Database
stringclasses 1
value | Reduced Formula
stringlengths 1
25
| CIF
stringlengths 762
8.74k
| Bandgap (eV)
stringlengths 3
6
| Energy Above Hull (eV)
stringlengths 3
5
| norm_Bandgap (eV)
stringlengths 3
6
| norm_Energy Above Hull (eV)
stringlengths 3
6
|
|---|---|---|---|---|---|---|
MP | Cs4Li2(Si2O5)3 | data_[Cs16Li8Si24O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Li 0.9800 1.4500 0.9000
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.1179]
_cell_length_b [8.6383]
_cell_length_c [19.2636]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1896]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Cs4Li2(Si2O5)3]
_chemical_formula_sum '[Cs16 Li8 Si24 O60]'
_cell_volume [1850.0581]
_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 2 0.0327 0.7500 0.5185 1
Cs Cs1 2 0.0430 0.2500 0.0191 1
Cs Cs2 2 0.2041 0.2500 0.2673 1
Cs Cs3 2 0.2224 0.7500 0.7725 1
Cs Cs4 2 0.2781 0.7500 0.2794 1
Cs Cs5 2 0.2948 0.2500 0.7766 1
Cs Cs6 2 0.4551 0.7500 0.4859 1
Cs Cs7 2 0.4796 0.2500 0.9925 1
Li Li8 4 0.2376 0.0184 0.4212 1
Li Li9 4 0.2603 0.5124 0.9280 1
Si Si10 4 0.0052 0.0601 0.8347 1
Si Si11 4 0.0170 0.0599 0.6711 1
Si Si12 4 0.2501 0.5606 0.0961 1
Si Si13 4 0.2561 0.0613 0.5881 1
Si Si14 4 0.4850 0.0640 0.1702 1
Si Si15 4 0.4948 0.5655 0.6648 1
O O16 4 0.0104 0.5019 0.7529 1
O O17 4 0.0895 0.0091 0.3744 1
O O18 4 0.1146 0.5052 0.8791 1
O O19 4 0.1270 0.0005 0.1367 1
O O20 4 0.1533 0.0056 0.6458 1
O O21 4 0.2464 0.5265 0.5159 1
O O22 4 0.2690 0.0226 0.0236 1
O O23 4 0.3589 0.5311 0.1540 1
O O24 4 0.3770 0.0256 0.3668 1
O O25 4 0.3869 0.0366 0.6277 1
O O26 4 0.4058 0.5191 0.8788 1
O O27 4 0.4833 0.5178 0.7481 1
O O28 2 0.0005 0.2500 0.8314 1
O O29 2 0.0167 0.2500 0.6747 1
O O30 2 0.2377 0.7500 0.0889 1
O O31 2 0.2411 0.2500 0.5789 1
O O32 2 0.4478 0.2500 0.1693 1
O O33 2 0.4540 0.7500 0.6582 1
] | 4.59 | 0.0 | 0.6518 | 0.0 |
MP | Rb2Sn2H3N | data_[Rb16Sn16H24N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.5519]
_cell_length_b [9.7064]
_cell_length_c [13.4346]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9710]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb2Sn2H3N]
_chemical_formula_sum '[Rb16 Sn16 H24 N8]'
_cell_volume [1690.2272]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0924 0.2200 0.4356 1
Rb Rb1 4 0.1332 0.7210 0.4215 1
Rb Rb2 4 0.4268 0.0494 0.6807 1
Rb Rb3 4 0.4639 0.7022 0.5119 1
Sn Sn4 4 0.1164 0.5030 0.6902 1
Sn Sn5 4 0.2837 0.7129 0.7124 1
Sn Sn6 4 0.3097 0.0157 0.3678 1
Sn Sn7 4 0.3131 0.0790 0.1512 1
H H8 4 0.0388 0.0537 0.6883 1
H H9 4 0.1249 0.1633 0.6708 1
H H10 4 0.1295 0.5006 0.1399 1
H H11 4 0.2940 0.5167 0.3306 1
H H12 4 0.3020 0.1545 0.8305 1
H H13 4 0.3140 0.0720 0.9406 1
N N14 4 0.0800 0.0804 0.6374 1
N N15 4 0.3325 0.0668 0.8712 1
] | 1.157 | 0.0 | 0.3421 | 0.0 |
MP | CsK2AuF6 | data_[Cs4K8Au4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
K 0.8200 2.2000 1.5200
Au 2.5400 1.3500 1.0700
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.7407]
_cell_length_b [9.7407]
_cell_length_c [9.7407]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CsK2AuF6]
_chemical_formula_sum '[Cs4 K8 Au4 F24]'
_cell_volume [924.1994]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.0000 0.5000 1
K K1 8 0.2500 0.2500 0.2500 1
Au Au2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2211 1
] | 0.696 | 0.192 | 0.2534 | 0.1514 |
MP | Li2VFeP2(HO5)2 | data_[Li2V1Fe1P2H2O10]
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
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1758]
_cell_length_b [5.4220]
_cell_length_c [7.3920]
_cell_angle_alpha [106.1974]
_cell_angle_beta [108.5717]
_cell_angle_gamma [97.8334]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2VFeP2(HO5)2]
_chemical_formula_sum '[Li2 V1 Fe1 P2 H2 O10]'
_cell_volume [182.9673]
_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 0.2547 0.6049 0.1756 1
V V1 1 0.0000 0.0000 0.0000 1
Fe Fe2 1 0.0000 0.0000 0.5000 1
P P3 2 0.3238 0.6387 0.7679 1
H H4 2 0.3601 0.0596 0.3408 1
O O5 2 0.1147 0.6614 0.8819 1
O O6 2 0.1623 0.9528 0.2771 1
O O7 2 0.2735 0.7964 0.6202 1
O O8 2 0.3035 0.3433 0.6594 1
O O9 2 0.3709 0.2542 0.0727 1
] | 1.886 | 0.01 | 0.4423 | 0.0152 |
MP | Ba2Ti9O20 | data_[Ba8Ti36O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.5487]
_cell_length_b [14.2885]
_cell_length_c [14.5151]
_cell_angle_alpha [89.8925]
_cell_angle_beta [79.5630]
_cell_angle_gamma [84.5823]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ba2Ti9O20]
_chemical_formula_sum '[Ba8 Ti36 O80]'
_cell_volume [1532.6309]
_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 2 0.2385 0.4399 0.0761 1
Ba Ba1 2 0.2509 0.9384 0.9775 1
Ba Ba2 2 0.4903 0.2485 0.2735 1
Ba Ba3 2 0.4937 0.7504 0.3719 1
Ti Ti4 2 0.0160 0.3424 0.2878 1
Ti Ti5 2 0.0360 0.8487 0.1892 1
Ti Ti6 2 0.0383 0.8446 0.3946 1
Ti Ti7 2 0.0436 0.3468 0.6953 1
Ti Ti8 2 0.0450 0.8443 0.5999 1
Ti Ti9 2 0.0480 0.8364 0.8101 1
Ti Ti10 2 0.0504 0.3376 0.4914 1
Ti Ti11 2 0.0553 0.3331 0.9032 1
Ti Ti12 2 0.3013 0.6712 0.9499 1
Ti Ti13 2 0.3020 0.1808 0.0705 1
Ti Ti14 2 0.3101 0.4981 0.3540 1
Ti Ti15 2 0.3163 0.0123 0.2469 1
Ti Ti16 2 0.3171 0.0012 0.6804 1
Ti Ti17 2 0.3203 0.0078 0.4664 1
Ti Ti18 2 0.3213 0.5103 0.5658 1
Ti Ti19 2 0.3220 0.4989 0.7833 1
Ti Ti20 2 0.3317 0.6681 0.1630 1
Ti Ti21 2 0.3362 0.1625 0.8633 1
O O22 2 0.0898 0.1006 0.0908 1
O O23 2 0.0901 0.6060 0.9935 1
O O24 2 0.0967 0.6033 0.1897 1
O O25 2 0.0968 0.5908 0.3868 1
O O26 2 0.0973 0.0927 0.2916 1
O O27 2 0.1032 0.0928 0.4889 1
O O28 2 0.1052 0.5931 0.5896 1
O O29 2 0.1059 0.5785 0.7806 1
O O30 2 0.1064 0.0918 0.6889 1
O O31 2 0.1134 0.0934 0.8829 1
O O32 2 0.1399 0.7595 0.2864 1
O O33 2 0.1400 0.7637 0.4851 1
O O34 2 0.1407 0.2569 0.1809 1
O O35 2 0.1413 0.2620 0.3864 1
O O36 2 0.1481 0.7587 0.6850 1
O O37 2 0.1495 0.2646 0.5858 1
O O38 2 0.1588 0.2507 0.7882 1
O O39 2 0.1671 0.7538 0.0921 1
O O40 2 0.2000 0.2522 0.9700 1
O O41 2 0.2001 0.7638 0.8785 1
O O42 2 0.2199 0.9269 0.1777 1
O O43 2 0.2220 0.4224 0.8764 1
O O44 2 0.2295 0.9208 0.3798 1
O O45 2 0.2298 0.4121 0.2812 1
O O46 2 0.2305 0.4265 0.4760 1
O O47 2 0.2343 0.9248 0.5762 1
O O48 2 0.2379 0.9157 0.7681 1
O O49 2 0.2450 0.4180 0.6762 1
O O50 2 0.4098 0.0927 0.1574 1
O O51 2 0.4125 0.5850 0.8582 1
O O52 2 0.4176 0.6068 0.0535 1
O O53 2 0.4220 0.1032 0.9626 1
O O54 2 0.4239 0.5772 0.2530 1
O O55 2 0.4280 0.5703 0.4575 1
O O56 2 0.4300 0.0675 0.3519 1
O O57 2 0.4315 0.0689 0.5569 1
O O58 2 0.4399 0.0746 0.7586 1
