6218 1
Mn Mn1 4 0.0000 0.0000 0.0000 1
Cd Cd2 4 0.0000 0.0494 0.2500 1
Fe Fe3 8 0.1200 0.4991 0.3756 1
F F4 8 0.0079 0.3945 0.1572 1
F F5 8 0.0568 0.0934 0.6244 1
F F6 8 0.0833 0.3259 0.9827 1
F F7 8 0.1253 0.2196 0.7979 1
F F8 8 0.1290 0.2003 0.4525 1
F F9 8 0.1650 0.2893 0.2783 1
F F10 8 0.2493 0.0575 0.0882 1
] | 2.285 | 0.2520683949255378 |
MP | GaPH9C3Cl3O | data_[Ga4P4H36C12Cl12O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [8.6051]
_cell_length_b [10.8622]
_cell_length_c [13.0440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.6156]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [GaPH9C3Cl3O]
_chemical_formula_sum '[Ga4 P4 H36 C12 Cl12 O4]'
_cell_volume [1179.7710]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 4 0.2070 0.2513 0.4863 1
P P1 4 0.0204 0.2561 0.6781 1
H H2 4 0.0229 0.4333 0.7888 1
H H3 4 0.0980 0.4673 0.6761 1
H H4 4 0.1762 0.1273 0.8145 1
H H5 4 0.2214 0.3859 0.7869 1
H H6 4 0.2505 0.1878 0.1787 1
H H7 4 0.2552 0.3142 0.0915 1
H H8 4 0.2915 0.1605 0.0530 1
H H9 4 0.4875 0.3324 0.3401 1
H H10 4 0.4960 0.4471 0.2428 1
C C11 4 0.0474 0.1400 0.7786 1
C C12 4 0.0984 0.3993 0.7384 1
C C13 4 0.3093 0.2250 0.1197 1
Cl Cl14 4 0.0222 0.2639 0.3368 1
Cl Cl15 4 0.3399 0.4240 0.5239 1
Cl Cl16 4 0.3706 0.0991 0.4788 1
O O17 4 0.1081 0.2122 0.5948 1
] | 4.984 | 0.5498069498069499 |
MP | Nd6Ge3S14 | data_[Nd6Ge3S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [10.2743]
_cell_length_b [10.2743]
_cell_length_c [5.7992]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [Nd6Ge3S14]
_chemical_formula_sum '[Nd6 Ge3 S14]'
_cell_volume [530.1580]
_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
[
Nd Nd0 3 0.0251 0.4602 0.7506 1
Nd Nd1 3 0.3087 0.2068 0.2451 1
Ge Ge2 1 0.0000 0.0000 0.8282 1
Ge Ge3 1 0.3333 0.6667 0.3322 1
Ge Ge4 1 0.6667 0.3333 0.4850 1
S S5 3 0.0797 0.2278 0.9852 1
S S6 3 0.1855 0.7465 0.4878 1
S S7 3 0.4113 0.2415 0.7264 1
S S8 3 0.5005 0.0774 0.2367 1
S S9 1 0.0000 0.0000 0.4495 1
S S10 1 0.3333 0.6667 0.9523 1
] | 1.278 | 0.14098179812465528 |
MP | K2W2O7 | data_[K4W4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.8886]
_cell_length_b [14.0968]
_cell_length_c [6.1976]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0639]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2W2O7]
_chemical_formula_sum '[K4 W4 O14]'
_cell_volume [339.7347]
_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 0.0080 0.6706 0.8274 1
W W1 4 0.4934 0.0636 0.2162 1
O O2 4 0.0030 0.5530 0.2762 1
O O3 4 0.4961 0.1856 0.3064 1
O O4 4 0.4982 0.0812 0.9112 1
O O5 2 0.5000 0.0000 0.5000 1
] | 2.436 | 0.26872586872586873 |
MP | Mg2(SiO3)3 | data_[Mg16Si24O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.3364]
_cell_length_b [11.7389]
_cell_length_c [24.4405]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.1768]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Mg2(SiO3)3]
_chemical_formula_sum '[Mg16 Si24 O72]'
_cell_volume [1496.5891]
_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
[
