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 | Bi2Pb2Se5 | data_[Bi2Pb2Se5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Pb 2.3300 1.8000 1.1225
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.2778]
_cell_length_b [4.2778]
_cell_length_c [16.8745]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Bi2Pb2Se5]
_chemical_formula_sum '[Bi2 Pb2 Se5]'
_cell_volume [267.4297]
_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
[
Bi Bi0 2 0.0000 0.0000 0.3342 1
Pb Pb1 2 0.3333 0.6667 0.1110 1
Se Se2 2 0.3333 0.6667 0.7790 1
Se Se3 2 0.3333 0.6667 0.4233 1
Se Se4 1 0.0000 0.0000 0.0000 1
] | 0.412 | 0.04544953116381688 |
MP | Li2CoNi3O8 | data_[Li8Co4Ni12O32]
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
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_32_12]
_cell_length_a [8.0455]
_cell_length_b [8.0455]
_cell_length_c [8.1643]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [96]
_chemical_formula_structural [Li2CoNi3O8]
_chemical_formula_sum '[Li8 Co4 Ni12 O32]'
_cell_volume [528.4801]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0011 0.2475 0.8740 1
Co Co1 4 0.1274 0.1274 0.5000 1
Ni Ni2 8 0.1220 0.6233 0.0035 1
Ni Ni3 4 0.1260 0.8740 0.7500 1
O O4 8 0.1071 0.8562 0.9989 1
O O5 8 0.1100 0.1441 0.2660 1
O O6 8 0.1103 0.3661 0.4850 1
O O7 8 0.1113 0.6371 0.7708 1
] | 0.019 | 0.002095973524544953 |
MP | Na3Li3Mn2P2(CO7)2 | data_[Na6Li6Mn4P4C4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
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 [P1]
_cell_length_a [6.7699]
_cell_length_b [8.7479]
_cell_length_c [10.1390]
_cell_angle_alpha [91.1740]
_cell_angle_beta [90.0376]
_cell_angle_gamma [90.2126]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na3Li3Mn2P2(CO7)2]
_chemical_formula_sum '[Na6 Li6 Mn4 P4 C4 O28]'
_cell_volume [600.3269]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.2498 0.9157 0.3790 1
Na Na1 1 0.5003 0.2528 0.8754 1
Na Na2 1 0.5013 0.2542 0.3748 1
Na Na3 1 0.5014 0.7441 0.1226 1
Na Na4 1 0.9992 0.7437 0.1227 1
Na Na5 1 0.9998 0.7473 0.6274 1
Li Li6 1 0.2480 0.9209 0.8751 1
Li Li7 1 0.4771 0.7299 0.6190 1
Li Li8 1 0.7533 0.0862 0.6267 1
Li Li9 1 0.7610 0.0896 0.1233 1
Li Li10 1 0.9780 0.2713 0.3857 1
Li Li11 1 0.9804 0.2655 0.8842 1
Mn Mn12 1 0.2443 0.3549 0.6134 1
Mn Mn13 1 0.2454 0.3558 0.1086 1
Mn Mn14 1 0.7462 0.6396 0.3911 1
Mn Mn15 1 0.7485 0.6417 0.8849 1
P P16 1 0.2438 0.5854 0.3543 1
P P17 1 0.2498 0.5951 0.8491 1
P P18 1 0.7488 0.4048 0.6484 1
P P19 1 0.7536 0.4017 0.1454 1
C C20 1 0.2487 0.0520 0.1297 1
C C21 1 0.2565 0.0520 0.6393 1
C C22 1 0.7576 0.9548 0.8653 1
C C23 1 0.7589 0.9546 0.3671 1
O O24 1 0.0620 0.6832 0.3967 1
O O25 1 0.0679 0.6961 0.8866 1
O O26 1 0.2333 0.4209 0.4081 1
O O27 1 0.2343 0.4311 0.9049 1
O O28 1 0.2396 0.1417 0.7426 1
O O29 1 0.2444 0.1478 0.2299 1
O O30 1 0.2506 0.1022 0.0101 1
O O31 1 0.2506 0.9065 0.1501 1
O O32 1 0.2512 0.5731 0.2007 1
O O33 1 0.2524 0.1108 0.5230 1
O O34 1 0.2638 0.5791 0.6951 1
O O35 1 0.2760 0.9054 0.6551 1
O O36 1 0.4298 0.6748 0.4056 1
O O37 1 0.4338 0.6847 0.9000 1
O O38 1 0.5644 0.3058 0.6126 1
O O39 1 0.5655 0.3073 0.1097 1
O O40 1 0.7339 0.5706 0.5953 1
O O41 1 0.7447 0.8534 0.7693 1
O O42 1 0.7453 0.8523 0.2714 1
O O43 1 0.7507 0.5648 0.0879 1
O O44 1 0.7520 0.9113 0.9875 1
O O45 1 0.7534 0.9109 0.4888 1
O O46 1 0.7701 0.4192 0.8018 1
O O47 1 0.7707 0.4197 0.2992 1
O O48 1 0.7751 0.0976 0.8362 1
O O49 1 0.7765 0.0973 0.3374 1
O O50 1 0.9275 0.3144 0.5907 1
O O51 1 0.9288 0.3043 0.0911 1
] | 3.801 | 0.41930501930501934 |
MP | Li2MnCr2O6 | data_[Li8Mn4Cr8O24]
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 [Cmce]
_cell_length_a [8.7690]
_cell_length_b [5.1011]
_cell_length_c [10.1464]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Li2MnCr2O6]
_chemical_formula_sum '[Li8 Mn4 Cr8 O24]'
_cell_volume [453.8698]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2500 0.0961 0.2500 1
Mn Mn1 4 0.0000 0.0000 0.0000 1
Cr Cr2 8 0.1637 0.5000 0.0000 1
O O3 16 0.1653 0.1599 0.8944 1
O O4 8 0.0000 0.1819 0.5999 1
] | 1.242 | 0.13701047986762274 |
MP | Al3P3C4NO13 | data_[Al12P12C16N4O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
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 [P2_12_12]
_cell_length_a [10.2812]
_cell_length_b [15.2512]
_cell_length_c [9.4858]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [Al3P3C4NO13]
_chemical_formula_sum '[Al12 P12 C16 N4 O52]'
_cell_volume [1487.3712]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.1462 0.7489 0.8682 1
Al Al1 4 0.1469 0.3961 0.6204 1
Al Al2 4 0.1494 0.1045 0.6239 1
P P3 4 0.1527 0.6077 0.6272 1
P P4 4 0.1557 0.8979 0.6329 1
P P5 4 0.1593 0.2542 0.8603 1
C C6 4 0.0485 0.0651 0.0573 1
C C7 4 0.0520 0.0707 0.1978 1
C C8 4 0.0757 0.5609 0.2063 1
C C9 4 0.0761 0.5619 0.0556 1
N N10 2 0.0000 0.0000 0.9839 1
N N11 2 0.0000 0.5000 0.2424 1
O O12 4 0.0145 0.6298 0.5731 1
O O13 4 0.0159 0.8868 0.5768 1
O O14 4 0.0189 0.2544 0.9177 1
O O15 4 0.1636 0.5084 0.6546 1
O O16 4 0.1754 0.8446 0.7688 1
O O17 4 0.1789 0.6562 0.7658 1
O O18 4 0.1799 0.1730 0.7675 1
O O19 4 0.1831 0.9949 0.6675 1
O O20 4 0.1865 0.3384 0.7749 1
O O21 4 0.2462 0.7520 0.0155 1
O O22 4 0.2472 0.1373 0.4828 1
O O23 4 0.2483 0.3658 0.4802 1
O O24 2 0.0000 0.0000 0.2695 1
O O25 2 0.0000 0.5000 0.9936 1
] | 0.723 | 0.0797573083287369 |
MP | Lu2B2N2O13 | data_[Lu8B8N8O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
B 2.0400 0.8500 0.4100
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.9771]
_cell_length_b [9.9075]
_cell_length_c [14.5960]
_cell_angle_alpha [90.9994]
_cell_angle_beta [100.0616]
_cell_angle_gamma [109.4469]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Lu2B2N2O13]
_chemical_formula_sum '[Lu8 B8 N8 O52]'
_cell_volume [1067.4700]
_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
[
Lu Lu0 2 0.0311 0.4744 0.3835 1
Lu Lu1 2 0.0401 0.9804 0.1245 1
Lu Lu2 2 0.0527 0.4502 0.8962 1
Lu Lu3 2 0.0654 0.9535 0.6146 1
B B4 2 0.0064 0.8010 0.2655 1
B B5 2 0.0135 0.2473 0.0651 1
B B6 2 0.0214 0.2623 0.5677 1
B B7 2 0.0227 0.7069 0.7681 1
N N8 2 0.4083 0.5707 0.4108 1
N N9 2 0.4147 0.0905 0.1659 1
N N10 2 0.4227 0.5599 0.9111 1
N N11 2 0.4397 0.0436 0.6478 1
O O12 2 0.0059 0.0645 0.7273 1
O O13 2 0.0077 0.2921 0.6619 1
O O14 2 0.0108 0.7917 0.8429 1
O O15 2 0.0160 0.3762 0.0346 1
O O16 2 0.0168 0.5666 0.7743 1
O O17 2 0.0235 0.1335 0.5357 1
O O18 2 0.0247 0.3757 0.5154 1
O O19 2 0.0295 0.7593 0.1797 1
O O20 2 0.0314 0.1376 0.0145 1
O O21 2 0.0341 0.7581 0.6823 1
O O22 2 0.2617 0.1355 0.4174 1
O O23 2 0.2706 0.6362 0.1508 1
O O24 2 0.2833 0.0966 0.9052 1
O O25 2 0.2922 0.6037 0.6557 1
O O26 2 0.3095 0.4508 0.3649 1
O O27 2 0.3156 0.1402 0.2075 1
O O28 2 0.3208 0.6448 0.4410 1
O O29 2 0.3217 0.4397 0.8643 1
O O30 2 0.3273 0.9879 0.1019 1
O O31 2 0.3371 0.6243 0.9528 1
O O32 2 0.3391 0.9445 0.5839 1
O O33 2 0.3533 0.1027 0.6929 1
O O34 2 0.3944 0.9209 0.3349 1
O O35 2 0.4130 0.3913 0.0845 1
O O36 2 0.4187 0.8626 0.8136 1
O O37 2 0.4247 0.3876 0.5742 1
] | 0.135 | 0.014892443463872036 |
MP | SiO2 | data_[Si16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/nbc]
_cell_length_a [9.0624]
_cell_length_b [9.0624]
_cell_length_c [8.1442]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [133]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si16 O32]'
_cell_volume [668.8649]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 16 0.0554 0.2175 0.4372 1
O O1 16 0.0839 0.1768 0.9440 1
O O2 8 0.0000 0.2388 0.2500 1
O O3 8 0.1298 0.3702 0.5000 1
] | 5.378 | 0.5932708218422504 |
MP | B3C10N3 | data_[B6C20N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [7.1131]
_cell_length_b [5.0128]
_cell_length_c [8.6636]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [B3C10N3]
_chemical_formula_sum '[B6 C20 N6]'
_cell_volume [308.9141]
_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
[
B B0 2 0.2500 0.0000 0.5070 1
B B1 2 0.2500 0.5000 0.0042 1
B B2 2 0.2500 0.5000 0.3434 1
C C3 4 0.2500 0.2411 0.0889 1
C C4 4 0.2500 0.2412 0.2524 1
C C5 4 0.2500 0.2548 0.5952 1
C C6 2 0.2500 0.0000 0.0033 1
C C7 2 0.2500 0.0000 0.3336 1
C C8 2 0.2500 0.0000 0.8367 1
C C9 2 0.2500 0.5000 0.8362 1
N N10 4 0.2500 0.2515 0.7539 1
N N11 2 0.2500 0.5000 0.5185 1
] | 0.172 | 0.018974076116933258 |
MP | LiVF5 | data_[Li4V4F20]
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 [P2_1/c]
_cell_length_a [5.2258]
_cell_length_b [10.0573]
_cell_length_c [6.6457]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.5155]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiVF5]
_chemical_formula_sum '[Li4 V4 F20]'
_cell_volume [334.8689]
_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 0.0550 0.2435 0.3843 1
V V1 4 0.4457 0.0312 0.7439 1
F F2 4 0.1567 0.5843 0.1951 1
F F3 4 0.2170 0.1757 0.6751 1
F F4 4 0.2480 0.6349 0.6891 1
F F5 4 0.3716 0.0890 0.0212 1
F F6 4 0.3971 0.0917 0.4032 1
] | 1.735 | 0.19139547710976285 |
MP | Zn3Cu2(SiO4)3 | data_[Zn24Cu16Si24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [11.7477]
_cell_length_b [11.7477]
_cell_length_c [11.7477]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Zn3Cu2(SiO4)3]
_chemical_formula_sum '[Zn24 Cu16 Si24 O96]'
_cell_volume [1621.2645]
_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
[
Zn Zn0 24 0.0000 0.2500 0.1250 1
Si Si1 24 0.0000 0.2500 0.3750 1
Cu Cu2 16 0.0000 0.0000 0.0000 1
O O3 96 0.0326 0.0527 0.6570 1
] | 0.417 | 0.04600110314396029 |
MP | Li(MoSe)3 | data_[Li2Mo6Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mo 2.1600 1.4500 0.7750
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [8.9853]
_cell_length_b [8.9853]
_cell_length_c [4.5264]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Li(MoSe)3]
_chemical_formula_sum '[Li2 Mo6 Se6]'
_cell_volume [316.4842]
_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 0.3333 0.6667 0.7500 1
Mo Mo1 6 0.0322 0.1852 0.2500 1
Se Se2 6 0.0627 0.3659 0.7500 1
] | 0.055 | 0.006067291781577496 |
MP | Ge3Rh2S3 | data_[Ge36Rh24S36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Rh 2.2800 1.3500 0.7450
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [11.8510]
_cell_length_b [11.8510]
_cell_length_c [14.5503]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ge3Rh2S3]
_chemical_formula_sum '[Ge36 Rh24 S36]'
_cell_volume [1769.7455]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ge Ge0 18 0.0166 0.8375 0.8388 1
Ge Ge1 18 0.0572 0.4567 0.1020 1
Rh Rh2 18 0.0004 0.5002 0.2535 1
Rh Rh3 6 0.0000 0.0000 0.2524 1
S S4 18 0.0256 0.8368 0.3338 1
S S5 18 0.0500 0.4544 0.5954 1
] | 0.564 | 0.0622173193601765 |