O O59 2 0.4403 0.5653 0.6600 1
O O60 2 0.4811 0.2585 0.0714 1
O O61 2 0.4917 0.7534 0.1799 1
] | 2.74 | 0.007 | 0.5269 | 0.0115 |
MP | ZnSb3XeF23 | data_[Zn4Sb12Xe4F92]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Sb 2.0500 1.4500 0.8300
Xe 2.6000 2.16 0.6200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.0715]
_cell_length_b [10.8596]
_cell_length_c [19.1881]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.0917]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnSb3XeF23]
_chemical_formula_sum '[Zn4 Sb12 Xe4 F92]'
_cell_volume [1887.6802]
_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 2 0.0000 0.0000 0.5000 1
Zn Zn1 2 0.5000 0.0000 0.0000 1
Sb Sb2 4 0.1930 0.7050 0.4885 1
Sb Sb3 4 0.2725 0.0049 0.7465 1
Sb Sb4 4 0.2871 0.2084 0.4944 1
Xe Xe5 4 0.2972 0.5528 0.7537 1
F F6 4 0.0506 0.6680 0.9724 1
F F7 4 0.0555 0.5796 0.4621 1
F F8 4 0.0857 0.5293 0.2237 1
F F9 4 0.1091 0.6396 0.6778 1
F F10 4 0.1235 0.7162 0.3725 1
F F11 4 0.1343 0.0889 0.4725 1
F F12 4 0.1662 0.0635 0.2571 1
F F13 4 0.1709 0.2386 0.8794 1
F F14 4 0.1869 0.5179 0.1245 1
F F15 4 0.1988 0.1735 0.0238 1
F F16 4 0.2342 0.1756 0.7292 1
F F17 4 0.2512 0.0519 0.1585 1
F F18 4 0.2665 0.6920 0.6067 1
F F19 4 0.3039 0.6231 0.8501 1
F F20 4 0.3238 0.6664 0.2648 1
F F21 4 0.3332 0.6692 0.0186 1
F F22 4 0.3395 0.5802 0.5074 1
F F23 4 0.3575 0.0224 0.8683 1
F F24 4 0.3775 0.0875 0.4681 1
F F25 4 0.4102 0.1579 0.6121 1
F F26 4 0.4416 0.1706 0.0196 1
F F27 4 0.4451 0.0700 0.3302 1
F F28 4 0.4631 0.0352 0.7692 1
] | 1.66 | 0.0 | 0.4148 | 0.0 |
MP | Li6Mn(OF2)2 | data_[Li24Mn4O8F16]
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 [C2/c]
_cell_length_a [7.0722]
_cell_length_b [8.4184]
_cell_length_c [11.0477]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4112]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li6Mn(OF2)2]
_chemical_formula_sum '[Li24 Mn4 O8 F16]'
_cell_volume [624.0761]
_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 0.0128 0.3444 0.4926 1
Li Li1 8 0.1614 0.1581 0.3132 1
Li Li2 8 0.1887 0.2135 0.8338 1
Mn Mn3 4 0.0000 0.0000 0.0000 1
O O4 8 0.0646 0.1734 0.1295 1
F F5 8 0.0804 0.2233 0.6502 1
F F6 8 0.2071 0.4878 0.0666 1
] | 2.717 | 0.114 | 0.5249 | 0.1026 |
MP | SeO2 | data_[Se8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [5.2185]
_cell_length_b [4.6849]
_cell_length_c [16.0469]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [SeO2]
_chemical_formula_sum '[Se8 O16]'
_cell_volume [392.3090]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Se Se0 2 0.0000 0.1104 0.8129 1
Se Se1 2 0.0000 0.3383 0.0640 1
Se Se2 2 0.5000 0.0265 0.5013 1
Se Se3 2 0.5000 0.4862 0.7518 1
O O4 4 0.2500 0.3823 0.8267 1
O O5 4 0.2507 0.0663 0.0780 1
O O6 2 0.0000 0.0102 0.4092 1
O O7 2 0.0000 0.4632 0.1598 1
O O8 2 0.5000 0.1702 0.2723 1
O O9 2 0.5000 0.3736 0.5159 1
] | 3.442 | 0.009 | 0.5811 | 0.014 |
MP | LiTi(SiO3)2 | data_[Li8Ti8Si16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.2279]
_cell_length_b [18.6090]
_cell_length_c [8.7356]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [LiTi(SiO3)2]
_chemical_formula_sum '[Li8 Ti8 Si16 O48]'
_cell_volume [849.8500]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1336 0.6223 0.9834 1
Ti Ti1 8 0.1278 0.6246 0.3399 1
Si Si2 8 0.0486 0.2251 0.8431 1
Si Si3 8 0.2077 0.5282 0.6615 1
O O4 8 0.0385 0.1861 0.3402 1
O O5 8 0.0398 0.1889 0.0107 1
O O6 8 0.0896 0.0535 0.7977 1
O O7 8 0.1784 0.6957 0.7710 1
O O8 8 0.2032 0.0669 0.5047 1
O O9 8 0.2082 0.0609 0.1629 1
] | 0.166 | 0.039 | 0.0943 | 0.0447 |
MP | CeFeO3 | data_[Ce4Fe4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.7839]
_cell_length_b [7.7773]
_cell_length_c [5.4670]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CeFeO3]
_chemical_formula_sum '[Ce4 Fe4 O12]'
_cell_volume [245.9248]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.0837 0.2500 0.5247 1
Fe Fe1 4 0.0000 0.0000 0.0000 1
O O2 8 0.1811 0.5681 0.3180 1
O O3 4 0.0470 0.7500 0.8641 1
] | 0.675 | 0.08 | 0.2486 | 0.0783 |
MP | NaMgP3(H4O5)2 | data_[Na8Mg8P24H64O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.1487]
_cell_length_b [14.9640]
_cell_length_c [14.8431]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [NaMgP3(H4O5)2]
_chemical_formula_sum '[Na8 Mg8 P24 H64 O80]'
_cell_volume [2032.0428]
_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 0.0628 0.6586 0.4338 1
Mg Mg1 8 0.0523 0.1597 0.4538 1
P P2 8 0.0339 0.0315 0.2616 1
P P3 8 0.2257 0.5299 0.9919 1
P P4 8 0.2380 0.7240 0.6192 1
H H5 8 0.0184 0.5778 0.8595 1
H H6 8 0.0849 0.0335 0.8985 1
H H7 8 0.1529 0.6634 0.1966 1
H H8 8 0.1882 0.0306 0.2626 1
H H9 8 0.1987 0.1984 0.8989 1
H H10 8 0.2127 0.2333 0.3171 1
H H11 8 0.2284 0.6401 0.6614 1
H H12 8 0.2451 0.0413 0.0842 1
O O13 8 0.0139 0.0652 0.7040 1
O O14 8 0.0158 0.6045 0.1728 1
O O15 8 0.0211 0.5412 0.3343 1
O O16 8 0.0903 0.5845 0.9685 1
O O17 8 0.1005 0.7404 0.5644 1
O O18 8 0.1171 0.2288 0.5696 1
O O19 8 0.1339 0.0748 0.9450 1
O O20 8 0.2119 0.2383 0.3836 1
O O21 8 0.2209 0.0687 0.4687 1
O O22 8 0.2410 0.7060 0.2014 1
] | 6.442 | 0.0 | 0.7371 | 0.0 |
MP | SnTe(PbS)4 | data_[Sn3Te3Pb12S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Te 2.1000 1.4000 1.2933
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.3158]
_cell_length_b [4.3158]
_cell_length_c [52.2167]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [SnTe(PbS)4]
_chemical_formula_sum '[Sn3 Te3 Pb12 S12]'
_cell_volume [842.3099]
_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
[
Sn Sn0 3 0.0000 0.0000 0.5949 1
Te Te1 3 0.0000 0.0000 0.2981 1
Pb Pb2 3 0.0000 0.0000 0.0040 1
Pb Pb3 3 0.0000 0.0000 0.1988 1
Pb Pb4 3 0.0000 0.0000 0.4017 1
Pb Pb5 3 0.0000 0.0000 0.8001 1
S S6 3 0.0000 0.0000 0.1007 1
S S7 3 0.0000 0.0000 0.5002 1
S S8 3 0.0000 0.0000 0.7022 1
S S9 3 0.0000 0.0000 0.8995 1
] | 0.519 | 0.02 | 0.2101 | 0.0264 |
MP | Mn2TeO6 | data_[Mn4Te2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [4.8082]
_cell_length_b [4.8082]
_cell_length_c [8.9699]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Mn2TeO6]
_chemical_formula_sum '[Mn4 Te2 O12]'
_cell_volume [207.3745]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.0000 0.1652 1
Te Te1 2 0.0000 0.0000 0.5000 1
O O2 8 0.1843 0.1843 0.3352 1
O O3 4 0.1995 0.1995 0.0000 1
] | 0.594 | 0.0 | 0.2293 | 0.0 |
MP | HC | data_[H2C2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [2.5403]
_cell_length_b [2.5403]