Mg Mg0 4 0.0840 0.2418 0.8034 1
Mg Mg1 4 0.1784 0.1078 0.9145 1
Mg Mg2 4 0.2713 0.5319 0.5247 1
Mg Mg3 4 0.3719 0.6818 0.6480 1
Si Si4 4 0.0169 0.1229 0.4208 1
Si Si5 4 0.1177 0.2359 0.0314 1
Si Si6 4 0.2515 0.5333 0.3021 1
Si Si7 4 0.2974 0.5305 0.7545 1
Si Si8 4 0.3295 0.6674 0.4131 1
Si Si9 4 0.4593 0.0583 0.3684 1
O O10 4 0.0128 0.7383 0.1190 1
O O11 4 0.0268 0.0471 0.2433 1
O O12 4 0.0613 0.1583 0.4870 1
O O13 4 0.0904 0.7390 0.4282 1
O O14 4 0.0918 0.1158 0.9958 1
O O15 4 0.1931 0.5477 0.6020 1
O O16 4 0.2191 0.2153 0.7293 1
O O17 4 0.2434 0.5460 0.0967 1
O O18 4 0.2487 0.6517 0.7214 1
O O19 4 0.2636 0.0483 0.4118 1
O O20 4 0.2675 0.0908 0.8335 1
O O21 4 0.2702 0.6390 0.3460 1
O O22 4 0.3601 0.5459 0.4477 1
O O23 4 0.3917 0.5451 0.8221 1
O O24 4 0.4080 0.2429 0.0701 1
O O25 4 0.4156 0.1785 0.3342 1
O O26 4 0.4498 0.6667 0.5682 1
O O27 4 0.4836 0.5440 0.2683 1
] | 0.018 | 0.0019856591285162713 |
MP | H3SO4F | data_[H12S4O16F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [Pnma]
_cell_length_a [8.2040]
_cell_length_b [6.5391]
_cell_length_c [7.6977]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H3SO4F]
_chemical_formula_sum '[H12 S4 O16 F4]'
_cell_volume [412.9556]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0850 0.1201 0.6872 1
H H1 4 0.2316 0.2500 0.5799 1
S S2 4 0.0134 0.2500 0.1926 1
O O3 8 0.0284 0.0641 0.2960 1
O O4 4 0.1115 0.7500 0.9394 1
O O5 4 0.1552 0.2500 0.6810 1
F F6 4 0.1806 0.2500 0.0828 1
] | 5.499 | 0.6066188637617209 |
MP | CaZrN2 | data_[Ca3Zr3N6]
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
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.3314]
_cell_length_b [3.3314]
_cell_length_c [16.8936]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CaZrN2]
_chemical_formula_sum '[Ca3 Zr3 N6]'
_cell_volume [162.3704]
_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
[
Ca Ca0 3 0.0000 0.0000 0.0000 1
Zr Zr1 3 -0.0000 -0.0000 0.5000 1
N N2 6 0.0000 0.0000 0.2388 1
] | 0.394 | 0.04346387203530061 |
MP | CuH4Pb2(ClO2)2 | data_[Cu1H4Pb2Cl2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
Pb 2.3300 1.8000 1.1225
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [5.9663]
_cell_length_b [5.9663]
_cell_length_c [5.5625]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [CuH4Pb2(ClO2)2]
_chemical_formula_sum '[Cu1 H4 Pb2 Cl2 O4]'
_cell_volume [198.0058]
_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
[
Cu Cu0 1 0.0000 0.0000 0.0256 1
H H1 4 0.2932 0.2932 0.1210 1
Pb Pb2 2 0.0000 0.5000 0.7300 1
Cl Cl3 1 0.0000 0.0000 0.4902 1
Cl Cl4 1 0.5000 0.5000 0.4185 1
O O5 4 0.2336 0.2336 0.9683 1
] | 0.176 | 0.019415333701047987 |
MP | Sr2SiS4 | data_[Sr4Si2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.6805]
_cell_length_b [6.6875]
_cell_length_c [8.2851]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.0704]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Sr2SiS4]
_chemical_formula_sum '[Sr4 Si2 S8]'
_cell_volume [351.8859]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.2327 0.2500 0.4317 1