MP | Li2SnP2O7 | data_[Li4Sn2P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3713]
_cell_length_b [7.0201]
_cell_length_c [8.9456]
_cell_angle_alpha [108.1981]
_cell_angle_beta [93.2465]
_cell_angle_gamma [110.7034]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2SnP2O7]
_chemical_formula_sum '[Li4 Sn2 P4 O14]'
_cell_volume [294.4039]
_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 0.1015 0.3213 0.0027 1
Li Li1 2 0.3568 0.6191 0.7712 1
Sn Sn2 2 0.1350 0.1241 0.3516 1
P P3 2 0.2359 0.6152 0.3561 1
P P4 2 0.4798 0.8427 0.1447 1
O O5 2 0.0206 0.3564 0.6916 1
O O6 2 0.2188 0.0778 0.8685 1
O O7 2 0.2351 0.3905 0.2441 1
O O8 2 0.2988 0.6371 0.0059 1
O O9 2 0.3248 0.6592 0.5321 1
O O10 2 0.3666 0.0221 0.1685 1
O O11 2 0.4826 0.7943 0.3116 1
] | 3.773 | 0.41621621621621624 |
MP | Gd3NCl6 | data_[Gd6N2Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.1593]
_cell_length_b [8.2086]
_cell_length_c [9.7755]
_cell_angle_alpha [75.3144]
_cell_angle_beta [70.9368]
_cell_angle_gamma [65.2808]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Gd3NCl6]
_chemical_formula_sum '[Gd6 N2 Cl12]'
_cell_volume [488.6258]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 2 0.2589 0.5834 0.6262 1
Gd Gd1 2 0.2797 0.5721 0.2202 1
Gd Gd2 2 0.4116 0.9155 0.3124 1
N N3 2 0.4080 0.6329 0.3767 1
Cl Cl4 2 0.1640 0.2602 0.7916 1
Cl Cl5 2 0.1754 0.2820 0.2024 1
Cl Cl6 2 0.2889 0.8982 0.0853 1
Cl Cl7 2 0.3012 0.5834 0.9101 1
Cl Cl8 2 0.4686 0.8227 0.6049 1
Cl Cl9 1 0.0000 0.0000 0.5000 1
Cl Cl10 1 0.0000 0.5000 0.5000 1
] | 1.948 | 0.21489244346387204 |
MP | SrAl12O19 | data_[Sr2Al24O38]
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/mmc]
_cell_length_a [5.6266]
_cell_length_b [5.6266]
_cell_length_c [22.1598]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [SrAl12O19]
_chemical_formula_sum '[Sr2 Al24 O38]'
_cell_volume [607.5508]
_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 0.3333 0.6667 0.7500 1
Al Al1 12 0.1683 0.3365 0.6088 1
Al Al2 4 0.3333 0.6667 0.3096 1
Al Al3 4 0.3333 0.6667 0.4718 1
Al Al4 2 0.0000 0.0000 0.0000 1
Al Al5 2 0.0000 0.0000 0.2500 1
O O6 12 0.0049 0.5025 0.6482 1
O O7 12 0.1549 0.8451 0.0519 1
O O8 6 0.1816 0.3632 0.2500 1
O O9 4 0.0000 0.0000 0.1493 1
O O10 4 0.3333 0.6667 0.9457 1
] | 4.446 | 0.490457804743519 |
MP | LiBH2 | data_[Li4B4H8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.2170]
_cell_length_b [3.0351]
_cell_length_c [5.6222]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiBH2]
_chemical_formula_sum '[Li4 B4 H8]'
_cell_volume [140.2127]
_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 0.2382 0.2500 0.1498 1
B B1 4 0.0444 0.7500 0.9223 1
H H2 4 0.0132 0.2500 0.2797 1
H H3 4 0.0895 0.2500 0.9327 1
] | 1.336 | 0.14738003309431882 |
MP | As2SeS2 | data_[As8Se4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.3080]
_cell_length_b [10.4493]
_cell_length_c [12.1905]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.9514]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [As2SeS2]
_chemical_formula_sum '[As8 Se4 S8]'
_cell_volume [532.5775]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
As As0 4 0.2488 0.6816 0.5031 1
As As1 4 0.3322 0.1942 0.2538 1
Se Se2 4 0.2974 0.0977 0.8468 1
S S3 4 0.2302 0.6354 0.1039 1
S S4 4 0.4737 0.6967 0.8818 1
] | 1.216 | 0.134142305570877 |
MP | Al2(ZnS2)3 | data_[Al6Zn9S18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Zn 1.6500 1.3500 0.8800
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [6.6109]
_cell_length_b [6.6109]
_cell_length_c [18.5291]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Al2(ZnS2)3]
_chemical_formula_sum '[Al6 Zn9 S18]'
_cell_volume [701.3029]
_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
[
Al Al0 3 0.0000 0.0000 0.3361 1
Al Al1 3 0.0000 0.0000 0.9992 1
Zn Zn2 9 0.0184 0.3473 0.1663 1
S S3 9 0.0024 0.3449 0.7053 1
S S4 3 0.0000 0.0000 0.2116 1
S S5 3 0.0000 0.0000 0.5474 1
S S6 3 0.0000 0.0000 0.8746 1
] | 2.752 | 0.3035852178709321 |
MP | Ba6Mg7F26 | data_[Ba12Mg14F52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mg 1.3100 1.5000 0.8600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [5.9215]
_cell_length_b [12.3146]
_cell_length_c [15.3857]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ba6Mg7F26]
_chemical_formula_sum '[Ba12 Mg14 F52]'
_cell_volume [1121.9424]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.0000 0.2617 0.3509 1
Ba Ba1 4 0.0000 0.5000 0.1472 1
Mg Mg2 4 0.0000 0.0000 0.2205 1
Mg Mg3 4 0.0000 0.2685 0.0000 1
Mg Mg4 4 0.2474 0.5000 0.5000 1
Mg Mg5 2 0.0000 0.0000 0.5000 1
F F6 16 0.2317 0.1135 0.2422 1
F F7 8 0.0000 0.2820 0.1259 1
F F8 8 0.2443 0.3366 0.5000 1
F F9 8 0.2492 0.1119 0.5000 1
F F10 4 0.0000 0.0000 0.0891 1
F F11 4 0.0000 0.0000 0.3705 1
F F12 4 0.0000 0.5000 0.4125 1
] | 6.852 | 0.7558742415885273 |
MP | Mn5(FeO3)4 | data_[Mn10Fe8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.0773]
_cell_length_b [6.1711]
_cell_length_c [15.0488]
_cell_angle_alpha [91.4007]
_cell_angle_beta [90.3513]
_cell_angle_gamma [119.0012]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mn5(FeO3)4]
_chemical_formula_sum '[Mn10 Fe8 O24]'
_cell_volume [493.3610]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0024 0.9980 0.1265 1
Mn Mn1 2 0.3319 0.6702 0.2094 1
Mn Mn2 2 0.3334 0.1665 0.3339 1
Mn Mn3 2 0.3340 0.6616 0.4588 1
Mn Mn4 1 0.0000 0.5000 0.0000 1
Mn Mn5 1 0.5000 0.0000 0.0000 1
Fe Fe6 2 0.1668 0.3335 0.6656 1
Fe Fe7 2 0.1677 0.8340 0.6660 1
Fe Fe8 2 0.3318 0.6635 0.8326 1
Fe Fe9 1 0.0000 0.0000 0.5000 1
Fe Fe10 1 0.5000 0.5000 0.0000 1
O O11 2 0.0035 0.9965 0.2653 1
O O12 2 0.0348 0.5252 0.7426 1
O O13 2 0.1351 0.8325 0.4171 1
O O14 2 0.1542 0.2917 0.4120 1
O O15 2 0.1793 0.3738 0.9194 1
O O16 2 0.2078 0.8429 0.9174 1
O O17 2 0.3000 0.1427 0.5891 1
O O18 2 0.3127 0.6409 0.0716 1
O O19 2 0.3374 0.6635 0.5973 1
O O20 2 0.3691 0.1867 0.0766 1
O O21 2 0.4680 0.4995 0.7487 1
O O22 2 0.4880 0.9585 0.7445 1
] | 0.761 | 0.08394925537782681 |
MP | Na2Sn2Se5 | data_[Na16Sn16Se40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sn 1.9600 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [11.8706]
_cell_length_b [14.3087]
_cell_length_c [12.7098]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Na2Sn2Se5]
_chemical_formula_sum '[Na16 Sn16 Se40]'
_cell_volume [2158.7859]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0053 0.7386 0.0012 1
Na Na1 8 0.2498 0.2128 0.7456 1
Sn Sn2 8 0.0564 0.5544 0.2811 1
Sn Sn3 8 0.2347 0.0279 0.0318 1
Se Se4 8 0.0022 0.7206 0.2519 1
Se Se5 8 0.0707 0.5645 0.6207 1
Se Se6 8 0.0938 0.0541 0.6212 1
Se Se7 8 0.2408 0.2004 0.0010 1
Se Se8 8 0.2430 0.0698 0.3621 1
] | 1.042 | 0.11494760066188639 |
MP | K2BiH4Cl5O2 | data_[K16Bi8H32Cl40O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Bi 2.0200 1.6000 1.0350
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.5702]
_cell_length_b [22.0950]
_cell_length_c [12.5809]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K2BiH4Cl5O2]
_chemical_formula_sum '[K16 Bi8 H32 Cl40 O16]'
_cell_volume [2382.3273]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0202 0.0478 0.8065 1
K K1 4 0.0546 0.2500 0.8425 1
K K2 4 0.2127 0.2500 0.1647 1
Bi Bi3 8 0.1340 0.1521 0.4966 1
H H4 8 0.0563 0.1375 0.0318 1
H H5 8 0.1995 0.5188 0.6153 1
H H6 8 0.2258 0.1389 0.9860 1
H H7 8 0.2276 0.5589 0.7143 1
Cl Cl8 8 0.0054 0.1513 0.3021 1
Cl Cl9 8 0.0858 0.5742 0.4419 1
Cl Cl10 8 0.1480 0.5681 0.9528 1
Cl Cl11 8 0.2447 0.6545 0.1996 1
Cl Cl12 4 0.0588 0.7500 0.4391 1
Cl Cl13 4 0.1711 0.7500 0.9297 1
O O14 8 0.1355 0.1649 0.0022 1
O O15 8 0.2391 0.5174 0.6881 1
] | 3.657 | 0.40341974627688915 |
MP | Li7Mn7P6(O8F)3 | data_[Li14Mn14P12O48F6]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [13.6039]
_cell_length_b [13.6039]
_cell_length_c [6.5122]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Li7Mn7P6(O8F)3]
_chemical_formula_sum '[Li14 Mn14 P12 O48 F6]'
_cell_volume [1043.7166]
_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 6 0.1269 0.7100 0.5243 1
Li Li1 6 0.1308 0.7074 0.9979 1
Li Li2 2 0.0000 0.0000 0.4985 1
Mn Mn3 6 0.0659 0.2558 0.7556 1
Mn Mn4 6 0.1061 0.5004 0.2558 1
Mn Mn5 2 0.3333 0.6667 0.4961 1
P P6 6 0.0649 0.2506 0.2549 1
P P7 6 0.1192 0.4885 0.7613 1
O O8 6 0.0007 0.6815 0.7509 1
O O9 6 0.0019 0.3765 0.7446 1
O O10 6 0.0142 0.8810 0.7553 1
O O11 6 0.1154 0.5540 0.9523 1
O O12 6 0.1397 0.5650 0.5654 1
O O13 6 0.1407 0.2845 0.4489 1
O O14 6 0.1410 0.8572 0.0642 1
O O15 6 0.2142 0.4592 0.7676 1
F F16 6 0.2500 0.7269 0.2828 1
] | 2.965 | 0.3270821842250414 |
MP | Ba5P3BrO12 | data_[Ba10P6Br2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
P 2.1900 1.0000 0.5500
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [10.5235]
_cell_length_b [10.5235]
_cell_length_c [7.7647]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Ba5P3BrO12]
_chemical_formula_sum '[Ba10 P6 Br2 O24]'
_cell_volume [744.6858]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 6 0.0121 0.2660 0.2500 1
Ba Ba1 4 0.3333 0.6667 0.0005 1
P P2 6 0.0373 0.4083 0.7500 1
Br Br3 2 0.0000 0.0000 0.0000 1
O O4 12 0.0870 0.3586 0.5866 1
O O5 6 0.1203 0.5805 0.7500 1
O O6 6 0.1322 0.6539 0.2500 1
] | 4.964 | 0.5476006618863762 |
MP | Li4Mn2Cr3Sn3O16 | data_[Li8Mn4Cr6Sn6O32]
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
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.5078]
_cell_length_b [6.1406]
_cell_length_c [9.6557]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8304]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Mn2Cr3Sn3O16]
_chemical_formula_sum '[Li8 Mn4 Cr6 Sn6 O32]'
_cell_volume [622.9549]
_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 0.0144 0.0000 0.0085 1
Li Li1 2 0.0145 0.0000 0.5007 1
Li Li2 2 0.1628 0.5000 0.5999 1
Li Li3 2 0.3278 0.0000 0.1072 1
Mn Mn4 2 0.1601 0.5000 0.0204 1
Mn Mn5 2 0.3288 0.0000 0.5059 1
Cr Cr6 4 0.0853 0.2543 0.2858 1
Cr Cr7 2 0.1700 0.0000 0.7865 1
Sn Sn8 4 0.4124 0.2474 0.7869 1
Sn Sn9 2 0.3335 0.5000 0.2892 1
O O10 4 0.0829 0.2483 0.9045 1
O O11 4 0.2339 0.2838 0.1516 1
O O12 4 0.2508 0.2205 0.6626 1
O O13 4 0.4250 0.2574 0.4009 1
O O14 2 0.0021 0.0000 0.6872 1
O O15 2 0.0051 0.0000 0.1900 1
O O16 2 0.0206 0.5000 0.1588 1
O O17 2 0.1644 0.5000 0.3941 1
O O18 2 0.1702 0.0000 0.3951 1
O O19 2 0.3304 0.0000 0.9022 1
O O20 2 0.3367 0.5000 0.9102 1
O O21 2 0.4748 0.0000 0.6499 1
] | 0.05 | 0.005515719801434088 |
MP | Na3Li3Fe2P2(CO7)2 | data_[Na3Li3Fe2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
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 [P1]
_cell_length_a [5.1923]
_cell_length_b [6.5375]
_cell_length_c [8.7664]