_cell_length_c [5.4899]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [HC]
_chemical_formula_sum '[H2 C2]'
_cell_volume [30.6797]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.3333 0.6667 0.7442 1
C C1 2 0.3333 0.6667 0.5418 1
] | 3.092 | 0.063 | 0.5554 | 0.0651 |
MP | ScBiO3 | data_[Sc6Bi6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [5.7831]
_cell_length_b [5.7831]
_cell_length_c [14.6601]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [ScBiO3]
_chemical_formula_sum '[Sc6 Bi6 O18]'
_cell_volume [424.6096]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 6 0.0000 0.0000 0.2205 1
Bi Bi1 6 0.0000 0.0000 0.0058 1
O O2 18 0.0947 0.3566 0.7840 1
] | 3.083 | 0.021 | 0.5547 | 0.0275 |
MP | Li21(CoO4)4 | data_[Li42Co8O32]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [9.0891]
_cell_length_b [9.3742]
_cell_length_c [9.4318]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1937]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Li21(CoO4)4]
_chemical_formula_sum '[Li42 Co8 O32]'
_cell_volume [803.6175]
_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 0.1119 0.1141 0.3641 1
Li Li1 2 0.1173 0.1088 0.6351 1
Li Li2 2 0.1207 0.3582 0.1599 1
Li Li3 2 0.1526 0.3721 0.6018 1
Li Li4 2 0.3274 0.1369 0.1149 1
Li Li5 2 0.3443 0.3819 0.3926 1
Li Li6 2 0.3516 0.1456 0.8777 1
Li Li7 2 0.3669 0.4086 0.1198 1
Li Li8 2 0.3875 0.1330 0.6390 1
Li Li9 2 0.3957 0.3806 0.8526 1
Li Li10 2 0.6060 0.1140 0.1490 1
Li Li11 2 0.6136 0.3549 0.1150 1
Li Li12 2 0.6196 0.3670 0.3616 1
Li Li13 2 0.6289 0.1031 0.8796 1
Li Li14 2 0.6626 0.1293 0.6132 1
Li Li15 2 0.6684 0.3688 0.8747 1
Li Li16 2 0.8387 0.1351 0.3951 1
Li Li17 2 0.8651 0.3714 0.1075 1
Li Li18 2 0.8803 0.3720 0.6373 1
Li Li19 2 0.8839 0.3950 0.3741 1
Li Li20 2 0.8988 0.1350 0.8479 1
Co Co21 2 0.1114 0.3805 0.8785 1
Co Co22 2 0.3935 0.1188 0.3754 1
Co Co23 2 0.6024 0.3815 0.6211 1
Co Co24 2 0.8892 0.1033 0.1243 1
O O25 2 0.0099 0.4892 0.0116 1
O O26 2 0.0260 0.2665 0.7439 1
O O27 2 0.2419 0.4957 0.7578 1
O O28 2 0.2554 0.2851 0.9956 1
O O29 2 0.2587 0.2185 0.4943 1
O O30 2 0.2702 0.0026 0.2574 1
O O31 2 0.4724 0.2520 0.2463 1
O O32 2 0.4830 0.0051 0.0051 1
O O33 2 0.5089 0.4898 0.9848 1
O O34 2 0.5211 0.2402 0.7573 1
O O35 2 0.7386 0.4864 0.2335 1
O O36 2 0.7460 0.2796 0.5009 1
O O37 2 0.7465 0.2229 0.0134 1
O O38 2 0.7551 0.0005 0.2467 1
O O39 2 0.9707 0.2367 0.2467 1
O O40 2 0.9798 0.0077 0.4955 1
] | 0.618 | 0.044 | 0.2351 | 0.0492 |
MP | SiS2 | data_[Si4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [6.2143]
_cell_length_b [10.9268]
_cell_length_c [5.5852]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [SiS2]
_chemical_formula_sum '[Si4 S8]'
_cell_volume [379.2420]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 4 0.0000 0.0000 0.2500 1
S S1 8 0.1856 0.1055 0.5000 1
] | 3.107 | 0.0 | 0.5566 | 0.0 |
MP | La2AgAs3 | data_[La2Ag1As3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ag 1.9300 1.6000 1.0867
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [10.6091]
_cell_length_b [10.6091]
_cell_length_c [43.9330]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [La2AgAs3]
_chemical_formula_sum '[La2 Ag1 As3]'
_cell_volume [4944.7593]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.5000 0.5000 0.2477 1
Ag Ag1 1 0.5000 0.5000 0.5000 1
As As2 2 0.5000 0.5000 0.3039 1
As As3 1 0.5000 0.5000 0.0000 1
] | 0.124 | 3.099 | 0.0758 | 0.8019 |
MP | Rb3TlF6 | data_[Rb6Tl2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Tl 1.6200 1.9000 1.3325
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [7.0001]
_cell_length_b [7.0001]
_cell_length_c [9.8069]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Rb3TlF6]
_chemical_formula_sum '[Rb6 Tl2 F12]'
_cell_volume [480.5461]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.5000 0.2500 1
Rb Rb1 2 0.0000 0.0000 0.5000 1
Tl Tl2 2 0.0000 0.0000 0.0000 1
F F3 8 0.0000 0.3099 0.0000 1
F F4 4 0.0000 0.0000 0.2322 1
] | 2.9 | 0.037 | 0.5402 | 0.0429 |
MP | Er7CoI12 | data_[Er21Co3I36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Co 1.8800 1.3500 0.7683
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [15.5203]
_cell_length_b [15.5203]
_cell_length_c [10.8587]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Er7CoI12]
_chemical_formula_sum '[Er21 Co3 I36]'
_cell_volume [2265.2045]
_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
[
Er Er0 18 0.0419 0.1528 0.8677 1
Er Er1 3 0.0000 0.0000 0.5000 1
Co Co2 3 0.0000 0.0000 0.0000 1
I I3 18 0.0195 0.5865 0.6572 1
I I4 18 0.0497 0.1759 0.3372 1
] | 0.44 | 0.0 | 0.1884 | 0.0 |
MP | Sr2LaI7 | data_[Sr8La4I28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
La 1.1000 1.9500 1.1720
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.9012]
_cell_length_b [17.5976]
_cell_length_c [11.9563]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2617]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr2LaI7]
_chemical_formula_sum '[Sr8 La4 I28]'
_cell_volume [1662.3977]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.2838 0.5602 0.3231 1
Sr Sr1 4 0.2938 0.2177 0.4474 1
La La2 4 0.2156 0.6305 0.7761 1
I I3 4 0.0002 0.2136 0.2235 1
I I4 4 0.0024 0.1027 0.9441 1
I I5 4 0.1478 0.0736 0.6229 1
I I6 4 0.3074 0.6421 0.0367 1
I I7 4 0.3197 0.0430 0.2910 1
I I8 4 0.4936 0.2388 0.1958 1
I I9 4 0.4983 0.1049 0.9278 1
] | 2.641 | 0.079 | 0.5183 | 0.0775 |
MP | Na3ZnPCO7 | data_[Na6Zn2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.1820]
_cell_length_b [6.7196]
_cell_length_c [8.9703]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0281]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na3ZnPCO7]
_chemical_formula_sum '[Na6 Zn2 P2 C2 O14]'
_cell_volume [312.3567]
_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 0.2485 0.0013 0.7396 1
Na Na1 2 0.2396 0.7500 0.0828 1
Zn Zn2 2 0.2177 0.2500 0.3624 1
P P3 2 0.2957 0.7500 0.4146 1
C C4 2 0.2642 0.2500 0.0633 1
O O5 4 0.2187 0.5646 0.3202 1
O O6 2 0.0376 0.2500 0.1255 1
O O7 2 0.1656 0.7500 0.5703 1
O O8 2 0.2857 0.2500 0.9189 1
O O9 2 0.4042 0.2500 0.5622 1
O O10 2 0.4686 0.2500 0.1475 1
] | 4.015 | 0.0 | 0.6187 | 0.0 |
MP | Li4Co(PO4)2 | data_[Li16Co4P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.2426]
_cell_length_b [10.4249]
_cell_length_c [8.2075]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.8063]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li4Co(PO4)2]
_chemical_formula_sum '[Li16 Co4 P8 O32]'
_cell_volume [681.8408]