Sr Sr1 2 0.2782 0.2500 0.9492 1
Si Si2 2 0.2773 0.7500 0.2008 1
S S3 4 0.4877 0.5023 0.2598 1
S S4 2 0.0864 0.7500 0.3665 1
S S5 2 0.1095 0.7500 0.9360 1
] | 2.9 | 0.31991174848317705 |
MP | CeSe2 | data_[Ce4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [6.8520]
_cell_length_b [7.8395]
_cell_length_c [7.2411]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [CeSe2]
_chemical_formula_sum '[Ce4 Se8]'
_cell_volume [388.9646]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.0000 0.1562 0.2500 1
Se Se1 8 0.2163 0.1170 0.9161 1
] | 0.542 | 0.05979040264754551 |
MP | LiFeSiO4 | data_[Li6Fe6Si6O24]
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 [P6_3]
_cell_length_a [8.7822]
_cell_length_b [8.7822]
_cell_length_c [8.3009]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [LiFeSiO4]
_chemical_formula_sum '[Li6 Fe6 Si6 O24]'
_cell_volume [554.4525]
_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
[
Li Li0 2 0.0000 0.0000 0.3159 1
Li Li1 2 0.3333 0.6667 0.5507 1
Li Li2 2 0.3333 0.6667 0.9850 1
Fe Fe3 6 0.0446 0.6867 0.2637 1
Si Si4 6 0.0398 0.6838 0.8818 1
O O5 6 0.0984 0.5588 0.7833 1
O O6 6 0.1122 0.8732 0.7875 1
O O7 6 0.1432 0.7245 0.0560 1
O O8 6 0.1762 0.4170 0.4044 1
] | 3.007 | 0.33171538885824603 |
MP | K2RbInCl6 | data_[K8Rb4In4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
In 1.7800 1.5500 0.9400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.2286]
_cell_length_b [11.2286]
_cell_length_c [11.2286]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2RbInCl6]
_chemical_formula_sum '[K8 Rb4 In4 Cl24]'
_cell_volume [1415.7281]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
Rb Rb1 4 0.0000 0.0000 0.5000 1
In In2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2260 1
] | 3.714 | 0.409707666850524 |
MP | CuS4BrN4 | data_[Cu4S16Br4N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
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 [9.3955]
_cell_length_b [12.3991]
_cell_length_c [7.1746]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8711]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuS4BrN4]
_chemical_formula_sum '[Cu4 S16 Br4 N16]'
_cell_volume [799.8365]
_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 0.4199 0.6679 0.6281 1
S S1 4 0.0224 0.1170 0.8098 1
S S2 4 0.1517 0.5767 0.2608 1
S S3 4 0.2413 0.1069 0.6246 1
S S4 4 0.3107 0.0749 0.0222 1
Br Br5 4 0.3858 0.6618 0.9539 1
N N6 4 0.0040 0.5127 0.2715 1
N N7 4 0.0913 0.1648 0.6427 1
N N8 4 0.2788 0.5544 0.4713 1
N N9 4 0.3659 0.1221 0.8401 1
] | 0.928 | 0.10237175951461666 |
MP | NaFe5O8 | data_[Na3Fe15O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.0345]
_cell_length_b [6.0345]
_cell_length_c [14.9417]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NaFe5O8]
_chemical_formula_sum '[Na3 Fe15 O24]'
_cell_volume [471.2161]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 3 -0.0000 -0.0000 0.5000 1
Fe Fe1 9 0.0000 0.5000 0.0000 1
Fe Fe2 6 0.0000 0.0000 0.1174 1
O O3 18 0.0065 0.5033 0.2616 1