_cell_angle_alpha [91.1000]
_cell_angle_beta [91.5716]
_cell_angle_gamma [90.5171]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na3Li3Fe2P2(CO7)2]
_chemical_formula_sum '[Na3 Li3 Fe2 P2 C2 O14]'
_cell_volume [297.3940]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.2393 0.2703 0.0840 1
Na Na1 1 0.7467 0.9983 0.2555 1
Na Na2 1 0.7588 0.7428 0.9141 1
Li Li3 1 0.2217 0.5257 0.7216 1
Li Li4 1 0.2324 0.9799 0.7240 1
Li Li5 1 0.7757 0.4669 0.2856 1
Fe Fe6 1 0.2148 0.7452 0.3500 1
Fe Fe7 1 0.7866 0.2487 0.6545 1
P P8 1 0.3000 0.2526 0.4241 1
P P9 1 0.7108 0.7436 0.5819 1
C C10 1 0.2712 0.7510 0.0435 1
C C11 1 0.7193 0.2595 0.9520 1
O O12 1 0.0518 0.7536 0.1122 1
O O13 1 0.1845 0.4322 0.3299 1
O O14 1 0.1944 0.2504 0.5876 1
O O15 1 0.2223 0.0566 0.3296 1
O O16 1 0.2779 0.7517 0.8948 1
O O17 1 0.4089 0.7465 0.5769 1
O O18 1 0.4817 0.7457 0.1265 1
O O19 1 0.5139 0.2444 0.8639 1
O O20 1 0.5997 0.2719 0.4332 1
O O21 1 0.7024 0.2774 0.0995 1
O O22 1 0.8107 0.7298 0.4174 1
O O23 1 0.8112 0.5621 0.6788 1
O O24 1 0.8195 0.9366 0.6693 1
O O25 1 0.9439 0.2565 0.8897 1
] | 3.931 | 0.43364589078874793 |
MP | Co2PO4F | data_[Co16P8O32F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
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 [C2/c]
_cell_length_a [13.1699]
_cell_length_b [6.4796]
_cell_length_c [9.8524]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.2696]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Co2PO4F]
_chemical_formula_sum '[Co16 P8 O32 F8]'
_cell_volume [733.4234]
_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
[
Co Co0 8 0.0560 0.2231 0.0016 1
Co Co1 8 0.1556 0.4012 0.3565 1
P P2 8 0.1771 0.0948 0.8084 1
O O3 8 0.0814 0.0384 0.6400 1
O O4 8 0.1329 0.2838 0.8633 1
O O5 8 0.1951 0.0870 0.4209 1
O O6 8 0.2081 0.3511 0.1916 1
F F7 8 0.0131 0.3954 0.3915 1
] | 2.958 | 0.3263099834528406 |
MP | Zn2IN | data_[Zn8I4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.4366]
_cell_length_b [6.3273]
_cell_length_c [8.0481]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Zn2IN]
_chemical_formula_sum '[Zn8 I4 N4]'
_cell_volume [327.7705]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0000 0.0000 0.5000 1
Zn Zn1 4 0.1510 0.2500 0.1958 1
I I2 4 0.0802 0.7500 0.1187 1
N N3 4 0.0579 0.7500 0.6266 1
] | 1.638 | 0.1806949806949807 |
MP | SbSe6IF6 | data_[Sb2Se12I2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Se 2.5500 1.1500 1.0133
I 2.6600 1.4000 1.2733
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [9.4963]
_cell_length_b [7.2586]
_cell_length_c [12.0191]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.7464]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [SbSe6IF6]
_chemical_formula_sum '[Sb2 Se12 I2 F12]'
_cell_volume [719.3005]
_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
[
Sb Sb0 2 0.0000 0.0000 0.0000 1
Se Se1 4 0.2417 0.4323 0.8838 1
Se Se2 4 0.3386 0.2570 0.3884 1
Se Se3 4 0.4431 0.2454 0.8901 1
I I4 2 0.5000 0.2767 0.2500 1
F F5 4 0.0563 0.2206 0.1021 1
F F6 4 0.0830 0.1048 0.8973 1
F F7 4 0.2110 0.1027 0.6136 1
] | 1.529 | 0.16867071152785437 |
MP | Li4Mn3F10 | data_[Li4Mn3F10]
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 [P-1]
_cell_length_a [5.1963]
_cell_length_b [5.5064]
_cell_length_c [7.7413]
_cell_angle_alpha [71.2474]
_cell_angle_beta [74.3147]
_cell_angle_gamma [78.0647]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li4Mn3F10]
_chemical_formula_sum '[Li4 Mn3 F10]'
_cell_volume [200.1772]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0087 0.2960 0.6522 1
Li Li1 2 0.4923 0.3619 0.7961 1
Mn Mn2 2 0.1779 0.2414 0.1443 1
Mn Mn3 1 0.5000 0.0000 0.5000 1
F F4 2 0.1059 0.4035 0.8442 1
F F5 2 0.1712 0.9441 0.7321 1
F F6 2 0.2469 0.3619 0.3897 1
F F7 2 0.3010 0.8500 0.3594 1
F F8 1 0.5000 0.0000 0.0000 1
F F9 1 0.5000 0.5000 0.0000 1
] | 3.583 | 0.3952564809707667 |
MP | K4BaU3O12 | data_[K12Ba3U9O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ba 0.8900 2.1500 1.4900
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [12.4590]
_cell_length_b [12.4590]
_cell_length_c [7.7543]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [K4BaU3O12]
_chemical_formula_sum '[K12 Ba3 U9 O36]'
_cell_volume [1042.4026]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 9 0.0000 0.5000 0.5000 1
K K1 3 0.0000 0.0000 0.0000 1
Ba Ba2 3 0.0000 0.0000 0.5000 1
U U3 9 0.0000 0.5000 0.0000 1
O O4 18 0.0000 0.2448 0.5000 1
O O5 18 0.0928 0.1856 0.1974 1
] | 2.07 | 0.2283507997793712 |
MP | NdTeCl | data_[Nd2Te2Cl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Te 2.1000 1.4000 1.2933
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.4805]
_cell_length_b [4.4805]
_cell_length_c [8.2456]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [NdTeCl]
_chemical_formula_sum '[Nd2 Te2 Cl2]'
_cell_volume [165.5305]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 2 0.0000 0.5000 0.7610 1
Te Te1 2 0.0000 0.5000 0.3658 1
Cl Cl2 2 0.0000 0.0000 0.0000 1
] | 0.413 | 0.04555984555984556 |
MP | Na4Cr2P4O15 | data_[Na8Cr4P8O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.8657]
_cell_length_b [9.8773]
_cell_length_c [10.5274]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.5190]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na4Cr2P4O15]
_chemical_formula_sum '[Na8 Cr4 P8 O30]'
_cell_volume [665.7072]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.1442 0.1586 0.1803 1
Na Na1 4 0.1541 0.5355 0.2135 1
Cr Cr2 4 0.3697 0.7440 0.5525 1
P P3 4 0.1288 0.6464 0.7000 1
P P4 4 0.4190 0.1239 0.6026 1
O O5 4 0.0411 0.0425 0.8620 1
O O6 4 0.1272 0.7297 0.5748 1
O O7 4 0.1443 0.7458 0.8202 1
O O8 4 0.2687 0.0075 0.5560 1
O O9 4 0.3455 0.5586 0.7904 1
O O10 4 0.3988 0.1935 0.4635 1
O O11 4 0.4184 0.2281 0.7124 1
O O12 2 0.5000 0.0000 0.0000 1
] | 0.563 | 0.06210700496414782 |
MP | V2O5 | data_[V30O75]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [11.7180]
_cell_length_b [12.6202]
_cell_length_c [13.1395]
_cell_angle_alpha [89.2625]
_cell_angle_beta [85.9693]
_cell_angle_gamma [87.9286]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [V2O5]
_chemical_formula_sum '[V30 O75]'
_cell_volume [1936.9267]
_cell_formula_units_Z [15]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 1 0.0222 0.7483 0.5205 1
V V1 1 0.0644 0.1142 0.6645 1
V V2 1 0.0711 0.1860 0.9831 1
V V3 1 0.0796 0.9003 0.9488 1
V V4 1 0.1292 0.4434 0.3013 1
V V5 1 0.2241 0.1985 0.1984 1
V V6 1 0.2286 0.4695 0.5313 1
V V7 1 0.2429 0.0687 0.4587 1
V V8 1 0.2457 0.6828 0.2213 1
V V9 1 0.3093 0.2628 0.6943 1
V V10 1 0.3399 0.6052 0.9752 1
V V11 1 0.3886 0.6403 0.4434 1
V V12 1 0.3920 0.2274 0.3709 1
V V13 1 0.4413 0.0487 0.5953 1
V V14 1 0.5126 0.0769 0.1747 1
V V15 1 0.5518 0.4594 0.3042 1
V V16 1 0.5969 0.4975 0.9804 1
V V17 1 0.6318 0.2318 0.9672 1
V V18 1 0.6347 0.0587 0.3736 1
V V19 1 0.6492 0.6677 0.4088 1
V V20 1 0.6555 0.8873 0.6900 1
V V21 1 0.7199 0.6382 0.7762 1
V V22 1 0.7750 0.2990 0.3679 1
V V23 1 0.8088 0.2486 0.7616 1
V V24 1 0.8367 0.8678 0.4499 1
V V25 1 0.8931 0.8935 0.1825 1
V V26 1 0.9147 0.6022 0.3998 1
V V27 1 0.9399 0.6641 0.9400 1
V V28 1 0.9523 0.1499 0.2013 1
V V29 1 0.9916 0.4151 0.8474 1
O O30 1 0.0424 0.7613 0.9155 1
O O31 1 0.0517 0.2888 0.8925 1
O O32 1 0.0588 0.9121 0.7952 1
O O33 1 0.0613 0.7236 0.6346 1
O O34 1 0.0651 0.0591 0.9394 1
O O35 1 0.0700 0.6503 0.4297 1
O O36 1 0.0729 0.0032 0.7431 1
O O37 1 0.0788 0.4594 0.7588 1
O O38 1 0.0917 0.1106 0.2201 1
O O39 1 0.0949 0.0932 0.5364 1
O O40 1 0.0962 0.4676 0.5700 1
O O41 1 0.1541 0.3346 0.2192 1
O O42 1 0.1551 0.7803 0.2100 1
O O43 1 0.1685 0.5585 0.2341 1
O O44 1 0.1720 0.2012 0.6993 1
O O45 1 0.1869 0.2049 0.0494 1
O O46 1 0.2134 0.8878 0.9672 1
O O47 1 0.2185 0.5600 0.9420 1
O O48 1 0.2262 0.4240 0.3995 1
O O49 1 0.2438 0.1885 0.3467 1
O O50 1 0.2513 0.9676 0.3831 1
O O51 1 0.2817 0.6065 0.5394 1
O O52 1 0.3077 0.3721 0.5993 1
O O53 1 0.3138 0.9932 0.5829 1
O O54 1 0.3174 0.3174 0.8032 1
O O55 1 0.3275 0.6672 0.1067 1
O O56 1 0.3285 0.6999 0.3364 1
O O57 1 0.3661 0.1650 0.4977 1
O O58 1 0.3679 0.1728 0.1680 1
O O59 1 0.3962 0.6832 0.8863 1
O O60 1 0.4213 0.1606 0.6835 1
O O61 1 0.4363 0.5169 0.4086 1
O O62 1 0.4524 0.4890 0.9884 1
O O63 1 0.4586 0.9736 0.1294 1
O O64 1 0.4819 0.1184 0.3164 1
O O65 1 0.4834 0.3374 0.3589 1
O O66 1 0.5100 0.4556 0.1897 1
O O67 1 0.5104 0.6991 0.4866 1
O O68 1 0.5168 0.9576 0.6736 1
O O69 1 0.5222 0.2394 0.9003 1
O O70 1 0.5435 0.0276 0.4847 1
O O71 1 0.5985 0.6049 0.3022 1
O O72 1 0.5991 0.1496 0.0781 1
O O73 1 0.6169 0.6334 0.0481 1
O O74 1 0.6301 0.0106 0.2464 1
O O75 1 0.6386 0.7480 0.7314 1
O O76 1 0.6416 0.5375 0.8578 1
O O77 1 0.6587 0.3661 0.0040 1
O O78 1 0.6788 0.1933 0.3797 1
O O79 1 0.6856 0.5591 0.0868 1
O O80 1 0.6978 0.4049 0.3081 1
O O81 1 0.7013 0.2659 0.6925 1
O O82 1 0.7099 0.7879 0.3913 1
O O83 1 0.7197 0.9477 0.7768 1
O O84 1 0.7427 0.8874 0.5780 1
O O85 1 0.7431 0.5770 0.4546 1
O O86 1 0.7562 0.1925 0.8833 1
O O87 1 0.7615 0.9972 0.4051 1
O O88 1 0.7711 0.8546 0.1517 1
O O89 1 0.7800 0.5746 0.6802 1
O O90 1 0.8124 0.3291 0.4794 1
O O91 1 0.8264 0.6846 0.8529 1
O O92 1 0.8617 0.3758 0.7920 1
O O93 1 0.8684 0.0429 0.2025 1
O O94 1 0.8758 0.7168 0.5044 1
O O95 1 0.8864 0.6395 0.2864 1
O O96 1 0.8866 0.6865 0.0544 1
O O97 1 0.8988 0.2469 0.2891 1
O O98 1 0.9130 0.8590 0.3082 1
O O99 1 0.9242 0.1734 0.6919 1
O O100 1 0.9510 0.2063 0.0764 1
O O101 1 0.9625 0.5180 0.9374 1
O O102 1 0.9764 0.8888 0.4938 1
O O103 1 0.9939 0.4586 0.3556 1
O O104 1 0.9997 0.8986 0.0719 1
] | 0.071 | 0.007832322118036403 |
MP | LiCuO | data_[Li4Cu4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.4943]
_cell_length_b [9.1341]
_cell_length_c [4.8109]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [LiCuO]
_chemical_formula_sum '[Li4 Cu4 O4]'
_cell_volume [153.5520]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.2729 0.7500 1
Cu Cu1 4 0.0000 0.0000 0.0000 1
O O2 4 0.0000 0.1538 0.2500 1
] | 1.172 | 0.129288472145615 |
MP | NdSBr | data_[Nd4S4Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1029]
_cell_length_b [7.1060]
_cell_length_c [7.0038]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1204]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NdSBr]
_chemical_formula_sum '[Nd4 S4 Br4]'
_cell_volume [348.0023]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.3187 0.0339 0.7090 1
S S1 4 0.4507 0.7415 0.4917 1
Br Br2 4 0.0812 0.1204 0.2939 1
] | 2.638 | 0.29100937672366245 |
MP | Dy3S2Cl5 | data_[Dy12S8Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.8162]
_cell_length_b [21.8145]
_cell_length_c [6.3870]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Dy3S2Cl5]