_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 0.1488 0.6516 0.1502 1
Li Li1 4 0.3454 0.1626 0.8425 1
Li Li2 4 0.3979 0.6642 0.9005 1
Li Li3 4 0.4779 0.5726 0.2277 1
Co Co4 4 0.0939 0.1562 0.0894 1
P P5 4 0.2324 0.0933 0.4653 1
P P6 4 0.2898 0.5920 0.5261 1
O O7 4 0.0721 0.1042 0.3150 1
O O8 4 0.1374 0.6672 0.5587 1
O O9 4 0.1960 0.1701 0.6154 1
O O10 4 0.2455 0.0529 0.9909 1
O O11 4 0.2740 0.5471 0.0214 1
O O12 4 0.3386 0.6502 0.3712 1
O O13 4 0.3833 0.1547 0.4118 1
O O14 4 0.4376 0.6013 0.6869 1
] | 3.306 | 0.001 | 0.5714 | 0.0024 |
MP | TmP5O14 | data_[Tm8P40O112]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.0035]
_cell_length_b [12.9093]
_cell_length_c [12.5142]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5130]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TmP5O14]
_chemical_formula_sum '[Tm8 P40 O112]'
_cell_volume [2099.9754]
_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
[
Tm Tm0 4 0.0000 0.0198 0.7500 1
Tm Tm1 4 0.0000 0.4663 0.7500 1
P P2 8 0.0231 0.3517 0.0345 1
P P3 8 0.1450 0.0303 0.5008 1
P P4 8 0.1482 0.1699 0.1069 1
P P5 8 0.1751 0.2469 0.7584 1
P P6 8 0.1833 0.3667 0.3901 1
O O7 8 0.0252 0.3976 0.9262 1
O O8 8 0.0576 0.4087 0.1329 1
O O9 8 0.0779 0.0627 0.5897 1
O O10 8 0.0843 0.2420 0.0274 1
O O11 8 0.0903 0.1276 0.1967 1
O O12 8 0.0931 0.3049 0.4437 1
O O13 8 0.1107 0.0344 0.3874 1
O O14 8 0.1131 0.1542 0.7838 1
O O15 8 0.1264 0.3479 0.7309 1
O O16 8 0.1525 0.4529 0.3188 1
O O17 8 0.1925 0.0861 0.0281 1
O O18 8 0.2439 0.2391 0.1396 1
O O19 8 0.2456 0.2758 0.3382 1
O O20 8 0.2490 0.4024 0.4922 1
] | 5.438 | 0.0 | 0.6942 | 0.0 |
MP | V(BrO2)3 | data_[V2Br6O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.0236]
_cell_length_b [4.6212]
_cell_length_c [12.3454]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.6921]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [V(BrO2)3]
_chemical_formula_sum '[V2 Br6 O12]'
_cell_volume [342.4948]
_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 0.0000 0.0000 0.0000 1
Br Br1 4 0.1830 0.6242 0.3107 1
Br Br2 2 0.5000 0.0000 0.5000 1
O O3 4 0.0676 0.6030 0.0261 1
O O4 4 0.2724 0.1058 0.0471 1
O O5 4 0.3538 0.5539 0.8535 1
] | 0.224 | 0.69 | 0.1175 | 0.3635 |
MP | Cs2UAs2O9 | data_[Cs8U4As8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
U 1.3800 1.7500 0.9913
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [13.2028]
_cell_length_b [13.4518]
_cell_length_c [6.4814]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Cs2UAs2O9]
_chemical_formula_sum '[Cs8 U4 As8 O36]'
_cell_volume [1151.1031]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.3241 0.5105 1
Cs Cs1 4 0.1772 0.0000 0.4912 1
U U2 4 0.2500 0.2500 0.0000 1
As As3 4 0.0000 0.1213 0.0088 1
As As4 4 0.1243 0.5000 0.0151 1
O O5 8 0.1048 0.1721 0.8898 1
O O6 8 0.1800 0.3987 0.8973 1
O O7 8 0.1999 0.2641 0.2604 1
O O8 4 0.0000 0.1165 0.2656 1
O O9 4 0.1189 0.5000 0.2717 1
O O10 2 0.0000 0.0000 0.8883 1
O O11 2 0.0000 0.5000 0.8948 1
] | 2.114 | 0.0 | 0.4675 | 0.0 |
MP | Gd3Se4O12F | data_[Gd6Se8O24F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [10.5745]
_cell_length_b [10.5745]
_cell_length_c [7.0086]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Gd3Se4O12F]
_chemical_formula_sum '[Gd6 Se8 O24 F2]'
_cell_volume [678.7053]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 6 0.0748 0.5374 0.4154 1
Se Se1 6 0.1554 0.3108 0.6486 1
Se Se2 2 0.3333 0.6667 0.9835 1
O O3 12 0.0812 0.4160 0.7186 1
O O4 6 0.1632 0.5816 0.0940 1
O O5 6 0.1819 0.3639 0.4127 1
F F6 2 0.3333 0.6667 0.4614 1
] | 2.782 | 0.0 | 0.5304 | 0.0 |
MP | Rb21Tl7(Br21O4)2 | data_[Rb42Tl14Br84O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Tl 1.6200 1.9000 1.3325
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [17.1321]
_cell_length_b [17.1321]
_cell_length_c [20.5824]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Rb21Tl7(Br21O4)2]
_chemical_formula_sum '[Rb42 Tl14 Br84 O16]'
_cell_volume [6041.1088]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 16 0.0000 0.2885 0.1333 1
Rb Rb1 16 0.0000 0.2908 0.3681 1
Rb Rb2 8 0.2058 0.7942 0.0000 1
Rb Rb3 2 0.0000 0.0000 0.5000 1
Tl Tl4 8 0.2500 0.2500 0.2500 1
Tl Tl5 4 0.0000 0.5000 0.0000 1
Tl Tl6 2 0.0000 0.0000 0.0000 1
Br Br7 16 0.1140 0.6206 0.5000 1
Br Br8 16 0.1341 0.3659 0.7500 1
Br Br9 16 0.1638 0.1638 0.1661 1
Br Br10 16 0.1673 0.1673 0.3630 1
Br Br11 8 0.0000 0.1729 0.0000 1
Br Br12 8 0.0000 0.5000 0.1319 1
Br Br13 4 0.0000 0.0000 0.1263 1
O O14 16 0.0000 0.1285 0.3963 1
] | 0.309 | 0.463 | 0.1478 | 0.2811 |
MP | MnH2SO5 | data_[Mn4H8S4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
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 [6.9076]
_cell_length_b [8.0924]
_cell_length_c [7.9409]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.9007]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [MnH2SO5]
_chemical_formula_sum '[Mn4 H8 S4 O20]'
_cell_volume [402.6276]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.2500 0.2500 0.0000 1
H H1 8 0.0930 0.0393 0.7121 1
S S2 4 0.0000 0.4139 0.2500 1
O O3 8 0.0204 0.3096 0.1055 1
O O4 8 0.1941 0.4776 0.8352 1
O O5 4 0.0000 0.1107 0.7500 1
] | 3.347 | 0.0 | 0.5744 | 0.0 |
MP | Sr2TaCoO6 | data_[Sr24Ta12Co12O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ta 1.5000 1.4500 0.8200
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.6029]
_cell_length_b [5.6029]
_cell_length_c [54.7858]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Sr2TaCoO6]
_chemical_formula_sum '[Sr24 Ta12 Co12 O72]'
_cell_volume [1489.4560]
_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
[
Sr Sr0 24 0.0000 0.0000 0.0623 1
Ta Ta1 12 0.0000 0.0000 0.2496 1
Co Co2 12 0.0000 0.0000 0.1245 1
O O3 72 0.0004 0.5002 0.0640 1
] | 1.618 | 0.0 | 0.4094 | 0.0 |
MP | Li4Nb3Co3(SnO8)2 | data_[Li8Nb6Co6Sn4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
Co 1.8800 1.3500 0.7683
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.5366]
_cell_length_b [6.1355]
_cell_length_c [10.0324]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5110]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Nb3Co3(SnO8)2]
_chemical_formula_sum '[Li8 Nb6 Co6 Sn4 O32]'
_cell_volume [648.5355]
_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 0.1646 0.5000 0.3852 1
Li Li1 2 0.3320 0.0000 0.9056 1
Li Li2 2 0.4785 0.5000 0.4851 1
Li Li3 2 0.5000 0.5000 0.9972 1
Nb Nb4 4 0.0925 0.2541 0.7126 1
Nb Nb5 2 0.1740 0.0000 0.2208 1
Co Co6 4 0.4146 0.2411 0.2113 1
Co Co7 2 0.3092 0.5000 0.7112 1