O O4 6 0.0000 0.0000 0.2532 1
] | 1.541 | 0.16999448428019856 |
MP | BaBiSe3 | data_[Ba8Bi8Se24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Bi 2.0200 1.6000 1.0350
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.4028]
_cell_length_b [16.6039]
_cell_length_c [17.1785]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [BaBiSe3]
_chemical_formula_sum '[Ba8 Bi8 Se24]'
_cell_volume [1255.8200]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.2281 0.6025 0.4070 1
Ba Ba1 4 0.2455 0.4601 0.1677 1
Bi Bi2 4 0.2371 0.7806 0.7936 1
Bi Bi3 4 0.2424 0.8688 0.0303 1
Se Se4 4 0.1675 0.7385 0.5570 1
Se Se5 4 0.1765 0.2120 0.8192 1
Se Se6 4 0.2113 0.3168 0.5947 1
Se Se7 4 0.2337 0.3978 0.3657 1
Se Se8 4 0.2387 0.9336 0.7315 1
Se Se9 4 0.2407 0.9759 0.4727 1
] | 0.994 | 0.10965250965250965 |
MP | Li2V2F7 | data_[Li4V4F14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.5093]
_cell_length_b [6.8736]
_cell_length_c [8.8189]
_cell_angle_alpha [71.8373]
_cell_angle_beta [73.4194]
_cell_angle_gamma [82.0022]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2V2F7]
_chemical_formula_sum '[Li4 V4 F14]'
_cell_volume [303.6608]
_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 0.1208 0.4278 0.2670 1
Li Li1 2 0.4211 0.7451 0.6580 1
V V2 2 0.2170 0.2165 0.6995 1
V V3 2 0.2972 0.0040 0.1766 1
F F4 2 0.1052 0.9378 0.7283 1
F F5 2 0.1507 0.7235 0.2020 1
F F6 2 0.1960 0.3140 0.4755 1
F F7 2 0.2498 0.4982 0.6984 1
F F8 2 0.3121 0.1013 0.9171 1
F F9 2 0.3993 0.2786 0.1734 1
F F10 2 0.4227 0.8722 0.3961 1
] | 0.786 | 0.08670711527854386 |
MP | Sm2Co2O5 | data_[Sm8Co8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [15.1831]
_cell_length_b [5.7610]
_cell_length_c [5.4436]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [Sm2Co2O5]
_chemical_formula_sum '[Sm8 Co8 O20]'
_cell_volume [476.1559]
_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 0.1104 0.5252 0.0105 1
Co Co1 4 0.0000 0.0000 0.9922 1
Co Co2 4 0.2500 0.0596 0.0385 1
O O3 8 0.0233 0.2402 0.2519 1
O O4 8 0.1427 0.5953 0.4337 1
O O5 4 0.2500 0.1090 0.4132 1
] | 0.738 | 0.08141202426916713 |
MP | Na2ThTi3O9 | data_[Na2Th1Ti3O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Th 1.3000 1.8000 1.0800
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.5045]
_cell_length_b [5.5045]
_cell_length_c [6.7213]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Na2ThTi3O9]
_chemical_formula_sum '[Na2 Th1 Ti3 O9]'
_cell_volume [176.3678]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.3333 0.6667 0.6671 1
Th Th1 1 0.0000 0.0000 0.0000 1
Ti Ti2 2 0.3333 0.6667 0.1752 1
Ti Ti3 1 0.0000 0.0000 0.5000 1
O O4 6 0.1589 0.8411 0.3174 1
O O5 3 0.0000 0.5000 0.0000 1
] | 1.861 | 0.20529509100937673 |
MP | LiTi2(PO4)3 | data_[Li2Ti4P6O24]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.3310]
_cell_length_b [8.3817]
_cell_length_c [8.9996]
_cell_angle_alpha [90.2271]
_cell_angle_beta [117.5413]
_cell_angle_gamma [119.4790]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiTi2(PO4)3]