_chemical_formula_sum '[Dy12 S8 Cl20]'
_cell_volume [949.7052]
_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 8 0.1200 0.5981 0.5491 1
Dy Dy1 4 0.0375 0.7500 0.9496 1
S S2 8 0.1714 0.1723 0.3083 1
Cl Cl3 8 0.0387 0.1174 0.8349 1
Cl Cl4 8 0.1676 0.0202 0.3233 1
Cl Cl5 4 0.1824 0.7500 0.3455 1
] | 3.411 | 0.37628240485383346 |
MP | LiTa2CuO6 | data_[Li3Ta6Cu3O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ta 1.5000 1.4500 0.8200
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [5.2461]
_cell_length_b [5.2461]
_cell_length_c [14.0548]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [LiTa2CuO6]
_chemical_formula_sum '[Li3 Ta6 Cu3 O18]'
_cell_volume [334.9820]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 3 0.0000 0.0000 0.5000 1
Ta Ta1 6 0.0000 0.0000 0.2486 1
Cu Cu2 3 0.0000 0.0000 0.0000 1
O O3 9 0.0000 0.3871 0.0000 1
O O4 9 0.0000 0.6195 0.5000 1
] | 0.974 | 0.10744622173193602 |
MP | H7NO6 | data_[H28N4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [3.7741]
_cell_length_b [9.7747]
_cell_length_c [14.7950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.6351]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H7NO6]
_chemical_formula_sum '[H28 N4 O24]'
_cell_volume [545.2192]
_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 2 0.0618 0.9758 0.9343 1
H H1 2 0.0664 0.7039 0.4279 1
H H2 2 0.0957 0.0696 0.3521 1
H H3 2 0.1061 0.8966 0.3889 1
H H4 2 0.2351 0.7504 0.6292 1
H H5 2 0.2378 0.3009 0.5381 1
H H6 2 0.2554 0.2558 0.1612 1
H H7 2 0.2566 0.6992 0.7289 1
H H8 2 0.2950 0.6892 0.0250 1
H H9 2 0.3188 0.3587 0.2437 1
H H10 2 0.3433 0.9300 0.8573 1
H H11 2 0.3667 0.1066 0.9006 1
H H12 2 0.4005 0.2908 0.9328 1
H H13 2 0.4128 0.0158 0.4254 1
N N14 2 0.1223 0.5221 0.9058 1
N N15 2 0.3652 0.4722 0.4158 1
O O16 2 0.0286 0.6435 0.9287 1
O O17 2 0.0869 0.2830 0.5896 1
O O18 2 0.1047 0.6960 0.6730 1
O O19 2 0.1557 0.4893 0.8263 1
O O20 2 0.1830 0.4348 0.9708 1
O O21 2 0.1945 0.0073 0.8811 1
O O22 2 0.2585 0.9876 0.3720 1
O O23 2 0.2789 0.4956 0.3351 1
O O24 2 0.3205 0.5639 0.4769 1
O O25 2 0.4360 0.3119 0.1940 1
O O26 2 0.4525 0.7082 0.0796 1
O O27 2 0.4974 0.3572 0.4423 1
] | 3.135 | 0.34583563154991726 |
MP | Cd7P10 | data_[Cd56P80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [23.3017]
_cell_length_b [27.9171]
_cell_length_c [4.6913]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Cd7P10]
_chemical_formula_sum '[Cd56 P80]'
_cell_volume [3051.7784]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 16 0.0030 0.2015 0.4716 1
Cd Cd1 16 0.1174 0.2877 0.6528 1
Cd Cd2 16 0.1190 0.4176 0.2755 1
Cd Cd3 8 0.0000 0.0000 0.9946 1
P P4 16 0.0339 0.1340 0.8293 1
P P5 16 0.0362 0.0643 0.6259 1
P P6 16 0.0416 0.4361 0.8574 1
P P7 16 0.0438 0.3698 0.6032 1
P P8 16 0.0828 0.2482 0.1936 1
] | 1.08 | 0.11913954771097629 |
MP | Li3Mn4(BO3)4 | data_[Li9Mn12B12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.0988]
_cell_length_b [9.1245]
_cell_length_c [11.6071]
_cell_angle_alpha [66.9530]
_cell_angle_beta [68.4210]
_cell_angle_gamma [60.2908]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3Mn4(BO3)4]
_chemical_formula_sum '[Li9 Mn12 B12 O36]'
_cell_volume [751.7485]
_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 1 0.0365 0.9033 0.1711 1
Li Li1 1 0.2274 0.0301 0.6615 1
Li Li2 1 0.2608 0.4157 0.9142 1
Li Li3 1 0.3889 0.2532 0.1564 1
Li Li4 1 0.4326 0.5762 0.4087 1
Li Li5 1 0.5523 0.3883 0.6775 1
Li Li6 1 0.7240 0.5658 0.1604 1
Li Li7 1 0.7449 0.9226 0.4073 1
Li Li8 1 0.8690 0.7114 0.6718 1
Mn Mn9 1 0.0746 0.2339 0.1322 1
Mn Mn10 1 0.0996 0.5886 0.3837 1
Mn Mn11 1 0.2219 0.7206 0.6303 1
Mn Mn12 1 0.2609 0.0707 0.8856 1
Mn Mn13 1 0.3947 0.5870 0.1270 1
Mn Mn14 1 0.3984 0.9483 0.3828 1
Mn Mn15 1 0.5575 0.0947 0.6290 1
Mn Mn16 1 0.6215 0.4457 0.8814 1
Mn Mn17 1 0.7082 0.9124 0.1306 1
Mn Mn18 1 0.7906 0.2625 0.3837 1
Mn Mn19 1 0.9089 0.3829 0.6280 1
Mn Mn20 1 0.9156 0.7634 0.8821 1
B B21 1 0.0656 0.5796 0.1261 1
B B22 1 0.0968 0.9250 0.3747 1
B B23 1 0.2442 0.3902 0.6213 1
B B24 1 0.2637 0.7417 0.8679 1
B B25 1 0.3968 0.9063 0.1274 1
B B26 1 0.4468 0.2722 0.3730 1
B B27 1 0.5657 0.7397 0.6300 1
B B28 1 0.5867 0.1074 0.8767 1
B B29 1 0.7392 0.2385 0.1269 1
B B30 1 0.7513 0.6204 0.3711 1
B B31 1 0.9054 0.0583 0.6309 1
B B32 1 0.9441 0.4150 0.8728 1
O O33 1 0.0109 0.1300 0.6192 1
O O34 1 0.0515 0.1036 0.3376 1
O O35 1 0.0804 0.4975 0.5944 1
O O36 1 0.0988 0.3191 0.9154 1
O O37 1 0.1230 0.6557 0.1737 1
O O38 1 0.1675 0.4147 0.1067 1
O O39 1 0.1920 0.6625 0.8352 1
O O40 1 0.1995 0.9171 0.8439 1
O O41 1 0.2369 0.9862 0.0919 1
O O42 1 0.2501 0.8132 0.4199 1
O O43 1 0.2993 0.2079 0.6536 1
O O44 1 0.3534 0.4602 0.6123 1
O O45 1 0.3758 0.4543 0.3405 1
O O46 1 0.3910 0.1878 0.3374 1
O O47 1 0.4040 0.6346 0.9278 1
O O48 1 0.4126 0.8190 0.5867 1
O O49 1 0.4445 0.0087 0.1595 1
O O50 1 0.5021 0.7363 0.1308 1
O O51 1 0.5198 0.2817 0.8661 1
O O52 1 0.5271 0.0439 0.8169 1
O O53 1 0.5876 0.1767 0.4374 1
O O54 1 0.5905 0.3496 0.0730 1
O O55 1 0.6295 0.5560 0.6901 1
O O56 1 0.6556 0.8342 0.6107 1
O O57 1 0.6786 0.5303 0.3555 1
O O58 1 0.6859 0.8058 0.3210 1
O O59 1 0.7159 0.9815 0.9445 1
O O60 1 0.7414 0.1731 0.5988 1
O O61 1 0.8030 0.3158 0.1687 1
O O62 1 0.8091 0.0634 0.1407 1
O O63 1 0.8548 0.5908 0.8575 1
O O64 1 0.8750 0.3278 0.8434 1
O O65 1 0.8813 0.5391 0.4363 1
O O66 1 0.9015 0.6749 0.0944 1
O O67 1 0.9492 0.8795 0.6708 1
O O68 1 0.9980 0.8570 0.3649 1
] | 0.319 | 0.03519029233314948 |
MP | Eu4Al2O9 | data_[Eu16Al8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7230]
_cell_length_b [10.8691]
_cell_length_c [11.3432]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0821]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Eu4Al2O9]
_chemical_formula_sum '[Eu16 Al8 O36]'
_cell_volume [899.8534]
_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
[
Eu Eu0 4 0.0246 0.5898 0.3057 1
Eu Eu1 4 0.1615 0.1255 0.5816 1
Eu Eu2 4 0.3347 0.6273 0.9314 1
Eu Eu3 4 0.4749 0.1017 0.2117 1
Al Al4 4 0.2231 0.6864 0.6299 1
Al Al5 4 0.3492 0.1849 0.8814 1
O O6 4 0.0738 0.0027 0.3964 1
O O7 4 0.0779 0.7328 0.4812 1
O O8 4 0.2159 0.2256 0.2523 1
O O9 4 0.2168 0.5308 0.6673 1
O O10 4 0.2304 0.7293 0.2664 1
O O11 4 0.2995 0.0317 0.8303 1
O O12 4 0.3613 0.2294 0.0341 1
O O13 4 0.4290 0.0071 0.6013 1
O O14 4 0.4338 0.7385 0.6176 1
] | 0.057 | 0.00628792057363486 |
MP | LiNi4(PO4)3 | data_[Li4Ni16P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.2439]
_cell_length_b [14.1713]
_cell_length_c [9.7703]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiNi4(PO4)3]
_chemical_formula_sum '[Li4 Ni16 P12 O48]'
_cell_volume [864.5198]
_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 0.0572 0.7500 0.7464 1
Ni Ni1 8 0.1365 0.1164 0.8520 1
Ni Ni2 8 0.1471 0.0963 0.4578 1
P P3 8 0.1374 0.0742 0.1308 1
P P4 4 0.0081 0.2500 0.5971 1
O O5 8 0.0351 0.6181 0.9668 1
O O6 8 0.0602 0.5139 0.2064 1
O O7 8 0.1058 0.1579 0.6546 1
O O8 8 0.1788 0.5507 0.5210 1
O O9 8 0.2128 0.1449 0.2382 1
O O10 4 0.0611 0.2500 0.4434 1
O O11 4 0.2370 0.7500 0.3796 1
] | 3.212 | 0.3543298400441258 |
MP | MgAl2O4 | data_[Mg24Al48O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.7604]
_cell_length_b [5.7604]
_cell_length_c [56.7635]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [MgAl2O4]
_chemical_formula_sum '[Mg24 Al48 O96]'
_cell_volume [1631.1782]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 3 0.0000 0.0000 0.1554 1
Mg Mg1 3 0.0000 0.0000 0.4053 1
Mg Mg2 3 0.0000 0.0000 0.4996 1
Mg Mg3 3 0.0000 0.0000 0.5945 1
Mg Mg4 3 0.0000 0.0000 0.6554 1
Mg Mg5 3 0.0000 0.0000 0.7497 1
Mg Mg6 3 0.0000 0.0000 0.9060 1
Mg Mg7 3 0.0000 0.0000 0.9994 1
Al Al8 9 0.0052 0.5026 0.8754 1
Al Al9 9 0.0056 0.5028 0.6249 1
Al Al10 9 0.0091 0.5046 0.3752 1
Al Al11 9 0.0100 0.5050 0.1252 1
Al Al12 3 0.0000 0.0000 0.0951 1
Al Al13 3 0.0000 0.0000 0.2505 1
Al Al14 3 0.0000 0.0000 0.3453 1
Al Al15 3 0.0000 0.0000 0.8442 1
O O16 9 0.0061 0.5031 0.1894 1
O O17 9 0.0127 0.5064 0.4395 1
O O18 9 0.0140 0.5070 0.6895 1
O O19 9 0.0409 0.5205 0.9388 1
O O20 9 0.1794 0.3588 0.6426 1
O O21 9 0.1803 0.3607 0.1433 1
O O22 9 0.1805 0.3609 0.3931 1
O O23 9 0.1858 0.3717 0.8949 1
O O24 3 0.0000 0.0000 0.0617 1
O O25 3 0.0000 0.0000 0.1907 1
O O26 3 0.0000 0.0000 0.3125 1
O O27 3 0.0000 0.0000 0.4400 1
O O28 3 0.0000 0.0000 0.5583 1
O O29 3 0.0000 0.0000 0.6900 1
O O30 3 0.0000 0.0000 0.8112 1
O O31 3 0.0000 0.0000 0.9400 1
] | 4.03 | 0.44456701599558746 |
MP | KO3 | data_[K8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [8.8346]
_cell_length_b [8.8346]
_cell_length_c [7.2332]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [KO3]
_chemical_formula_sum '[K8 O24]'
_cell_volume [564.5606]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0000 0.2500 1
K K1 4 0.0000 0.5000 0.2500 1
O O2 16 0.0663 0.2507 0.5000 1
O O3 8 0.2185 0.2815 0.5000 1
] | 0.413 | 0.04555984555984556 |
MP | Li7Mn2(CoO4)3 | data_[Li7Mn2Co3O12]
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 [P2/m]
_cell_length_a [5.1578]
_cell_length_b [8.5966]
_cell_length_c [5.1633]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.6806]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Li7Mn2(CoO4)3]
_chemical_formula_sum '[Li7 Mn2 Co3 O12]'
_cell_volume [212.7455]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.1677 0.5000 1
Li Li1 2 0.5000 0.3367 0.5000 1
Li Li2 1 0.0000 0.5000 0.5000 1
Li Li3 1 0.5000 0.0000 0.5000 1
Li Li4 1 0.5000 0.5000 0.0000 1
Mn Mn5 2 0.0000 0.3334 0.0000 1
Co Co6 2 0.5000 0.1680 0.0000 1
Co Co7 1 0.0000 0.0000 0.0000 1
O O8 4 0.2296 0.1716 0.2383 1
O O9 4 0.2458 0.3234 0.7888 1
O O10 2 0.2169 0.5000 0.2350 1
O O11 2 0.2669 0.0000 0.7838 1
] | 0.756 | 0.0833976833976834 |
MP | KTiF4 | data_[K8Ti8F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ti 1.5400 1.4000 0.8517
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.0489]
_cell_length_b [8.5789]
_cell_length_c [12.4386]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KTiF4]
_chemical_formula_sum '[K8 Ti8 F32]'
_cell_volume [858.8898]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.1224 0.2500 0.5547 1
K K1 4 0.1234 0.2500 0.9410 1
Ti Ti2 8 0.1271 0.0574 0.2491 1
F F3 8 0.1229 0.5515 0.7542 1
F F4 8 0.1234 0.5724 0.3741 1
F F5 8 0.1306 0.5720 0.1239 1
F F6 4 0.1227 0.2500 0.3476 1
F F7 4 0.1319 0.2500 0.1498 1
] | 0.067 | 0.007391064533921678 |
MP | PbS | data_[Pb4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.9456]
_cell_length_b [4.0331]
_cell_length_c [10.5602]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.5950]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [PbS]