Sn Sn8 2 0.1774 0.5000 0.0059 1
Sn Sn9 2 0.3518 0.0000 0.4827 1
O O10 4 0.0897 0.2433 0.0992 1
O O11 4 0.2315 0.2721 0.8483 1
O O12 4 0.2524 0.2168 0.3505 1
O O13 4 0.4252 0.2538 0.6016 1
O O14 2 0.0061 0.0000 0.3046 1
O O15 2 0.0066 0.0000 0.8053 1
O O16 2 0.0175 0.5000 0.8281 1
O O17 2 0.1471 0.5000 0.5895 1
O O18 2 0.1739 0.0000 0.6065 1
O O19 2 0.3218 0.0000 0.0993 1
O O20 2 0.3457 0.5000 0.0963 1
O O21 2 0.4854 0.0000 0.3375 1
] | 0.546 | 0.141 | 0.2172 | 0.1204 |
MP | Cd4HgSe5 | data_[Cd8Hg2Se10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Hg 2.0000 1.5000 1.2450
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.4106]
_cell_length_b [4.4106]
_cell_length_c [35.9363]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Cd4HgSe5]
_chemical_formula_sum '[Cd8 Hg2 Se10]'
_cell_volume [605.4315]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 1 0.0000 0.0000 0.1002 1
Cd Cd1 1 0.0000 0.0000 0.3001 1
Cd Cd2 1 0.0000 0.0000 0.5001 1
Cd Cd3 1 0.0000 0.0000 0.7001 1
Cd Cd4 1 0.0000 0.0000 0.9002 1
Cd Cd5 1 0.3333 0.6667 0.2001 1
Cd Cd6 1 0.3333 0.6667 0.4001 1
Cd Cd7 1 0.3333 0.6667 0.6001 1
Hg Hg8 1 0.3333 0.6667 0.8000 1
Hg Hg9 1 0.3333 0.6667 0.9999 1
Se Se10 1 0.0000 0.0000 0.0254 1
Se Se11 1 0.0000 0.0000 0.2249 1
Se Se12 1 0.0000 0.0000 0.4249 1
Se Se13 1 0.0000 0.0000 0.6249 1
Se Se14 1 0.0000 0.0000 0.8254 1
Se Se15 1 0.3333 0.6667 0.1249 1
Se Se16 1 0.3333 0.6667 0.3249 1
Se Se17 1 0.3333 0.6667 0.5249 1
Se Se18 1 0.3333 0.6667 0.7244 1
Se Se19 1 0.3333 0.6667 0.9245 1
] | 0.068 | 0.005 | 0.0479 | 0.0088 |
MP | KV2AgO6 | data_[K4V8Ag4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
V 1.6300 1.3500 0.7775
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.9401]
_cell_length_b [10.1154]
_cell_length_c [5.9046]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.9974]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KV2AgO6]
_chemical_formula_sum '[K4 V8 Ag4 O24]'
_cell_volume [634.0224]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.1964 0.7500 1
V V1 8 0.2108 0.0869 0.2687 1
Ag Ag2 4 0.0000 0.4070 0.2500 1
O O3 8 0.1298 0.4108 0.6587 1
O O4 8 0.1516 0.2388 0.2013 1
O O5 8 0.1533 0.0170 0.5096 1
] | 2.132 | 0.002 | 0.4694 | 0.0042 |
MP | Sr3Fe2Cl2O5 | data_[Sr6Fe4Cl4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Fe 1.8300 1.4000 0.8525
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.9998]
_cell_length_b [3.9998]
_cell_length_c [24.3332]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Sr3Fe2Cl2O5]
_chemical_formula_sum '[Sr6 Fe4 Cl4 O10]'
_cell_volume [389.2969]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.3447 1
Sr Sr1 2 0.0000 0.0000 0.5000 1
Fe Fe2 4 0.0000 0.0000 0.0790 1
Cl Cl3 4 0.0000 0.0000 0.2028 1
O O4 8 0.0000 0.5000 0.0901 1
O O5 2 0.0000 0.0000 0.0000 1
] | 0.979 | 0.028 | 0.311 | 0.0345 |
MP | CaGa2 | data_[Ca2Ga4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [17.3619]
_cell_length_b [17.3619]
_cell_length_c [29.9216]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [CaGa2]
_chemical_formula_sum '[Ca2 Ga4]'
_cell_volume [7811.0661]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.0000 0.2500 1
Ga Ga1 4 0.3333 0.6667 0.2044 1
] | 0.172 | 2.402 | 0.0968 | 0.716 |
MP | Sr2ScNbO6 | data_[Sr4Sc2Nb2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sc 1.3600 1.6000 0.8850
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.7667]
_cell_length_b [5.7649]
_cell_length_c [9.9808]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.3703]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr2ScNbO6]
_chemical_formula_sum '[Sr4 Sc2 Nb2 O12]'
_cell_volume [270.5625]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.2469 0.0160 0.7502 1
Sc Sc1 2 0.0000 0.0000 0.0000 1
Nb Nb2 2 0.5000 0.0000 0.5000 1
O O3 4 0.2005 0.2197 0.4691 1
O O4 4 0.2495 0.7305 0.4685 1
O O5 4 0.3157 0.0089 0.2560 1
] | 2.942 | 0.0 | 0.5436 | 0.0 |
MP | LiV(SiO3)2 | data_[Li3V3Si6O18]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0309]
_cell_length_b [7.3767]
_cell_length_c [7.4808]
_cell_angle_alpha [81.1079]
_cell_angle_beta [62.1919]
_cell_angle_gamma [77.5703]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiV(SiO3)2]
_chemical_formula_sum '[Li3 V3 Si6 O18]'
_cell_volume [334.4842]
_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 2 0.4117 0.2052 0.2540 1
Li Li1 1 0.5000 0.5000 0.5000 1
V V2 2 0.0514 0.7753 0.7509 1
V V3 1 0.0000 0.5000 0.5000 1
Si Si4 2 0.2034 0.6052 0.0256 1
Si Si5 2 0.2431 0.1657 0.7157 1
Si Si6 2 0.3162 0.8322 0.2509 1
O O7 2 0.0248 0.2385 0.9298 1
O O8 2 0.1410 0.4322 0.1954 1
O O9 2 0.1739 0.7052 0.4518 1
O O10 2 0.2054 0.0450 0.2414 1
O O11 2 0.2448 0.3124 0.5278 1
O O12 2 0.2452 0.9547 0.6846 1
O O13 2 0.2860 0.5761 0.7893 1
O O14 2 0.3698 0.7173 0.0509 1
O O15 2 0.4490 0.1691 0.7578 1
] | 2.123 | 0.029 | 0.4684 | 0.0354 |
MP | Rb2LiNd(BO3)2 | data_[Rb8Li4Nd4B8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Li 0.9800 1.4500 0.9000
Nd 1.1400 1.8500 1.2765
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [7.2260]
_cell_length_b [9.8506]
_cell_length_c [10.2484]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [Rb2LiNd(BO3)2]
_chemical_formula_sum '[Rb8 Li4 Nd4 B8 O24]'
_cell_volume [729.4919]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.2780 0.0835 0.0572 1
Li Li1 4 0.4485 0.1530 0.7500 1
Nd Nd2 4 0.1403 0.7364 0.2500 1
B B3 4 0.1542 0.0607 0.7500 1
B B4 4 0.3091 0.7500 0.0000 1
O O5 8 0.3992 0.6972 0.6074 1
O O6 4 0.0224 0.5054 0.7500 1
O O7 4 0.1145 0.7500 0.0000 1
O O8 4 0.1810 0.2010 0.7500 1
O O9 4 0.3083 0.5238 0.2500 1
] | 4.255 | 0.0 | 0.633 | 0.0 |
MP | GeOs2C8(ClO2)4 | data_[Ge6Os12C48Cl24O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Os 2.2000 1.3000 0.6730
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [10.2293]
_cell_length_b [21.4915]
_cell_length_c [14.4830]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.6584]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [GeOs2C8(ClO2)4]
_chemical_formula_sum '[Ge6 Os12 C48 Cl24 O48]'
_cell_volume [2870.0106]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ge Ge0 2 0.0824 0.4816 0.8244 1
Ge Ge1 2 0.3719 0.2395 0.3249 1
Ge Ge2 2 0.4055 0.0894 0.8121 1
Os Os3 2 0.0037 0.0790 0.0019 1
Os Os4 2 0.3328 0.4391 0.8976 1
Os Os5 2 0.6318 0.3836 0.9870 1
Os Os6 2 0.6419 0.2384 0.4037 1
Os Os7 2 0.6761 0.0858 0.8951 1
Os Os8 2 0.9675 0.2538 0.4940 1
C C9 2 0.1773 0.2674 0.5535 1
C C10 2 0.2164 0.0759 0.0684 1