_chemical_formula_sum '[Li2 Ti4 P6 O24]'
_cell_volume [462.7338]
_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 0.0318 0.7674 0.0814 1
Li Li1 1 0.1964 0.7210 0.4198 1
Ti Ti2 1 0.2875 0.1533 0.4297 1
Ti Ti3 1 0.2993 0.6459 0.9400 1
Ti Ti4 1 0.6904 0.3395 0.0544 1
Ti Ti5 1 0.7221 0.8602 0.5732 1
P P6 1 0.2143 0.2476 0.7505 1
P P7 1 0.2181 0.4717 0.2466 1
P P8 1 0.4961 0.0288 0.2495 1
P P9 1 0.5107 0.9726 0.7562 1
P P10 1 0.7813 0.7458 0.2455 1
P P11 1 0.7838 0.5305 0.7492 1
O O12 1 0.0116 0.8745 0.2695 1
O O13 1 0.0264 0.4953 0.2030 1
O O14 1 0.1653 0.2749 0.2785 1
O O15 1 0.2047 0.2066 0.5782 1
O O16 1 0.2639 0.4881 0.0990 1
O O17 1 0.2756 0.4548 0.7984 1
O O18 1 0.3100 0.8346 0.1009 1
O O19 1 0.3573 0.8265 0.8104 1
O O20 1 0.3608 0.9830 0.5766 1
O O21 1 0.3759 0.1075 0.2783 1
O O22 1 0.3857 0.2242 0.9006 1
O O23 1 0.4092 0.6347 0.4203 1
O O24 1 0.5806 0.3647 0.5813 1
O O25 1 0.6182 0.7770 0.0977 1
O O26 1 0.6265 0.8924 0.7248 1
O O27 1 0.6306 0.0018 0.4202 1
O O28 1 0.6493 0.1714 0.1939 1
O O29 1 0.6807 0.1694 0.8986 1
O O30 1 0.7178 0.5363 0.1960 1
O O31 1 0.7511 0.5244 0.9061 1
O O32 1 0.8002 0.7918 0.4199 1
O O33 1 0.8276 0.7233 0.7162 1
O O34 1 0.9855 0.5266 0.7995 1
O O35 1 0.9923 0.1011 0.7231 1
] | 2.766 | 0.30512961941533373 |
MP | W2SeS3 | data_[W4Se2S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.2224]
_cell_length_b [3.2224]
_cell_length_c [38.4705]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [W2SeS3]
_chemical_formula_sum '[W4 Se2 S6]'
_cell_volume [345.9600]
_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
[
W W0 1 0.0000 0.0000 0.2807 1
W W1 1 0.0000 0.0000 0.6599 1
W W2 1 0.6667 0.3333 0.0927 1
W W3 1 0.6667 0.3333 0.4696 1
Se Se4 1 0.0000 0.0000 0.4249 1
Se Se5 1 0.0000 0.0000 0.5142 1
S S6 1 0.0000 0.0000 0.0522 1
S S7 1 0.0000 0.0000 0.1333 1
S S8 1 0.6667 0.3333 0.2401 1
S S9 1 0.6667 0.3333 0.3212 1
S S10 1 0.6667 0.3333 0.6194 1
S S11 1 0.6667 0.3333 0.7004 1
] | 0.877 | 0.09674572531715389 |
MP | Li4MnSi2O7 | data_[Li16Mn4Si8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [13.4886]
_cell_length_b [5.4904]
_cell_length_c [8.1622]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.3730]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li4MnSi2O7]
_chemical_formula_sum '[Li16 Mn4 Si8 O28]'
_cell_volume [601.8210]
_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 0.2236 0.3547 0.0531 1
Li Li1 4 0.2934 0.1774 0.4057 1
Li Li2 4 0.4219 0.1586 0.1244 1
Li Li3 4 0.4952 0.3098 0.4788 1
Mn Mn4 4 0.1493 0.1614 0.7008 1
Si Si5 4 0.0738 0.3345 0.3286 1
Si Si6 4 0.3653 0.3300 0.7633 1
O O7 4 0.0427 0.3799 0.7947 1
O O8 4 0.1068 0.1966 0.1628 1
O O9 4 0.1650 0.3132 0.4754 1
O O10 4 0.2792 0.1886 0.8599 1
O O11 4 0.3371 0.3853 0.2299 1
O O12 4 0.3885 0.1843 0.5977 1
O O13 4 0.4738 0.3144 0.8951 1
] | 3.412 | 0.3763927192498621 |
MP | La2SnS3O2 | data_[La8Sn4S12O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.9044]
_cell_length_b [19.2726]