_chemical_formula_sum '[Pb4 S4]'
_cell_volume [252.7319]
_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
[
Pb Pb0 2 0.2464 0.2500 0.8967 1
Pb Pb1 2 0.3090 0.7500 0.3673 1
S S2 2 0.2624 0.7500 0.0753 1
S S3 2 0.3825 0.7500 0.6438 1
] | 1.224 | 0.13502482073910646 |
MP | Cs2RbAsBr6 | data_[Cs8Rb4As4Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Rb 0.8200 2.3500 1.6600
As 2.1800 1.1500 0.6600
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.8963]
_cell_length_b [11.8963]
_cell_length_c [11.8963]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2RbAsBr6]
_chemical_formula_sum '[Cs8 Rb4 As4 Br24]'
_cell_volume [1683.6080]
_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
Rb Rb1 4 0.0000 0.0000 0.5000 1
As As2 4 0.0000 0.0000 0.0000 1
Br Br3 24 0.0000 0.0000 0.2245 1
] | 2.894 | 0.319249862107005 |
MP | Ba2IBrF2 | data_[Ba2I1Br1F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
I 2.6600 1.4000 1.2733
Br 2.9600 1.1500 0.8825
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [4.6234]
_cell_length_b [4.6234]
_cell_length_c [7.9914]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Ba2IBrF2]
_chemical_formula_sum '[Ba2 I1 Br1 F2]'
_cell_volume [170.8198]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.0000 0.0000 0.1852 1
Ba Ba1 1 0.5000 0.5000 0.8274 1
I I2 1 0.0000 0.0000 0.6414 1
Br Br3 1 0.5000 0.5000 0.3401 1
F F4 2 0.0000 0.5000 0.0030 1
] | 4.355 | 0.48041919470490907 |
MP | NaLiH4C2O5 | data_[Na4Li4H16C8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
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 [P-1]
_cell_length_a [7.1399]
_cell_length_b [8.3050]
_cell_length_c [10.5044]
_cell_angle_alpha [109.5612]
_cell_angle_beta [99.4089]
_cell_angle_gamma [90.4220]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaLiH4C2O5]
_chemical_formula_sum '[Na4 Li4 H16 C8 O20]'
_cell_volume [577.7389]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0899 0.8539 0.3527 1
Na Na1 2 0.4075 0.1386 0.6451 1
Li Li2 2 0.2162 0.4388 0.8629 1
Li Li3 2 0.3059 0.1322 0.2054 1
H H4 2 0.0342 0.3864 0.4995 1
H H5 2 0.0749 0.4338 0.2595 1
H H6 2 0.1314 0.5352 0.1642 1
H H7 2 0.2025 0.9692 0.8659 1
H H8 2 0.2707 0.8016 0.9831 1
H H9 2 0.3650 0.5873 0.4811 1
H H10 2 0.4384 0.5580 0.7300 1
H H11 2 0.4515 0.5345 0.1731 1
C C12 2 0.0914 0.2675 0.4355 1
C C13 2 0.2219 0.1117 0.9088 1
C C14 2 0.2770 0.7638 0.0752 1
C C15 2 0.3963 0.7189 0.5574 1
O O16 2 0.0462 0.5347 0.2297 1
O O17 2 0.1184 0.2625 0.3179 1
O O18 2 0.1223 0.1513 0.4878 1
O O19 2 0.2005 0.1883 0.8205 1
O O20 2 0.2617 0.6033 0.0538 1
O O21 2 0.2621 0.1824 0.0368 1
O O22 2 0.3002 0.8819 0.1914 1
O O23 2 0.3786 0.8414 0.5110 1
O O24 2 0.4299 0.4568 0.7616 1
O O25 2 0.4503 0.7322 0.6823 1
] | 4.646 | 0.5125206839492554 |
MP | HgH10N2Cl4O | data_[Hg4H40N8Cl16O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [8.6216]
_cell_length_b [11.9648]
_cell_length_c [9.2997]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [HgH10N2Cl4O]
_chemical_formula_sum '[Hg4 H40 N8 Cl16 O4]'
_cell_volume [959.3131]
_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
[
Hg Hg0 4 0.0000 0.0000 0.2786 1
H H1 8 0.0340 0.2984 0.0895 1
H H2 8 0.0855 0.5220 0.1968 1
H H3 8 0.0986 0.3900 0.4094 1
H H4 4 0.0395 0.6758 0.5000 1
H H5 4 0.1404 0.2681 0.5000 1
H H6 4 0.1670 0.3781 0.0000 1
H H7 4 0.1766 0.2337 0.0000 1
N N8 4 0.0772 0.3424 0.5000 1
N N9 4 0.1042 0.3036 0.0000 1
Cl Cl10 8 0.1173 0.8190 0.2493 1
Cl Cl11 4 0.2017 0.0798 0.5000 1
Cl Cl12 4 0.2417 0.5580 0.0000 1
O O13 4 0.0000 0.5000 0.2617 1
] | 2.862 | 0.3157198014340872 |
MP | MnInF3 | data_[Mn3In3F9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
In 1.7800 1.5500 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [6.0921]
_cell_length_b [6.0921]
_cell_length_c [7.4537]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [MnInF3]
_chemical_formula_sum '[Mn3 In3 F9]'
_cell_volume [239.5740]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 3 0.0000 0.0000 0.5118 1
In In1 3 0.0000 0.0000 0.0073 1
F F2 9 0.1681 0.3362 0.3487 1
] | 0.001 | 0.00011031439602868175 |
MP | CF4 | data_[C4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.7225]
_cell_length_b [4.4709]
_cell_length_c [8.7036]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.8126]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CF4]
_chemical_formula_sum '[C4 F16]'
_cell_volume [294.4944]
_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
[
C C0 4 0.0000 0.4261 0.2500 1
F F1 8 0.0333 0.2524 0.3893 1
F F2 8 0.1411 0.4005 0.7914 1
] | 9.065 | 1.0 |
MP | AlTlSe2 | data_[Al4Tl4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Tl 1.6200 1.9000 1.3325
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [8.2629]
_cell_length_b [8.2629]
_cell_length_c [6.4351]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [AlTlSe2]
_chemical_formula_sum '[Al4 Tl4 Se8]'
_cell_volume [439.3562]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.0000 0.5000 0.2500 1
Tl Tl1 4 0.0000 0.0000 0.2500 1
Se Se2 8 0.1569 0.3431 0.5000 1
] | 0.587 | 0.06475455046883619 |
MP | K2O | data_[K6O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [7.0890]
_cell_length_b [7.0890]
_cell_length_c [4.3641]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [K2O]
_chemical_formula_sum '[K6 O3]'
_cell_volume [189.9298]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 3 0.0738 0.3404 0.0794 1
K K1 3 0.3968 0.3263 0.5729 1
O O2 1 0.0000 0.0000 0.4887 1
O O3 1 0.3333 0.6667 0.5852 1
O O4 1 0.6667 0.3333 0.0744 1
] | 1.853 | 0.20441257584114728 |
MP | Pr3Si2S8I | data_[Pr12Si8S32I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.1016]
_cell_length_b [7.9147]
_cell_length_c [10.9360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.0584]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Pr3Si2S8I]
_chemical_formula_sum '[Pr12 Si8 S32 I4]'
_cell_volume [1379.9195]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 8 0.1989 0.1226 0.1814 1
Pr Pr1 4 0.0000 0.4021 0.7500 1
Si Si2 8 0.1597 0.4630 0.5294 1
S S3 8 0.0685 0.3466 0.0427 1
S S4 8 0.1450 0.2555 0.6474 1
S S5 8 0.1496 0.4011 0.3387 1
S S6 8 0.2187 0.0691 0.9142 1
I I7 4 0.0000 0.0134 0.2500 1
] | 2.571 | 0.2836183121897408 |
MP | Rb3Ce(PSe4)2 | data_[Rb12Ce4P8Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ce 1.1200 1.8500 1.0800
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.6882]
_cell_length_b [18.3976]
_cell_length_c [10.2444]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8546]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb3Ce(PSe4)2]
_chemical_formula_sum '[Rb12 Ce4 P8 Se32]'
_cell_volume [1825.7558]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0978 0.2106 0.6408 1
Rb Rb1 4 0.2371 0.0353 0.0169 1
Rb Rb2 4 0.3901 0.7059 0.3672 1
Ce Ce3 4 0.2734 0.5132 0.9739 1
P P4 4 0.0272 0.5975 0.2217 1
P P5 4 0.4981 0.1028 0.7393 1
Se Se6 4 0.0400 0.0218 0.6750 1
Se Se7 4 0.0733 0.6247 0.4262 1
Se Se8 4 0.1739 0.6539 0.0899 1
Se Se9 4 0.1897 0.1276 0.3357 1
Se Se10 4 0.2754 0.6123 0.7312 1
Se Se11 4 0.3836 0.1824 0.8552 1
Se Se12 4 0.4440 0.5154 0.2502 1
Se Se13 4 0.4681 0.1191 0.5228 1
] | 0.214 | 0.023607280750137894 |
MP | V2Cu(PO7)2 | data_[V4Cu2P4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.2025]
_cell_length_b [8.9311]
_cell_length_c [8.8608]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.2259]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [V2Cu(PO7)2]
_chemical_formula_sum '[V4 Cu2 P4 O28]'
_cell_volume [567.6100]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.0820 0.7500 0.5059 1
V V1 2 0.0865 0.2500 0.0075 1
Cu Cu2 2 0.4831 0.2500 0.8316 1
P P3 4 0.0067 0.0018 0.2501 1
O O4 4 0.1225 0.6004 0.6606 1
O O5 4 0.1231 0.0967 0.8569 1
O O6 4 0.1354 0.5967 0.3599 1
O O7 4 0.1360 0.1003 0.1614 1
O O8 4 0.4850 0.5927 0.2705 1
O O9 2 0.1385 0.7500 0.0109 1
O O10 2 0.1410 0.2500 0.5235 1
O O11 2 0.3989 0.2500 0.0066 1
O O12 2 0.4038 0.7500 0.5047 1
] | 0.144 | 0.01588527302813017 |
MP | Te3Mo2S | data_[Te6Mo4S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.4518]
_cell_length_b [3.4518]
_cell_length_c [39.5533]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Te3Mo2S]
_chemical_formula_sum '[Te6 Mo4 S2]'
_cell_volume [408.1287]
_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
[
Te Te0 1 0.3333 0.6667 0.6111 1
Te Te1 1 0.3333 0.6667 0.7046 1
Te Te2 1 0.6667 0.3333 0.0473 1
Te Te3 1 0.6667 0.3333 0.1408 1
Te Te4 1 0.6667 0.3333 0.4225 1
Te Te5 1 0.6667 0.3333 0.5161 1
Mo Mo6 1 0.3333 0.6667 0.0940 1
Mo Mo7 1 0.3333 0.6667 0.4693 1
Mo Mo8 1 0.6667 0.3333 0.2818 1
Mo Mo9 1 0.6667 0.3333 0.6579 1
S S10 1 0.3333 0.6667 0.2441 1
S S11 1 0.3333 0.6667 0.3194 1
] | 0.082 | 0.009045780474351903 |
MP | UF5 | data_[U8F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [11.6859]
_cell_length_b [11.6859]
_cell_length_c [6.0061]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [UF5]
_chemical_formula_sum '[U8 F40]'
_cell_volume [820.1969]
_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
[
U U0 8 0.0694 0.2500 0.1250 1
F F1 16 0.0596 0.1719 0.4218 1
F F2 16 0.0806 0.6364 0.2139 1
F F3 8 0.2437 0.2500 0.1250 1
] | 0.094 | 0.010369553226696084 |
MP | PbSeO3 | data_[Pb8Se8O24]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.3040]
_cell_length_b [8.1687]
_cell_length_c [8.9213]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.0028]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PbSeO3]
_chemical_formula_sum '[Pb8 Se8 O24]'
_cell_volume [660.6547]
_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
[
Pb Pb0 4 0.0059 0.6652 0.6752 1
Pb Pb1 4 0.3959 0.1757 0.2721 1
Se Se2 4 0.2041 0.0056 0.5523 1
Se Se3 4 0.3200 0.6005 0.4504 1
O O4 4 0.1301 0.6209 0.3763 1
O O5 4 0.1321 0.1774 0.6254 1
O O6 4 0.1562 0.0513 0.3558 1
O O7 4 0.3362 0.1111 0.9614 1
O O8 4 0.3390 0.6486 0.6412 1
O O9 4 0.3882 0.0504 0.5991 1
] | 3.367 | 0.37142857142857144 |
MP | Cu3PS4 | data_[Cu6P2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [7.2684]
_cell_length_b [6.3365]
_cell_length_c [6.0740]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Cu3PS4]
_chemical_formula_sum '[Cu6 P2 S8]'
_cell_volume [279.7437]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.2470 0.1753 0.4120 1
Cu Cu1 2 0.0000 0.3485 0.9034 1
P P2 2 0.0000 0.6743 0.4018 1
S S3 4 0.2373 0.8322 0.2867 1
S S4 2 0.0000 0.3647 0.2813 1
S S5 2 0.0000 0.6788 0.7469 1
] | 1.02 | 0.11252068394925539 |
MP | ReH12C3S3(NCl)6 | data_[Re8H96C24S24N48Cl48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
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 [Pbca]
_cell_length_a [11.3625]