C C11 2 0.2918 0.4047 0.0072 1
C C12 2 0.3597 0.4676 0.7788 1
C C13 2 0.4095 0.4874 0.4723 1
C C14 2 0.5311 0.3140 0.0198 1
C C15 2 0.5720 0.3492 0.8484 1
C C16 2 0.6400 0.2804 0.5228 1
C C17 2 0.6422 0.2006 0.2811 1
C C18 2 0.6536 0.1598 0.4636 1
C C19 2 0.6573 0.4265 0.1148 1
C C20 2 0.6670 0.0545 0.0189 1
C C21 2 0.6671 0.0056 0.8414 1
C C22 2 0.6810 0.1263 0.7759 1
C C23 2 0.6888 0.4621 0.9436 1
C C24 2 0.8234 0.3455 0.0383 1
C C25 2 0.9230 0.3364 0.5357 1
C C26 2 0.9235 0.2860 0.3558 1
C C27 2 0.9643 0.2181 0.6181 1
C C28 2 0.9678 0.1697 0.4405 1
C C29 2 0.9746 0.1180 0.1152 1
C C30 2 0.9753 0.0020 0.5543 1
C C31 2 0.9789 0.0399 0.8727 1
C C32 2 0.9921 0.1627 0.9410 1
Cl Cl33 2 0.0073 0.4744 0.1731 1
Cl Cl34 2 0.0497 0.4444 0.4174 1
Cl Cl35 2 0.2310 0.3426 0.7994 1
Cl Cl36 2 0.2622 0.2252 0.1580 1
Cl Cl37 2 0.2654 0.3232 0.3435 1
Cl Cl38 2 0.2760 0.1656 0.3825 1
Cl Cl39 2 0.2930 0.1580 0.8631 1
Cl Cl40 2 0.3035 0.0015 0.8255 1
Cl Cl41 2 0.3051 0.1030 0.6439 1
Cl Cl42 2 0.6135 0.3397 0.3189 1
Cl Cl43 2 0.6879 0.1922 0.9597 1
Cl Cl44 2 0.9052 0.4163 0.8047 1
O O45 2 0.2625 0.3853 0.0702 1
O O46 2 0.3007 0.2760 0.5897 1
O O47 2 0.3413 0.0736 0.1058 1
O O48 2 0.3731 0.4840 0.7074 1
O O49 2 0.4564 0.4423 0.5197 1
O O50 2 0.4722 0.2743 0.0393 1
O O51 2 0.5437 0.3296 0.7680 1
O O52 2 0.6368 0.3044 0.5931 1
O O53 2 0.6414 0.1779 0.2085 1
O O54 2 0.6579 0.1105 0.4987 1
O O55 2 0.6593 0.0364 0.0916 1
O O56 2 0.6607 0.0439 0.3063 1
O O57 2 0.6683 0.4528 0.1868 1
O O58 2 0.6806 0.1519 0.7055 1
O O59 2 0.7210 0.4917 0.4192 1
O O60 2 0.8978 0.3835 0.5617 1
O O61 2 0.8989 0.3023 0.2743 1
O O62 2 0.9362 0.3232 0.0637 1
O O63 2 0.9558 0.1388 0.1816 1
O O64 2 0.9559 0.0485 0.5856 1
O O65 2 0.9598 0.1970 0.6898 1
O O66 2 0.9604 0.0169 0.7961 1
O O67 2 0.9665 0.1206 0.4077 1
O O68 2 0.9879 0.2116 0.9078 1
] | 2.024 | 0.158 | 0.4578 | 0.1311 |
MP | Gd4BClO7 | data_[Gd16B4Cl4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
B 2.0400 0.8500 0.4100
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.8060]
_cell_length_b [8.1908]
_cell_length_c [12.5539]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.1474]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Gd4BClO7]
_chemical_formula_sum '[Gd16 B4 Cl4 O28]'
_cell_volume [774.9554]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.1831 0.6157 0.7202 1
Gd Gd1 4 0.1997 0.1278 0.7197 1
Gd Gd2 4 0.4183 0.6178 0.0870 1
Gd Gd3 4 0.4253 0.1357 0.0797 1
B B4 4 0.1313 0.1279 0.4140 1
Cl Cl5 4 0.1179 0.6386 0.4673 1
O O6 4 0.0733 0.5092 0.8397 1
O O7 4 0.1126 0.2177 0.8646 1
O O8 4 0.2197 0.1121 0.5422 1
O O9 4 0.3071 0.6356 0.2242 1
O O10 4 0.3237 0.1165 0.2203 1
O O11 4 0.4338 0.6241 0.9076 1
O O12 4 0.4592 0.1227 0.9041 1
] | 2.975 | 0.0 | 0.5462 | 0.0 |
MP | Te4Mo(OF4)5 | data_[Te8Mo2O10F40]
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
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.6053]
_cell_length_b [10.2666]
_cell_length_c [10.5644]
_cell_angle_alpha [71.6586]
_cell_angle_beta [88.1218]
_cell_angle_gamma [82.2270]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Te4Mo(OF4)5]
_chemical_formula_sum '[Te8 Mo2 O10 F40]'
_cell_volume [979.7328]
_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 2 0.1977 0.3063 0.3205 1
Te Te1 2 0.2009 0.8186 0.3177 1
Te Te2 2 0.3260 0.4575 0.8047 1
Te Te3 2 0.3303 0.9676 0.8097 1
Mo Mo4 2 0.2273 0.1574 0.0538 1
O O5 2 0.0657 0.2419 0.0072 1
O O6 2 0.1797 0.0047 0.2025 1
O O7 2 0.2478 0.0255 0.9503 1
O O8 2 0.2821 0.2477 0.1774 1
O O9 2 0.3442 0.2699 0.9216 1
F F10 2 0.0197 0.2804 0.2717 1
F F11 2 0.0345 0.7905 0.2488 1
F F12 2 0.0954 0.8694 0.4503 1
F F13 2 0.1137 0.3613 0.4606 1
F F14 2 0.1571 0.9460 0.7493 1
F F15 2 0.1584 0.4350 0.7329 1
F F16 2 0.1695 0.4906 0.2110 1
F F17 2 0.2236 0.6346 0.4270 1
F F18 2 0.2252 0.5182 0.9353 1
F F19 2 0.2263 0.1236 0.4347 1
F F20 2 0.3040 0.7608 0.1872 1
F F21 2 0.3064 0.6411 0.6942 1
F F22 2 0.3178 0.1501 0.6962 1
F F23 2 0.3518 0.7827 0.9167 1
F F24 2 0.3655 0.8446 0.3909 1
F F25 2 0.3723 0.3333 0.3731 1
F F26 2 0.4203 0.9115 0.6726 1
F F27 2 0.4273 0.4035 0.6716 1
F F28 2 0.4858 0.0206 0.1323 1
F F29 2 0.4948 0.4832 0.8704 1
] | 2.933 | 0.008 | 0.5429 | 0.0128 |
MP | VCrO5 | data_[V4Cr4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.4570]
_cell_length_b [6.6878]
_cell_length_c [7.8261]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [VCrO5]
_chemical_formula_sum '[V4 Cr4 O20]'
_cell_volume [390.2927]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.1564 0.2500 0.2619 1
Cr Cr1 4 0.1223 0.7500 0.3751 1
O O2 8 0.1231 0.5462 0.2508 1
O O3 4 0.0568 0.2500 0.4983 1
O O4 4 0.1237 0.7500 0.8071 1
O O5 4 0.2045 0.2500 0.0063 1
] | 1.304 | 0.095 | 0.3653 | 0.0893 |
MP | SiO2 | data_[Si3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_422]
_cell_length_a [5.1054]
_cell_length_b [5.1054]
_cell_length_c [5.5914]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [181]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si3 O6]'
_cell_volume [126.2129]
_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
[
Si Si0 3 0.0000 0.5000 0.3333 1
O O1 6 0.2083 0.4165 0.5000 1
] | 5.532 | 0.009 | 0.6985 | 0.014 |
MP | Ca4Mn3SbO12 | data_[Ca8Mn6Sb2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3538]
_cell_length_b [9.5537]
_cell_length_c [9.5867]
_cell_angle_alpha [69.3851]
_cell_angle_beta [89.7960]
_cell_angle_gamma [89.6803]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca4Mn3SbO12]
_chemical_formula_sum '[Ca8 Mn6 Sb2 O24]'
_cell_volume [458.9364]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0079 0.6492 0.6109 1
Ca Ca1 2 0.0096 0.1579 0.1150 1
Ca Ca2 2 0.4870 0.4014 0.8609 1
Ca Ca3 2 0.4876 0.9119 0.3540 1
Mn Mn4 2 0.4946 0.7465 0.7489 1
Mn Mn5 1 0.0000 0.0000 0.5000 1
Mn Mn6 1 0.0000 0.5000 0.0000 1
Mn Mn7 1 0.5000 0.0000 0.0000 1
Mn Mn8 1 0.5000 0.5000 0.5000 1
Sb Sb9 2 0.0028 0.7552 0.2515 1
O O10 2 0.0842 0.1308 0.6120 1
O O11 2 0.0848 0.6467 0.1186 1
O O12 2 0.2016 0.4199 0.6204 1
O O13 2 0.2029 0.9319 0.1291 1
O O14 2 0.2079 0.1274 0.3400 1
O O15 2 0.2115 0.6234 0.8323 1
O O16 2 0.2895 0.8745 0.5828 1
O O17 2 0.2918 0.3765 0.0900 1
O O18 2 0.3002 0.6752 0.3854 1
O O19 2 0.3094 0.1676 0.8663 1
O O20 2 0.4187 0.3965 0.3636 1
O O21 2 0.4231 0.8717 0.8598 1
] | 0.724 | 0.03 | 0.2596 | 0.0364 |
MP | Li2Ni3SbO8 | data_[Li6Ni9Sb3O24]
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
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.8733]