_cell_length_c [5.8910]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [La2SnS3O2]
_chemical_formula_sum '[La8 Sn4 S12 O8]'
_cell_volume [670.3604]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 8 0.2478 0.5629 0.5020 1
Sn Sn1 4 0.1524 0.2500 0.4303 1
S S2 8 0.2437 0.6335 0.0132 1
S S3 4 0.2392 0.2500 0.0166 1
O O4 8 0.0006 0.5004 0.2488 1
] | 1.674 | 0.18466629895201325 |
MP | Pb4SeBr6 | data_[Pb8Se2Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
Se 2.5500 1.1500 1.0133
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [18.7958]
_cell_length_b [4.4136]
_cell_length_c [10.1714]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.5988]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Pb4SeBr6]
_chemical_formula_sum '[Pb8 Se2 Br12]'
_cell_volume [718.6922]
_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
[
Pb Pb0 2 0.2331 0.0000 0.4592 1
Pb Pb1 2 0.2526 0.5000 0.9813 1
Pb Pb2 2 0.4955 0.0000 0.4642 1
Pb Pb3 2 0.4956 0.5000 0.0019 1
Se Se4 2 0.0038 0.0000 0.2926 1
Br Br5 2 0.1190 0.0000 0.8314 1
Br Br6 2 0.1317 0.5000 0.1640 1
Br Br7 2 0.1874 0.5000 0.6171 1
Br Br8 2 0.3067 0.0000 0.2321 1
Br Br9 2 0.3617 0.0000 0.9002 1
Br Br10 2 0.3714 0.5000 0.5813 1
] | 1.978 | 0.2182018753447325 |
MP | Cs3PSe4 | data_[Cs12P4Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.2004]
_cell_length_b [12.2679]
_cell_length_c [10.1782]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cs3PSe4]
_chemical_formula_sum '[Cs12 P4 Se16]'
_cell_volume [1273.6737]
_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 0.0349 0.5421 0.7944 1
Cs Cs1 4 0.1563 0.2500 0.5963 1
P P2 4 0.2253 0.2500 0.0209 1
Se Se3 8 0.1717 0.5994 0.4544 1
Se Se4 4 0.0228 0.2500 0.9355 1
Se Se5 4 0.2159 0.2500 0.2399 1
] | 1.938 | 0.21378929950358522 |
MP | MnZn3(FeO2)8 | data_[Mn1Zn3Fe8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Zn 1.6500 1.3500 0.8800
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [6.0792]
_cell_length_b [6.0792]
_cell_length_c [8.5973]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [MnZn3(FeO2)8]
_chemical_formula_sum '[Mn1 Zn3 Fe8 O16]'
_cell_volume [317.7291]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 1 0.5000 0.5000 0.0000 1
Zn Zn1 2 0.0000 0.5000 0.2504 1
Zn Zn2 1 0.0000 0.0000 0.5000 1
Fe Fe3 4 0.0000 0.2496 0.8740 1
Fe Fe4 4 0.2492 0.5000 0.6242 1
O O5 4 0.0000 0.2298 0.1144 1
O O6 4 0.0000 0.2699 0.6343 1
O O7 4 0.2222 0.5000 0.8604 1
O O8 4 0.2710 0.5000 0.3851 1
] | 1.336 | 0.14738003309431882 |
MP | Nb2Pd3Se8 | data_[Nb4Pd6Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Pd 2.2000 1.4000 0.8462
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [10.8388]
_cell_length_b [15.4392]
_cell_length_c [3.6301]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Nb2Pd3Se8]
_chemical_formula_sum '[Nb4 Pd6 Se16]'
_cell_volume [607.4704]
_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 4 0.2135 0.1166 0.5000 1
Pd Pd1 4 0.1199 0.7162 0.0000 1
Pd Pd2 2 0.0000 0.0000 0.0000 1
Se Se3 4 0.0445 0.1568 0.0000 1
Se Se4 4 0.0471 0.6175 0.5000 1