_cell_length_b [16.1017]
_cell_length_c [20.5139]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [ReH12C3S3(NCl)6]
_chemical_formula_sum '[Re8 H96 C24 S24 N48 Cl48]'
_cell_volume [3753.1054]
_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
[
Re Re0 8 0.1973 0.1584 0.1138 1
H H1 8 0.0242 0.2113 0.3800 1
H H2 8 0.0458 0.0682 0.5572 1
H H3 8 0.0499 0.5255 0.6506 1
H H4 8 0.0522 0.1048 0.3664 1
H H5 8 0.0591 0.5275 0.7366 1
H H6 8 0.0607 0.1107 0.7036 1
H H7 8 0.1456 0.6351 0.3284 1
H H8 8 0.1573 0.6017 0.5070 1
H H9 8 0.1639 0.1776 0.7410 1
H H10 8 0.1693 0.7103 0.5124 1
H H11 8 0.1728 0.0190 0.5293 1
H H12 8 0.2377 0.0617 0.3377 1
C C13 8 0.0611 0.1067 0.8019 1
C C14 8 0.1811 0.1469 0.5355 1
C C15 8 0.1926 0.1812 0.3547 1
S S16 8 0.0939 0.2327 0.5541 1
S S17 8 0.1153 0.1429 0.8785 1
S S18 8 0.2458 0.7164 0.8551 1
N N19 8 0.0220 0.5495 0.6941 1
N N20 8 0.0822 0.1651 0.3693 1
N N21 8 0.0996 0.1337 0.7452 1
N N22 8 0.1284 0.0731 0.5378 1
N N23 8 0.2073 0.6530 0.5165 1
N N24 8 0.2312 0.6219 0.3403 1
Cl Cl25 8 0.0495 0.1686 0.1959 1
Cl Cl26 8 0.0746 0.0606 0.0572 1
Cl Cl27 8 0.0959 0.5363 0.8502 1
Cl Cl28 8 0.1594 0.6442 0.0301 1
Cl Cl29 8 0.1851 0.7431 0.6690 1
Cl Cl30 8 0.2134 0.5498 0.1732 1
] | 1.043 | 0.11505791505791506 |
MP | Ca(BeAs)2 | data_[Ca1Be2As2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Be 1.5700 1.0500 0.5900
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.8894]
_cell_length_b [3.8894]
_cell_length_c [6.8243]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ca(BeAs)2]
_chemical_formula_sum '[Ca1 Be2 As2]'
_cell_volume [89.4026]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0000 0.0000 0.0000 1
Be Be1 2 0.3333 0.6667 0.6242 1
As As2 2 0.3333 0.6667 0.2813 1
] | 0.661 | 0.07291781577495864 |
MP | Sc2O3 | data_[Sc16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [5.4579]
_cell_length_b [9.3346]
_cell_length_c [9.9410]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Sc2O3]
_chemical_formula_sum '[Sc16 O24]'
_cell_volume [506.4637]
_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
[
Sc Sc0 4 0.1706 0.5299 0.8605 1
Sc Sc1 4 0.1768 0.8533 0.0582 1
Sc Sc2 4 0.1804 0.1622 0.8705 1
Sc Sc3 4 0.1850 0.8446 0.6466 1
O O4 4 0.0086 0.3247 0.9905 1
O O5 4 0.0226 0.6717 0.0021 1
O O6 4 0.0304 0.9825 0.4940 1
O O7 4 0.1585 0.1658 0.2336 1
O O8 4 0.1623 0.8384 0.2603 1
O O9 4 0.1656 0.4932 0.2712 1
] | 4.213 | 0.46475455046883624 |
MP | K3P(W3O10)4 | data_[K6P2W24O80]
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
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pn-3m]
_cell_length_a [11.9962]
_cell_length_b [11.9962]
_cell_length_c [11.9962]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [224]
_chemical_formula_structural [K3P(W3O10)4]
_chemical_formula_sum '[K6 P2 W24 O80]'
_cell_volume [1726.3533]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 6 0.0000 0.0000 0.5000 1
P P1 2 0.0000 0.0000 0.0000 1
W W2 24 0.0077 0.2141 0.2141 1
O O3 24 0.0156 0.3153 0.6847 1
O O4 24 0.0979 0.0979 0.7457 1
O O5 24 0.1236 0.1236 0.2835 1
O O6 8 0.0745 0.0745 0.0745 1
] | 3.244 | 0.3578599007170436 |
MP | TlCNO | data_[Tl4C4N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [7.4027]
_cell_length_b [6.3333]
_cell_length_c [6.3433]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [TlCNO]
_chemical_formula_sum '[Tl4 C4 N4 O4]'
_cell_volume [297.3919]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.0000 0.0000 0.2439 1
C C1 4 0.2500 0.5025 0.2523 1
N N2 4 0.2500 0.6353 0.3878 1
O O3 4 0.2500 0.1352 0.6160 1
] | 2.526 | 0.2786541643684501 |
MP | TlIn2GaTe4 | data_[Tl2In4Ga2Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
In 1.7800 1.5500 0.9400
Ga 1.8100 1.3000 0.7600
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [I222]
_cell_length_a [7.0721]
_cell_length_b [8.6284]
_cell_length_c [8.6359]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [23]
_chemical_formula_structural [TlIn2GaTe4]
_chemical_formula_sum '[Tl2 In4 Ga2 Te8]'
_cell_volume [526.9737]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 2 0.0000 0.5000 0.5000 1
In In1 2 0.0000 0.0000 0.0000 1
In In2 2 0.0000 0.0000 0.5000 1
Ga Ga3 2 0.0000 0.5000 0.0000 1
Te Te4 8 0.2317 0.3251 0.8253 1
] | 0.211 | 0.023276337562051847 |
MP | Mg4ZrN4 | data_[Mg8Zr2N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Zr 1.3300 1.5500 0.8600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.6462]
_cell_length_b [5.6907]
_cell_length_c [8.4579]
_cell_angle_alpha [70.4520]
_cell_angle_beta [81.1363]
_cell_angle_gamma [67.4020]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mg4ZrN4]
_chemical_formula_sum '[Mg8 Zr2 N8]'
_cell_volume [236.3297]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.2427 0.7639 0.9998 1
Mg Mg1 2 0.2548 0.5030 0.4190 1
Mg Mg2 2 0.2595 0.9465 0.5716 1
Mg Mg3 2 0.2819 0.1665 0.2169 1
Zr Zr4 2 0.2702 0.3901 0.7824 1
N N5 2 0.0053 0.6996 0.6003 1
N N6 2 0.1534 0.1606 0.0053 1
N N7 2 0.4774 0.1811 0.6174 1
N N8 2 0.4928 0.4167 0.1956 1
] | 1.329 | 0.14660783232211805 |
MP | Y3NbO7 | data_[Y12Nb4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmme]
_cell_length_a [7.4912]
_cell_length_b [14.5469]
_cell_length_c [5.3800]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [67]
_chemical_formula_structural [Y3NbO7]
_chemical_formula_sum '[Y12 Nb4 O28]'
_cell_volume [586.2787]
_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
[
Y Y0 8 0.0000 0.1196 0.5287 1
Y Y1 4 0.2500 0.2500 0.0000 1
Nb Nb2 4 0.2500 0.0000 0.0000 1
O O3 16 0.2183 0.1204 0.2369 1
O O4 8 0.0000 0.0118 0.7873 1
O O5 4 0.0000 0.2500 0.7573 1
] | 2.09 | 0.23055708769994485 |
MP | Li3Cu2Ni5O12 | data_[Li9Cu6Ni15O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.0239]
_cell_length_b [5.0337]
_cell_length_c [28.4577]
_cell_angle_alpha [91.1533]
_cell_angle_beta [91.6300]
_cell_angle_gamma [116.7216]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3Cu2Ni5O12]
_chemical_formula_sum '[Li9 Cu6 Ni15 O36]'
_cell_volume [642.0951]
_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 1 0.0014 0.8149 0.1669 1
Li Li1 1 0.0198 0.1754 0.0847 1
Li Li2 1 0.3211 0.5146 0.6689 1
Li Li3 1 0.3362 0.1495 0.4998 1
Li Li4 1 0.3517 0.5095 0.4174 1
Li Li5 1 0.6535 0.8487 0.0021 1
Li Li6 1 0.6732 0.8249 0.7504 1
Li Li7 1 0.9831 0.1782 0.3346 1
Li Li8 1 0.9856 0.1802 0.8316 1
Cu Cu9 1 0.0008 0.4989 0.7500 1
Cu Cu10 1 0.3274 0.8410 0.5837 1
Cu Cu11 1 0.3470 0.8261 0.0835 1
Cu Cu12 1 0.6533 0.1756 0.9167 1
Cu Cu13 1 0.6778 0.1605 0.4166 1
Cu Cu14 1 0.9904 0.5081 0.2501 1
Ni Ni15 1 0.0040 0.8250 0.4162 1
Ni Ni16 1 0.0045 0.5005 0.4993 1
Ni Ni17 1 0.3250 0.5037 0.9171 1
Ni Ni18 1 0.3295 0.8205 0.3341 1
Ni Ni19 1 0.3330 0.1788 0.2497 1
Ni Ni20 1 0.3400 0.1584 0.7500 1
Ni Ni21 1 0.3409 0.8328 0.8322 1
Ni Ni22 1 0.6544 0.8322 0.2498 1
Ni Ni23 1 0.6650 0.1581 0.6679 1
Ni Ni24 1 0.6687 0.5107 0.5834 1
Ni Ni25 1 0.6692 0.1707 0.1657 1
Ni Ni26 1 0.6725 0.4895 0.0833 1
Ni Ni27 1 0.9887 0.1627 0.5833 1
Ni Ni28 1 0.9966 0.8322 0.9167 1
Ni Ni29 1 0.9986 0.4867 0.0015 1
O O30 1 0.0083 0.8364 0.2845 1
O O31 1 0.0159 0.8404 0.5474 1
O O32 1 0.0237 0.2033 0.7136 1
O O33 1 0.0451 0.5509 0.3743 1
O O34 1 0.0493 0.8443 0.7848 1
O O35 1 0.0594 0.5415 0.8713 1
O O36 1 0.2779 0.8043 0.4589 1
O O37 1 0.2880 0.7690 0.9622 1
O O38 1 0.2962 0.5062 0.2877 1
O O39 1 0.2973 0.4731 0.7863 1
O O40 1 0.3055 0.5162 0.5465 1
O O41 1 0.3249 0.1535 0.8819 1
O O42 1 0.3276 0.1112 0.3815 1
O O43 1 0.3435 0.1685 0.6183 1
O O44 1 0.3622 0.5299 0.0467 1
O O45 1 0.3766 0.1591 0.1181 1
O O46 1 0.3789 0.8856 0.7075 1
O O47 1 0.3807 0.8949 0.2053 1
O O48 1 0.6129 0.1170 0.7927 1
O O49 1 0.6174 0.0996 0.2935 1
O O50 1 0.6349 0.8425 0.6213 1
O O51 1 0.6472 0.8622 0.8799 1
O O52 1 0.6531 0.4512 0.7152 1
O O53 1 0.6657 0.8265 0.1181 1
O O54 1 0.6761 0.5022 0.9514 1
O O55 1 0.6818 0.5140 0.2141 1
O O56 1 0.6958 0.8649 0.3795 1
O O57 1 0.7045 0.2202 0.5392 1
O O58 1 0.7060 0.4933 0.4510 1
O O59 1 0.7163 0.2172 0.0413 1
O O60 1 0.9427 0.4640 0.1267 1
O O61 1 0.9553 0.4335 0.6271 1
O O62 1 0.9670 0.1803 0.9539 1
O O63 1 0.9672 0.1836 0.2131 1
O O64 1 0.9956 0.7766 0.0488 1
O O65 1 0.9996 0.1672 0.4518 1
] | 0.091 | 0.010038610038610039 |
MP | In3Te3Br | data_[In12Te12Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Te 2.1000 1.4000 1.2933
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.9120]
_cell_length_b [4.4232]
_cell_length_c [21.0494]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [In3Te3Br]
_chemical_formula_sum '[In12 Te12 Br4]'
_cell_volume [1109.0841]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 4 0.0464 0.2500 0.6037 1
In In1 4 0.1608 0.2500 0.1338 1
In In2 4 0.1732 0.2500 0.4902 1
Te Te3 4 0.0968 0.2500 0.3614 1
Te Te4 4 0.1695 0.2500 0.9987 1
Te Te5 4 0.2288 0.2500 0.6946 1
Br Br6 4 0.0449 0.7500 0.8320 1
] | 1.304 | 0.14384997242140102 |
MP | Li3Mn2(PO4)3 | data_[Li12Mn8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.5559]
_cell_length_b [8.7874]
_cell_length_c [14.8803]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.1509]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li3Mn2(PO4)3]
_chemical_formula_sum '[Li12 Mn8 P12 O48]'
_cell_volume [936.6659]
_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 0.0444 0.2228 0.8236 1
Li Li1 4 0.3578 0.5657 0.7945 1
Li Li2 4 0.3901 0.2345 0.6867 1
Mn Mn3 4 0.1331 0.5429 0.8890 1
Mn Mn4 4 0.3526 0.5424 0.6013 1
P P5 4 0.0472 0.0963 0.1533 1
P P6 4 0.2473 0.6073 0.1411 1
P P7 4 0.4646 0.2497 0.5039 1
O O8 4 0.0324 0.2453 0.6890 1
O O9 4 0.0904 0.5260 0.7420 1
O O10 4 0.0917 0.5904 0.1646 1
O O11 4 0.1209 0.5410 0.4513 1
O O12 4 0.1569 0.5996 0.0192 1
O O13 4 0.2313 0.0927 0.1527 1
O O14 4 0.2733 0.1734 0.4344 1
O O15 4 0.3309 0.7280 0.6825 1
O O16 4 0.3781 0.6314 0.9287 1
O O17 4 0.4027 0.0132 0.7005 1
O O18 4 0.4666 0.1506 0.0911 1
O O19 4 0.4915 0.1616 0.9238 1
] | 0.877 | 0.09674572531715389 |
MP | Li4Mn2OF7 | data_[Li4Mn2O1F7]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.9904]
_cell_length_b [6.0144]
_cell_length_c [6.0566]
_cell_angle_alpha [89.9476]
_cell_angle_beta [60.7226]
_cell_angle_gamma [61.5334]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Mn2OF7]
_chemical_formula_sum '[Li4 Mn2 O1 F7]'
_cell_volume [159.4683]
_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 0.2580 0.0996 0.8668 1
Li Li1 1 0.5004 0.5002 0.4977 1
Li Li2 1 0.7494 0.8957 0.1427 1
Li Li3 1 0.9922 0.5125 0.4930 1
Mn Mn4 1 0.0001 0.9891 0.4887 1
Mn Mn5 1 0.4787 0.5094 0.0094 1
O O6 1 0.0122 0.7687 0.2764 1
F F7 1 0.0131 0.7582 0.7261 1
F F8 1 0.4801 0.2767 0.2694 1
F F9 1 0.4969 0.7498 0.2635 1