_cell_length_b [5.8733]
_cell_length_c [14.8293]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Li2Ni3SbO8]
_chemical_formula_sum '[Li6 Ni9 Sb3 O24]'
_cell_volume [443.0129]
_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 6 0.0000 0.0000 0.1288 1
Ni Ni1 9 0.0000 0.5000 0.0000 1
Sb Sb2 3 0.0000 0.0000 0.5000 1
O O3 18 0.0262 0.5418 0.2513 1
O O4 6 0.0000 0.0000 0.2716 1
] | 0.661 | 0.001 | 0.2453 | 0.0024 |
MP | BiI3 | data_[Bi2I6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-31m]
_cell_length_a [7.8292]
_cell_length_b [7.8292]
_cell_length_c [7.9187]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [162]
_chemical_formula_structural [BiI3]
_chemical_formula_sum '[Bi2 I6]'
_cell_volume [420.3593]
_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 2 0.3333 0.6667 0.0000 1
I I1 6 0.0000 0.3554 0.7695 1
] | 2.485 | 0.003 | 0.5042 | 0.0058 |
MP | Li2V5CuO12 | data_[Li4V10Cu2O24]
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
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [10.9248]
_cell_length_b [8.5446]
_cell_length_c [5.6768]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.5555]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li2V5CuO12]
_chemical_formula_sum '[Li4 V10 Cu2 O24]'
_cell_volume [489.3860]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.2857 0.0000 1
Li Li1 2 0.0000 0.7257 0.5000 1
V V2 4 0.2206 0.4029 0.5147 1
V V3 4 0.2262 0.6106 0.0416 1
V V4 2 0.0000 0.9247 0.0000 1
Cu Cu5 2 0.0000 0.1064 0.5000 1
O O6 4 0.1000 0.1010 0.9183 1
O O7 4 0.1078 0.9087 0.3911 1
O O8 4 0.1168 0.7690 0.9393 1
O O9 4 0.1514 0.4416 0.1787 1
O O10 4 0.1597 0.5307 0.6853 1
O O11 4 0.1828 0.2131 0.5791 1
] | 0.757 | 0.091 | 0.2668 | 0.0864 |
MP | SnS2 | data_[Sn4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [5.9926]
_cell_length_b [5.9926]
_cell_length_c [9.9727]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [SnS2]
_chemical_formula_sum '[Sn4 S8]'
_cell_volume [358.1386]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.0000 0.0000 0.0000 1
S S1 8 0.2429 0.2500 0.1250 1
] | 1.835 | 0.077 | 0.4363 | 0.076 |
MP | CaTcN3 | data_[Ca4Tc4N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Tc 1.9000 1.3500 0.7417
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.3674]
_cell_length_b [3.6557]
_cell_length_c [6.4760]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7224]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaTcN3]
_chemical_formula_sum '[Ca4 Tc4 N12]'
_cell_volume [281.8363]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.1216 0.5000 0.3287 1
Tc Tc1 4 0.1548 0.0000 0.8492 1
N N2 4 0.0025 0.0000 0.9025 1
N N3 4 0.1567 0.0000 0.5777 1
N N4 4 0.1802 0.5000 0.9926 1
] | 0.474 | 0.0 | 0.1979 | 0.0 |
MP | Li4Ti3Mn2(Fe2O9)2 | data_[Li8Ti6Mn4Fe8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [2.9397]
_cell_length_b [9.0654]
_cell_length_c [25.3308]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Li4Ti3Mn2(Fe2O9)2]
_chemical_formula_sum '[Li8 Ti6 Mn4 Fe8 O36]'
_cell_volume [675.0498]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0541 0.4911 1
Li Li1 2 0.0000 0.0552 0.7034 1
Li Li2 2 0.0000 0.4426 0.5125 1
Li Li3 2 0.0000 0.4486 0.3038 1
Ti Ti4 2 0.0000 0.2436 0.6004 1
Ti Ti5 2 0.0000 0.2511 0.3991 1
Ti Ti6 2 0.5000 0.3991 0.6916 1
Mn Mn7 2 0.0000 0.2520 0.0002 1
Mn Mn8 2 0.5000 0.1033 0.3077 1
Fe Fe9 2 0.0000 0.2308 0.8060 1
Fe Fe10 2 0.0000 0.2622 0.1952 1
Fe Fe11 2 0.5000 0.1089 0.0887 1
Fe Fe12 2 0.5000 0.3924 0.9113 1
O O13 2 0.0000 0.0454 0.5800 1
O O14 2 0.0000 0.0594 0.3546 1
O O15 2 0.0000 0.1498 0.2607 1
O O16 2 0.0000 0.2496 0.9243 1
O O17 2 0.0000 0.2530 0.0761 1
O O18 2 0.0000 0.3410 0.7396 1
O O19 2 0.0000 0.4382 0.6433 1
O O20 2 0.0000 0.4511 0.4161 1
O O21 2 0.5000 0.0965 0.7812 1
O O22 2 0.5000 0.1091 0.0040 1
O O23 2 0.5000 0.1372 0.1664 1
O O24 2 0.5000 0.1855 0.4416 1
O O25 2 0.5000 0.1985 0.6563 1
O O26 2 0.5000 0.2972 0.3413 1
O O27 2 0.5000 0.3100 0.5568 1
O O28 2 0.5000 0.3605 0.8338 1
O O29 2 0.5000 0.3959 0.9958 1
O O30 2 0.5000 0.3993 0.2174 1
] | 1.151 | 0.09 | 0.3411 | 0.0857 |
MP | SnH7C3NO5F | data_[Sn2H14C6N2O10F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.2082]
_cell_length_b [7.9131]
_cell_length_c [8.1839]
_cell_angle_alpha [101.7330]
_cell_angle_beta [94.3507]
_cell_angle_gamma [103.1594]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SnH7C3NO5F]
_chemical_formula_sum '[Sn2 H14 C6 N2 O10 F2]'
_cell_volume [380.1496]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 2 0.2222 0.4752 0.1748 1
H H1 2 0.0378 0.2023 0.5655 1
H H2 2 0.1285 0.9640 0.3473 1
H H3 2 0.1498 0.8523 0.0712 1
H H4 2 0.2128 0.9270 0.6928 1
H H5 2 0.2188 0.1332 0.8108 1
H H6 2 0.3591 0.1117 0.6377 1
H H7 2 0.3724 0.9447 0.0281 1
C C8 2 0.0147 0.0661 0.5837 1
C C9 2 0.3471 0.6375 0.7392 1
C C10 2 0.4912 0.3012 0.3873 1
N N11 2 0.2171 0.0588 0.6889 1
O O12 2 0.1704 0.6895 0.7431 1
O O13 2 0.2998 0.3385 0.3737 1
O O14 2 0.3091 0.8996 0.1197 1
O O15 2 0.4086 0.5383 0.8300 1
O O16 2 0.4454 0.7759 0.5064 1
F F17 2 0.1355 0.2287 0.9928 1
] | 3.079 | 0.112 | 0.5544 | 0.1012 |
MP | La2CO5 | data_[La24C12O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.2843]
_cell_length_b [7.1104]
_cell_length_c [16.5343]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.2726]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [La2CO5]
_chemical_formula_sum '[La24 C12 O60]'
_cell_volume [1399.6222]
_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
[
La La0 8 0.0522 0.0888 0.4059 1
La La1 8 0.1132 0.4180 0.5964 1
La La2 8 0.2166 0.4176 0.9056 1
C C3 8 0.1924 0.2228 0.2497 1
C C4 4 0.0000 0.1906 0.7500 1
O O5 8 0.0239 0.2784 0.8211 1
O O6 8 0.0668 0.4172 0.4475 1
O O7 8 0.1028 0.0816 0.5585 1
O O8 8 0.1253 0.2691 0.1787 1
O O9 8 0.1734 0.2685 0.3210 1
O O10 8 0.2183 0.3726 0.7508 1
O O11 8 0.2298 0.0835 0.9415 1
O O12 4 0.0000 0.0091 0.7500 1
] | 4.02 | 0.0 | 0.619 | 0.0 |
MP | ZrCrO3 | data_[Zr4Cr4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.3824]
_cell_length_b [9.3500]
_cell_length_c [4.9530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ZrCrO3]
_chemical_formula_sum '[Zr4 Cr4 O12]'
_cell_volume [249.2626]
_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
[
Zr Zr0 4 0.0469 0.2500 0.9529 1
Cr Cr1 4 0.0000 0.0000 0.5000 1
O O2 8 0.2181 0.6012 0.2108 1
O O3 4 0.1245 0.7500 0.6845 1
] | 1.56 | 0.086 | 0.4018 | 0.0827 |
MP | Li3V3(BO5)2 | data_[Li6V6B4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [3.0646]