Se Se5 4 0.2294 0.9925 0.0000 1
Se Se6 4 0.2489 0.7811 0.5000 1
] | 0.308 | 0.03397683397683398 |
MP | Ba3As14 | data_[Ba6As28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9379]
_cell_length_b [13.9500]
_cell_length_c [12.4796]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.5933]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba3As14]
_chemical_formula_sum '[Ba6 As28]'
_cell_volume [1006.0926]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.1969 0.6580 0.8835 1
Ba Ba1 2 0.0000 0.0000 0.0000 1
As As2 4 0.0374 0.6456 0.1432 1
As As3 4 0.2531 0.7205 0.6340 1
As As4 4 0.2872 0.0002 0.6856 1
As As5 4 0.3154 0.5805 0.3725 1
As As6 4 0.3482 0.2194 0.2237 1
As As7 4 0.3521 0.1859 0.0309 1
As As8 4 0.3911 0.0601 0.3216 1
] | 1.263 | 0.13932708218422504 |
MP | Tl2O | data_[Tl8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.2742]
_cell_length_b [3.6353]
_cell_length_c [13.1719]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.0127]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl2O]
_chemical_formula_sum '[Tl8 O4]'
_cell_volume [296.7212]
_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 0.1262 0.0000 0.3647 1
Tl Tl1 4 0.2158 0.5000 0.1328 1
O O2 4 0.0765 0.5000 0.7510 1
] | 0.519 | 0.05725317153888583 |
MP | NaB(CO2)4 | data_[Na4B4C16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
B 2.0400 0.8500 0.4100
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [8.3674]
_cell_length_b [10.4436]
_cell_length_c [8.0395]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [NaB(CO2)4]
_chemical_formula_sum '[Na4 B4 C16 O32]'
_cell_volume [702.5383]
_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 0.0712 0.2500 1
B B1 4 0.0000 0.4303 0.7500 1
C C2 8 0.0000 0.2233 0.6545 1
C C3 8 0.0919 0.3625 0.2500 1
O O4 8 0.0000 0.1277 0.5670 1
O O5 8 0.0000 0.3444 0.6031 1
O O6 8 0.1418 0.4834 0.2500 1
O O7 8 0.1748 0.2664 0.2500 1
] | 3.534 | 0.3898510755653613 |
MP | Li3Bi2(PO4)3 | data_[Li12Bi8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
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 [8.6385]
_cell_length_b [5.6378]
_cell_length_c [20.7422]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5246]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3Bi2(PO4)3]
_chemical_formula_sum '[Li12 Bi8 P12 O48]'
_cell_volume [1010.1573]
_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 0.0005 0.0000 0.6595 1
Li Li1 4 0.1562 0.5000 0.5974 1
Li Li2 4 0.1615 0.5000 0.2708 1
Bi Bi3 4 0.0016 0.0000 0.1794 1
Bi Bi4 2 0.0000 0.0000 0.0000 1
Bi Bi5 2 0.0000 0.0000 0.5000 1
P P6 4 0.1407 0.5000 0.0941 1
P P7 4 0.1452 0.5000 0.4161 1
P P8 4 0.1455 0.5000 0.7383 1
O O9 8 0.0317 0.2788 0.7369 1
O O10 8 0.0324 0.2785 0.4137 1
O O11 8 0.0341 0.2726 0.0893 1
O O12 4 0.2206 0.5000 0.1611 1
O O13 4 0.2306 0.5000 0.4824 1
O O14 4 0.2367 0.5000 0.8026 1
O O15 4 0.2459 0.0000 0.6412 1
O O16 4 0.2483 0.5000 0.0359 1
O O17 4 0.2488 0.0000 0.3199 1
] | 3.113 | 0.3434087148372863 |
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