F F10 1 0.5086 0.2486 0.7383 1
F F11 1 0.5301 0.7170 0.7277 1
F F12 1 0.9873 0.2328 0.7277 1
F F13 1 0.9927 0.2416 0.2727 1
] | 0.958 | 0.10568119139547712 |
MP | LiV4O5F7 | data_[Li2V8O10F14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.3788]
_cell_length_b [9.0982]
_cell_length_c [9.1287]
_cell_angle_alpha [69.8347]
_cell_angle_beta [88.0056]
_cell_angle_gamma [87.6455]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiV4O5F7]
_chemical_formula_sum '[Li2 V8 O10 F14]'
_cell_volume [418.8918]
_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 0.5122 0.8857 0.8801 1
Li Li1 1 0.9740 0.3779 0.8699 1
V V2 1 0.0228 0.0192 0.0013 1
V V3 1 0.0290 0.2402 0.2549 1
V V4 1 0.4583 0.2501 0.7488 1
V V5 1 0.4976 0.9829 0.4952 1
V V6 1 0.5202 0.5204 0.0011 1
V V7 1 0.5290 0.7401 0.2557 1
V V8 1 0.9599 0.7493 0.7489 1
V V9 1 0.9977 0.4833 0.4943 1
O O10 1 0.0001 0.1756 0.0690 1
O O11 1 0.2009 0.3724 0.6807 1
O O12 1 0.2806 0.1286 0.3347 1
O O13 1 0.3077 0.0676 0.8750 1
O O14 1 0.4992 0.8410 0.4155 1
O O15 1 0.5002 0.6763 0.0695 1
O O16 1 0.7025 0.8726 0.6804 1
O O17 1 0.7813 0.6287 0.3346 1
O O18 1 0.8064 0.5681 0.8749 1
O O19 1 0.9987 0.3411 0.4154 1
F F20 1 0.0010 0.6665 0.5784 1
F F21 1 0.2019 0.4228 0.1139 1
F F22 1 0.2081 0.9179 0.6361 1
F F23 1 0.2098 0.8720 0.1719 1
F F24 1 0.2936 0.5814 0.3750 1
F F25 1 0.2966 0.6277 0.8253 1
F F26 1 0.5010 0.1670 0.5789 1
F F27 1 0.5017 0.3274 0.9245 1
F F28 1 0.6992 0.9230 0.1122 1
F F29 1 0.7102 0.4174 0.6383 1
F F30 1 0.7103 0.3727 0.1710 1
F F31 1 0.7926 0.0820 0.3746 1
F F32 1 0.7975 0.1275 0.8252 1
F F33 1 0.9930 0.8283 0.9251 1
] | 0.912 | 0.10060672917815776 |
MP | MgSe | data_[Mg4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.0005]
_cell_length_b [6.0005]
_cell_length_c [6.0005]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [MgSe]
_chemical_formula_sum '[Mg4 Se4]'
_cell_volume [216.0553]
_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
Se Se1 4 0.2500 0.2500 0.7500 1
] | 2.548 | 0.2810810810810811 |
MP | Ba3P3BrO10 | data_[Ba12P12Br4O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
P 2.1900 1.0000 0.5500
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.3492]
_cell_length_b [11.4618]
_cell_length_c [14.2266]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Ba3P3BrO10]
_chemical_formula_sum '[Ba12 P12 Br4 O40]'
_cell_volume [1198.3805]
_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 0.1200 0.2426 0.4061 1
Ba Ba1 4 0.1220 0.5063 0.6796 1
Ba Ba2 4 0.1400 0.7537 0.3886 1
P P3 4 0.0835 0.0032 0.2506 1
P P4 4 0.1146 0.4806 0.9745 1
P P5 4 0.1855 0.0107 0.0409 1
Br Br6 4 0.0247 0.2357 0.7095 1
O O7 4 0.0270 0.3902 0.2586 1
O O8 4 0.0384 0.6107 0.2345 1
O O9 4 0.0784 0.1088 0.9955 1
O O10 4 0.1084 0.9654 0.5146 1
O O11 4 0.1310 0.8874 0.0152 1
O O12 4 0.1598 0.6010 0.0155 1
O O13 4 0.1669 0.4627 0.8723 1
O O14 4 0.1773 0.3794 0.0378 1
O O15 4 0.1897 0.0297 0.1514 1
O O16 4 0.2372 0.9950 0.3223 1
] | 5.053 | 0.5574186431329289 |
MP | SrCrBi12(Mo2O17)2 | data_[Sr2Cr2Bi24Mo8O68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cr 1.6600 1.4000 0.9400
Bi 2.0200 1.6000 1.0350
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [11.8799]
_cell_length_b [5.8792]
_cell_length_c [25.2478]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.8295]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [SrCrBi12(Mo2O17)2]
_chemical_formula_sum '[Sr2 Cr2 Bi24 Mo8 O68]'
_cell_volume [1725.9712]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.5000 0.0000 1
Cr Cr1 2 0.0000 0.0164 0.2500 1
Bi Bi2 4 0.1382 0.4937 0.6787 1
Bi Bi3 4 0.2306 0.4946 0.8407 1
Bi Bi4 4 0.2586 0.0176 0.1004 1
Bi Bi5 4 0.3410 0.0839 0.7546 1
Bi Bi6 4 0.4168 0.0126 0.4073 1
Bi Bi7 4 0.4595 0.4184 0.1744 1
Mo Mo8 4 0.0736 0.0084 0.4225 1
Mo Mo9 4 0.3318 0.4926 0.5124 1
O O10 4 0.0020 0.1486 0.8036 1
O O11 4 0.0068 0.2674 0.9204 1
O O12 4 0.0355 0.2153 0.1048 1
O O13 4 0.1178 0.1828 0.2591 1
O O14 4 0.1220 0.1030 0.4905 1
O O15 4 0.1968 0.0055 0.8909 1
O O16 4 0.2062 0.4150 0.0362 1
O O17 4 0.2425 0.4089 0.7575 1
O O18 4 0.2615 0.2317 0.6639 1
O O19 4 0.2724 0.2732 0.1667 1
O O20 4 0.3014 0.4475 0.4400 1
O O21 4 0.3626 0.2592 0.3409 1
O O22 4 0.3698 0.2478 0.8452 1
O O23 4 0.3874 0.2426 0.5506 1
O O24 4 0.4314 0.2801 0.0279 1
O O25 4 0.4395 0.0704 0.1340 1
O O26 2 0.5000 0.2337 0.2500 1
O O27 2 0.5000 0.2738 0.7500 1
] | 2.649 | 0.292222835079978 |
MP | AgHg2PO4 | data_[Ag4Hg8P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Hg 2.0000 1.5000 1.2450
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [8.8493]
_cell_length_b [9.4944]
_cell_length_c [6.2717]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [AgHg2PO4]
_chemical_formula_sum '[Ag4 Hg8 P4 O16]'
_cell_volume [526.9385]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.0288 0.3512 0.0000 1
Hg Hg1 8 0.2470 0.5321 0.2138 1
P P2 4 0.0438 0.7859 0.5000 1
O O3 8 0.0486 0.1973 0.2907 1
O O4 4 0.1162 0.6358 0.5000 1
O O5 4 0.1712 0.9021 0.5000 1
] | 1.189 | 0.1311638168781026 |
MP | Li7Mn2(CoO4)3 | data_[Li7Mn2Co3O12]
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 [5.1355]
_cell_length_b [5.8768]
_cell_length_c [7.6596]
_cell_angle_alpha [100.5644]
_cell_angle_beta [96.4977]
_cell_angle_gamma [107.3448]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li7Mn2(CoO4)3]
_chemical_formula_sum '[Li7 Mn2 Co3 O12]'
_cell_volume [213.4194]
_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 0.3314 0.3330 1
Li Li1 1 0.4948 0.7422 0.4941 1
Li Li2 1 0.4975 0.4168 0.1737 1
Li Li3 1 0.4992 0.5837 0.8331 1
Li Li4 1 0.5020 0.0831 0.8345 1
Li Li5 1 0.5021 0.2530 0.4940 1
Li Li6 1 0.5050 0.9239 0.1720 1
Mn Mn7 1 0.0018 0.1686 0.6640 1
Mn Mn8 1 0.9953 0.0018 0.0005 1
Co Co9 1 0.0002 0.6581 0.6585 1
Co Co10 1 0.0042 0.5011 0.0138 1
Co Co11 1 0.9977 0.8380 0.3341 1
O O12 1 0.2140 0.7943 0.9090 1
O O13 1 0.2249 0.2728 0.9134 1
O O14 1 0.2254 0.1014 0.2361 1
O O15 1 0.2295 0.9685 0.5847 1
O O16 1 0.2348 0.6251 0.2386 1
O O17 1 0.2357 0.4466 0.5958 1
O O18 1 0.7646 0.7208 0.0765 1
O O19 1 0.7702 0.0447 0.4337 1
O O20 1 0.7706 0.1972 0.0747 1
O O21 1 0.7708 0.5638 0.4249 1
O O22 1 0.7772 0.8932 0.7562 1
O O23 1 0.7822 0.3700 0.7512 1
] | 0.947 | 0.10446773303916161 |
MP | CeSe2 | data_[Ce12Se24]
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 [P23]
_cell_length_a [14.7752]
_cell_length_b [14.7752]
_cell_length_c [14.7752]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [195]
_chemical_formula_structural [CeSe2]
_chemical_formula_sum '[Ce12 Se24]'
_cell_volume [3225.5378]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 12 0.1652 0.3553 0.5807 1
Se Se1 12 0.1898 0.4199 0.7520 1
Se Se2 6 0.0000 0.3355 0.5000 1
Se Se3 6 0.2457 0.5000 0.5000 1
] | 0.836 | 0.09222283507997794 |
MP | LiMn(PO3)3 | data_[Li4Mn4P12O36]
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 [Pbcm]
_cell_length_a [5.1922]
_cell_length_b [12.1791]
_cell_length_c [11.8236]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [LiMn(PO3)3]
_chemical_formula_sum '[Li4 Mn4 P12 O36]'
_cell_volume [747.6831]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.0000 1
Mn Mn1 4 0.0206 0.0783 0.7500 1
P P2 8 0.4859 0.0710 0.1342 1
P P3 4 0.2344 0.2500 0.0000 1
O O4 8 0.0916 0.1991 0.5973 1
O O5 8 0.2442 0.5257 0.1259 1
O O6 8 0.2661 0.5102 0.6292 1
O O7 8 0.4530 0.1636 0.0430 1
O O8 4 0.4659 0.1410 0.2500 1
] | 4.66 | 0.5140650854936569 |
MP | Rb3FeO3 | data_[Rb12Fe4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.5232]
_cell_length_b [11.7646]
_cell_length_c [6.9357]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3489]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Rb3FeO3]
_chemical_formula_sum '[Rb12 Fe4 O12]'
_cell_volume [597.2741]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.1929 0.5000 1
Rb Rb1 4 0.0000 0.2612 0.0000 1
Rb Rb2 4 0.1268 0.5000 0.3463 1
Fe Fe3 4 0.1633 0.0000 0.1460 1
O O4 8 0.2155 0.3682 0.7355 1
O O5 4 0.0987 0.0000 0.8516 1
] | 0.492 | 0.05427468284611142 |
MP | NaCu4P2ClO9 | data_[Na4Cu16P8Cl4O36]
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
P 2.1900 1.0000 0.5500
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.4861]
_cell_length_b [6.4688]
_cell_length_c [16.7308]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3759]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaCu4P2ClO9]
_chemical_formula_sum '[Na4 Cu16 P8 Cl4 O36]'
_cell_volume [866.4155]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.3434 0.5011 0.8268 1
Cu Cu1 4 0.1049 0.7399 0.1644 1
Cu Cu2 4 0.3059 0.5032 0.3471 1
Cu Cu3 4 0.3283 0.7487 0.5552 1
Cu Cu4 2 0.0000 0.0000 0.0000 1
Cu Cu5 2 0.0000 0.0000 0.5000 1
P P6 4 0.0379 0.2466 0.6912 1
P P7 4 0.3816 0.2351 0.0162 1
Cl Cl8 4 0.4128 0.7199 0.2099 1
O O9 4 0.0197 0.0560 0.6327 1
O O10 4 0.0655 0.0570 0.1458 1
O O11 4 0.0947 0.7499 0.0467 1
O O12 4 0.1310 0.7278 0.2873 1
O O13 4 0.1768 0.2183 0.7777 1
O O14 4 0.2606 0.0514 0.0117 1
O O15 4 0.2944 0.0581 0.5168 1
O O16 4 0.4320 0.2198 0.9321 1
O O17 4 0.4538 0.7201 0.4085 1
] | 0.126 | 0.0138996138996139 |
MP | ErPS4 | data_[Er16P16S64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [10.7473]
_cell_length_b [10.7473]
_cell_length_c [19.0167]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [ErPS4]
_chemical_formula_sum '[Er16 P16 S64]'
_cell_volume [2196.5219]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 8 0.0000 0.0000 0.0000 1
Er Er1 8 0.0000 0.0000 0.2500 1
P P2 16 0.0380 0.2500 0.8750 1
S S3 32 0.0642 0.2457 0.4655 1
S S4 32 0.0863 0.1358 0.6282 1
] | 2.166 | 0.23894098179812465 |
MP | Li3SiBiO5 | data_[Li12Si4Bi4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Si 1.9000 1.1000 0.5400
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [5.5199]
_cell_length_b [16.5956]
_cell_length_c [5.2862]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Li3SiBiO5]
_chemical_formula_sum '[Li12 Si4 Bi4 O20]'
_cell_volume [484.2518]
_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 0.1626 0.9219 0.9975 1
Li Li1 4 0.1747 0.4843 0.0154 1
Li Li2 4 0.2022 0.3065 0.9823 1
Si Si3 4 0.1676 0.0940 0.0054 1
Bi Bi4 4 0.1814 0.6828 0.0346 1
O O5 4 0.0993 0.8921 0.6306 1
O O6 4 0.1451 0.0697 0.6991 1
O O7 4 0.1642 0.5275 0.6515 1
O O8 4 0.1839 0.6844 0.4752 1
O O9 4 0.2048 0.3112 0.6034 1
] | 3.241 | 0.3575289575289576 |
MP | Ba4NaB10Cl(O9F)2 | data_[Ba8Na2B20Cl2O36F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
B 2.0400 0.8500 0.4100
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8236]
_cell_length_b [11.5775]
_cell_length_c [13.2454]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.0553]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba4NaB10Cl(O9F)2]
_chemical_formula_sum '[Ba8 Na2 B20 Cl2 O36 F4]'
_cell_volume [914.6987]
_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 0.3023 0.5303 0.3038 1
Ba Ba1 4 0.3557 0.7042 0.0317 1
Na Na2 2 0.0000 0.0000 0.0000 1
B B3 4 0.0517 0.7013 0.6973 1
B B4 4 0.1637 0.2182 0.1975 1
B B5 4 0.2184 0.2272 0.0241 1
B B6 4 0.2565 0.5093 0.7572 1
B B7 4 0.4805 0.6918 0.7895 1
Cl Cl8 2 0.0000 0.0000 0.5000 1
O O9 4 0.0365 0.7493 0.7959 1
O O10 4 0.0564 0.5683 0.6997 1
O O11 4 0.0800 0.2001 0.0690 1
O O12 4 0.1544 0.2308 0.9095 1
O O13 4 0.2622 0.7412 0.7018 1
O O14 4 0.2725 0.1082 0.2613 1
O O15 4 0.3471 0.1967 0.7464 1
O O16 4 0.4460 0.2438 0.0997 1
O O17 4 0.4568 0.5680 0.8121 1
F F18 4 0.3382 0.5601 0.5218 1
] | 5.286 | 0.5831218974076117 |
MP | LiCoSiO4 | data_[Li4Co4Si4O16]
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
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 [4.8609]
_cell_length_b [8.9114]
_cell_length_c [7.8491]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.5199]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiCoSiO4]
_chemical_formula_sum '[Li4 Co4 Si4 O16]'
_cell_volume [273.2433]
_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 0.2905 0.6629 0.2598 1
Co Co1 2 0.0000 0.0000 0.0000 1
Co Co2 2 0.5000 0.0000 0.5000 1
Si Si3 4 0.2069 0.1783 0.7395 1
O O4 4 0.1389 0.1365 0.2402 1
O O5 4 0.1540 0.6149 0.9706 1
O O6 4 0.2696 0.1161 0.9572 1
O O7 4 0.4651 0.6297 0.7578 1
] | 0.965 | 0.10645339216767788 |
MP | Na2ZrF6 | data_[Na8Zr4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zr 1.3300 1.5500 0.8600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.6568]
_cell_length_b [5.5008]
_cell_length_c [16.3656]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.9706]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2ZrF6]
_chemical_formula_sum '[Na8 Zr4 F24]'
_cell_volume [506.4897]
_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 0.2437 0.0376 0.2472 1
Na Na1 4 0.3266 0.5018 0.4080 1
Zr Zr2 4 0.1760 0.5517 0.0989 1
F F3 4 0.0194 0.2104 0.8351 1
F F4 4 0.0580 0.6807 0.8501 1
F F5 4 0.1304 0.1714 0.4884 1
F F6 4 0.3458 0.7246 0.5246 1
F F7 4 0.3978 0.2293 0.6355 1
F F8 4 0.4302 0.7183 0.1831 1
] | 6.257 | 0.6902371759514616 |
MP | LiV3O8 | data_[Li2V6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [6.9699]
_cell_length_b [3.6231]
_cell_length_c [12.4728]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.9278]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [LiV3O8]
_chemical_formula_sum '[Li2 V6 O16]'
_cell_volume [304.3398]
_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 0.3548 0.5000 0.6983 1
Li Li1 1 0.5425 0.5000 0.9595 1
V V2 1 0.1396 0.5000 0.9272 1
V V3 1 0.2596 0.5000 0.1997 1
V V4 1 0.3157 0.5000 0.4522 1
V V5 1 0.6938 0.0000 0.5372 1
V V6 1 0.7631 0.0000 0.7974 1
V V7 1 0.8772 0.0000 0.0776 1
O O8 1 0.0562 0.0000 0.9217 1
O O9 1 0.1421 0.5000 0.3212 1
O O10 1 0.1792 0.0000 0.1700 1
O O11 1 0.1904 0.5000 0.5466 1
O O12 1 0.2771 0.5000 0.8358 1
O O13 1 0.3292 0.5000 0.0488 1
O O14 1 0.4057 0.0000 0.4510 1
O O15 1 0.4876 0.5000 0.2725 1
O O16 1 0.5224 0.0000 0.7287 1
O O17 1 0.6047 0.5000 0.5443 1
O O18 1 0.6812 0.0000 0.9485 1
O O19 1 0.7533 0.0000 0.1696 1
O O20 1 0.8270 0.0000 0.4508 1
O O21 1 0.8303 0.5000 0.8280 1
O O22 1 0.8669 0.0000 0.6762 1
O O23 1 0.9523 0.5000 0.0650 1
] | 1.908 | 0.21047986762272478 |
MP | HfPbO3 | data_[Hf1Pb1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.1555]
_cell_length_b [4.1555]
_cell_length_c [4.1555]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [HfPbO3]
_chemical_formula_sum '[Hf1 Pb1 O3]'
_cell_volume [71.7569]
_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
[
Hf Hf0 1 0.5000 0.5000 0.5000 1
Pb Pb1 1 0.0000 0.0000 0.0000 1
O O2 3 0.0000 0.5000 0.5000 1
] | 2.415 | 0.26640926640926643 |
MP | Bi2SeO2 | data_[Bi4Se2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.9280]
_cell_length_b [3.9280]
_cell_length_c [12.3994]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Bi2SeO2]
_chemical_formula_sum '[Bi4 Se2 O4]'
_cell_volume [191.3169]
_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 0.0000 0.0000 0.3528 1
Se Se1 2 0.0000 0.0000 0.0000 1
O O2 4 0.0000 0.5000 0.2500 1
] | 0.369 | 0.040706012134583566 |
MP | Ti2C2O9 | data_[Ti16C16O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [15.6521]
_cell_length_b [11.0491]
_cell_length_c [9.7993]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Ti2C2O9]
_chemical_formula_sum '[Ti16 C16 O72]'
_cell_volume [1694.6939]
_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
[
Ti Ti0 16 0.1825 0.3583 0.4030 1
C C1 8 0.0000 0.1119 0.8306 1
C C2 8 0.0000 0.1824 0.9670 1
O O3 16 0.0725 0.2060 0.0172 1
O O4 16 0.0727 0.0853 0.7833 1
O O5 16 0.1488 0.1979 0.3108 1
O O6 8 0.1849 0.0000 0.0000 1
O O7 8 0.2500 0.1207 0.7500 1
O O8 8 0.2500 0.2500 0.0000 1
] | 0.008 | 0.000882515168229454 |
MP | KGd(PO3)4 | data_[K2Gd2P8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Gd 1.2000 1.8000 1.0750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.3586]
_cell_length_b [8.5262]
_cell_length_c [7.9977]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5508]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [KGd(PO3)4]
_chemical_formula_sum '[K2 Gd2 P8 O24]'
_cell_volume [501.6005]
_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 0.2680 0.4383 0.7208 1
Gd Gd1 2 0.2372 0.7505 0.2413 1
P P2 2 0.0040 0.9034 0.6163 1
P P3 2 0.0976 0.1741 0.1029 1
P P4 2 0.3850 0.0013 0.5973 1
P P5 2 0.4356 0.3763 0.0983 1
O O6 2 0.0132 0.7941 0.7798 1
O O7 2 0.0266 0.2058 0.9280 1
O O8 2 0.0327 0.8056 0.4629 1
O O9 2 0.0861 0.0123 0.1741 1
O O10 2 0.1621 0.5057 0.3850 1
O O11 2 0.1770 0.0148 0.6537 1
O O12 2 0.3079 0.2245 0.1198 1
O O13 2 0.3239 0.5222 0.0748 1
O O14 2 0.3914 0.9415 0.4215 1
O O15 2 0.4321 0.8427 0.0370 1
O O16 2 0.4608 0.8645 0.7217 1
O O17 2 0.4746 0.1541 0.6410 1
] | 3.234 | 0.3567567567567568 |
MP | Ba5Na2Ru3O14 | data_[Ba10Na4Ru6O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.9137]
_cell_length_b [24.7410]
_cell_length_c [5.9778]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.3602]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Ba5Na2Ru3O14]
_chemical_formula_sum '[Ba10 Na4 Ru6 O28]'
_cell_volume [762.2778]
_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 0.0058 0.3355 0.0234 1
Ba Ba1 2 0.0142 0.1650 0.0235 1
Ba Ba2 2 0.3197 0.9412 0.6424 1
Ba Ba3 2 0.3258 0.5568 0.6283 1
Ba Ba4 2 0.3427 0.2505 0.6863 1
Na Na5 2 0.3224 0.0989 0.6813 1
Na Na6 2 0.3455 0.4026 0.6817 1
Ru Ru7 2 0.0038 0.9979 0.0121 1
Ru Ru8 2 0.3250 0.6933 0.6472 1
Ru Ru9 2 0.3263 0.8060 0.6482 1
O O10 2 0.0107 0.6539 0.4910 1
O O11 2 0.0139 0.8480 0.4925 1
O O12 2 0.0715 0.0580 0.8742 1
O O13 2 0.1728 0.7502 0.8001 1
O O14 2 0.1753 0.7500 0.3474 1
O O15 2 0.1793 0.4647 0.3300 1
O O16 2 0.1817 0.0330 0.3540 1
O O17 2 0.2389 0.9430 0.1272 1
O O18 2 0.2872 0.4891 0.9546 1
O O19 2 0.3708 0.2492 0.2010 1
O O20 2 0.4703 0.6505 0.9543 1
O O21 2 0.4800 0.6522 0.4869 1
O O22 2 0.4850 0.8461 0.4923 1
O O23 2 0.4885 0.8473 0.9593 1
] | 0.144 | 0.01588527302813017 |
MP | LiVP4(H2O7)2 | data_[Li2V2P8H8O28]
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
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1672]
_cell_length_b [9.8808]
_cell_length_c [10.2695]
_cell_angle_alpha [84.2755]
_cell_angle_beta [80.9161]
_cell_angle_gamma [83.0754]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiVP4(H2O7)2]
_chemical_formula_sum '[Li2 V2 P8 H8 O28]'
_cell_volume [512.2189]
_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 0.2413 0.2482 0.7550 1
V V1 1 0.0000 0.0000 0.0000 1
V V2 1 0.5000 0.5000 0.5000 1
P P3 2 0.0653 0.4549 0.2735 1
P P4 2 0.1827 0.8151 0.4220 1
P P5 2 0.3169 0.6843 0.0775 1
P P6 2 0.4343 0.0443 0.2263 1
H H7 2 0.1194 0.1951 0.1675 1
H H8 2 0.2054 0.6342 0.8901 1
H H9 2 0.2959 0.8669 0.6084 1
H H10 2 0.3806 0.3044 0.3323 1
O O11 2 0.0240 0.3411 0.1935 1
O O12 2 0.0720 0.1878 0.6257 1
O O13 2 0.1261 0.8164 0.0742 1
O O14 2 0.1289 0.5870 0.1801 1
O O15 2 0.1392 0.8779 0.5584 1
O O16 2 0.1673 0.4936 0.6285 1
O O17 2 0.1864 0.0937 0.1497 1
O O18 2 0.3136 0.4058 0.3498 1
O O19 2 0.3328 0.0067 0.8722 1
O O20 2 0.3618 0.6230 0.9405 1
O O21 2 0.3707 0.6825 0.4262 1
O O22 2 0.3709 0.9118 0.3186 1
O O23 2 0.4292 0.3121 0.8745 1
O O24 2 0.4754 0.1579 0.3066 1
] | 0.171 | 0.01886376172090458 |
MP | Mn3CrO8 | data_[Mn6Cr2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [P6_3mc]
_cell_length_a [5.7681]
_cell_length_b [5.7681]
_cell_length_c [8.8997]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Mn3CrO8]
_chemical_formula_sum '[Mn6 Cr2 O16]'
_cell_volume [256.4295]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 6 0.1679 0.3358 0.2109 1
Cr Cr1 2 0.3333 0.6667 0.4905 1
O O2 6 0.0415 0.5207 0.3384 1
O O3 6 0.1682 0.3365 0.6007 1
O O4 2 0.0000 0.0000 0.3172 1
O O5 2 0.3333 0.6667 0.1003 1
] | 0.574 | 0.06332046332046332 |
MP | KH3SO6 | data_[K8H24S8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
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 [C2/c]
_cell_length_a [18.4844]
_cell_length_b [7.7496]
_cell_length_c [7.5657]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0679]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KH3SO6]
_chemical_formula_sum '[K8 H24 S8 O48]'
_cell_volume [1083.5745]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.1806 0.3786 0.3769 1
H H1 8 0.0425 0.3244 0.0432 1
H H2 8 0.0457 0.1313 0.3773 1
H H3 8 0.0498 0.1893 0.5737 1
S S4 8 0.1526 0.1400 0.8549 1
O O5 8 0.0397 0.2334 0.4534 1
O O6 8 0.0809 0.0872 0.7887 1
O O7 8 0.0927 0.3786 0.0381 1
O O8 8 0.1394 0.2257 0.0544 1
O O9 8 0.1854 0.2748 0.7479 1
O O10 8 0.2007 0.0002 0.4078 1
] | 4.585 | 0.5057915057915058 |
MP | Na2Al2B2O7 | data_[Na8Al8B8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [4.8888]
_cell_length_b [8.4124]
_cell_length_c [15.5749]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0866]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Na2Al2B2O7]
_chemical_formula_sum '[Na8 Al8 B8 O28]'
_cell_volume [640.5373]
_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 0.0058 0.0017 0.2500 1
Na Na1 4 0.4986 0.4996 0.5000 1
Al Al2 4 0.4917 0.1693 0.6389 1
Al Al3 4 0.4930 0.1700 0.8611 1
B B4 4 0.4974 0.1662 0.3959 1
B B5 4 0.4978 0.1661 0.1041 1
O O6 4 0.1222 0.4815 0.6077 1
O O7 4 0.1563 0.1983 0.5988 1
O O8 4 0.2155 0.1772 0.1059 1
O O9 4 0.2790 0.3224 0.9012 1
O O10 4 0.3391 0.3025 0.3919 1
O O11 4 0.3733 0.0186 0.3946 1
O O12 4 0.4683 0.1777 0.7500 1
] | 4.341 | 0.4788747931605075 |
Subsets and Splits