_cell_length_b [9.1179]
_cell_length_c [12.3903]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Li3V3(BO5)2]
_chemical_formula_sum '[Li6 V6 B4 O20]'
_cell_volume [346.2149]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.2568 0.9977 1
Li Li1 2 0.0000 0.4844 0.3946 1
Li Li2 2 0.5000 0.2650 0.5002 1
V V3 2 0.0000 0.0132 0.6113 1
V V4 2 0.5000 0.2598 0.7912 1
V V5 2 0.5000 0.2602 0.2191 1
B B6 2 0.0000 0.0272 0.3612 1
B B7 2 0.0000 0.4670 0.6356 1
O O8 2 0.0000 0.0950 0.4565 1
O O9 2 0.0000 0.1088 0.2619 1
O O10 2 0.0000 0.1260 0.8485 1
O O11 2 0.0000 0.3752 0.1500 1
O O12 2 0.0000 0.3858 0.7340 1
O O13 2 0.0000 0.4045 0.5402 1
O O14 2 0.5000 0.1327 0.0854 1
O O15 2 0.5000 0.1417 0.6577 1
O O16 2 0.5000 0.3427 0.3413 1
O O17 2 0.5000 0.3524 0.9137 1
] | 1.131 | 0.064 | 0.3377 | 0.0659 |
MP | Sr2MgMoO6 | data_[Sr8Mg4Mo4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mg 1.3100 1.5000 0.8600
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.0030]
_cell_length_b [8.0030]
_cell_length_c [8.0030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Sr2MgMoO6]
_chemical_formula_sum '[Sr8 Mg4 Mo4 O24]'
_cell_volume [512.5770]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.2500 0.2500 0.2500 1
Mg Mg1 4 0.0000 0.0000 0.5000 1
Mo Mo2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2427 1
] | 2.215 | 0.008 | 0.4779 | 0.0128 |
MP | Li5Cu2Ni5O12 | data_[Li10Cu4Ni10O24]
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 [C2]
_cell_length_a [5.2425]
_cell_length_b [8.6194]
_cell_length_c [9.6341]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.3820]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li5Cu2Ni5O12]
_chemical_formula_sum '[Li10 Cu4 Ni10 O24]'
_cell_volume [431.7268]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2449 0.5923 0.7440 1
Li Li1 4 0.2491 0.9103 0.7458 1
Li Li2 2 0.0000 0.0803 0.5000 1
Cu Cu3 2 0.0000 0.2565 0.0000 1
Cu Cu4 2 0.0000 0.7397 0.5000 1
Ni Ni5 4 0.2498 0.7517 0.2528 1
Ni Ni6 2 0.0000 0.4100 0.5000 1
Ni Ni7 2 0.0000 0.5918 0.0000 1
Ni Ni8 2 0.0000 0.9187 0.0000 1
O O9 4 0.0720 0.2566 0.3681 1
O O10 4 0.0770 0.7540 0.8589 1
O O11 4 0.1022 0.5793 0.3868 1
O O12 4 0.1213 0.8932 0.3858 1
O O13 4 0.1219 0.1036 0.8841 1
O O14 4 0.1264 0.4104 0.8892 1
] | 0.238 | 0.013 | 0.1227 | 0.0188 |
MP | IO2 | data_[I8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1485]
_cell_length_b [7.0120]
_cell_length_c [8.3340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.9972]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [IO2]
_chemical_formula_sum '[I8 O16]'
_cell_volume [424.2913]
_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
[
I I0 4 0.1405 0.1209 0.3157 1
I I1 4 0.3054 0.7422 0.1476 1
O O2 4 0.0526 0.7436 0.5123 1
O O3 4 0.3009 0.0442 0.5622 1
O O4 4 0.3059 0.0392 0.2202 1
O O5 4 0.3112 0.6519 0.3540 1
] | 1.462 | 0.01 | 0.3884 | 0.0152 |
MP | Na2LuPCO7 | data_[Na4Lu2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Lu 1.2700 1.7500 1.0010
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.2747]
_cell_length_b [6.9023]
_cell_length_c [9.1487]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6249]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na2LuPCO7]
_chemical_formula_sum '[Na4 Lu2 P2 C2 O14]'
_cell_volume [333.0592]
_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 0.2341 0.5014 0.2169 1
Lu Lu1 2 0.2213 0.7500 0.6390 1
P P2 2 0.2917 0.2500 0.5801 1
C C3 2 0.2680 0.7500 0.9303 1
O O4 4 0.1979 0.0658 0.6585 1
O O5 2 0.0449 0.7500 0.8648 1
O O6 2 0.1900 0.2500 0.4175 1
O O7 2 0.2962 0.7500 0.0676 1
O O8 2 0.4121 0.7500 0.4265 1
O O9 2 0.4632 0.7500 0.8397 1
] | 4.546 | 0.015 | 0.6494 | 0.021 |
MP | Tl2CuH12(SO7)2 | data_[Tl4Cu2H24S4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.2994]
_cell_length_b [12.5090]
_cell_length_c [9.2926]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.6158]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Tl2CuH12(SO7)2]
_chemical_formula_sum '[Tl4 Cu2 H24 S4 O28]'
_cell_volume [708.5504]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.3441 0.6458 0.1254 1
Cu Cu1 2 0.0000 0.0000 0.0000 1
H H2 4 0.0021 0.1958 0.1767 1
H H3 4 0.0788 0.1065 0.2990 1
H H4 4 0.0838 0.6209 0.7320 1
H H5 4 0.3040 0.1415 0.0325 1
H H6 4 0.3159 0.5892 0.6973 1
H H7 4 0.3217 0.0635 0.8994 1
S S8 4 0.2708 0.1396 0.6119 1
O O9 4 0.0308 0.6221 0.2962 1
O O10 4 0.0521 0.1676 0.6385 1
O O11 4 0.1592 0.6080 0.6512 1
O O12 4 0.2417 0.0747 0.4744 1
O O13 4 0.2832 0.0655 0.9977 1
O O14 4 0.3957 0.2393 0.6011 1
O O15 4 0.4002 0.0741 0.7408 1
] | 0.793 | 0.0 | 0.2745 | 0.0 |
MP | LuVO4 | data_[Lu4V4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [7.0694]
_cell_length_b [7.0694]
_cell_length_c [6.2797]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [LuVO4]
_chemical_formula_sum '[Lu4 V4 O16]'
_cell_volume [313.8371]
_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 4 0.0000 0.0000 0.0000 1
V V1 4 0.0000 0.0000 0.5000 1
O O2 16 0.0000 0.1880 0.3215 1
] | 2.944 | 0.0 | 0.5438 | 0.0 |
MP | YSc3N4 | data_[Y2Sc6N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Sc 1.3600 1.6000 0.8850
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.6496]
_cell_length_b [4.6496]
_cell_length_c [9.2342]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [YSc3N4]
_chemical_formula_sum '[Y2 Sc6 N8]'
_cell_volume [199.6329]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 2 0.0000 0.0000 0.0000 1
Sc Sc1 4 0.0000 0.5000 0.2500 1
Sc Sc2 2 0.0000 0.0000 0.5000 1
N N3 4 0.0000 0.0000 0.2581 1
N N4 4 0.0000 0.5000 0.0000 1
] | 0.007 | 0.064 | 0.0079 | 0.0659 |
MP | Y2Se3 | data_[Y32Se48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [8.7214]
_cell_length_b [8.7214]
_cell_length_c [26.1447]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Y2Se3]
_chemical_formula_sum '[Y32 Se48]'
_cell_volume [1988.6455]
_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
[
Y Y0 16 0.1338 0.7413 0.9603 1
Y Y1 8 0.0000 0.0000 0.1675 1
Y Y2 8 0.1180 0.7500 0.6250 1
Se Se3 16 0.0667 0.6789 0.1843 1
Se Se4 16 0.0701 0.6829 0.8546 1
Se Se5 16 0.0795 0.6755 0.5175 1
] | 1.595 | 0.06 | 0.4064 | 0.0626 |
MP | ErCu(WO4)2 | data_[Er1Cu1W2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Cu 1.9000 1.3500 0.8200
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1396]
_cell_length_b [6.0597]
_cell_length_c [6.0842]
_cell_angle_alpha [108.9037]
_cell_angle_beta [91.4395]
_cell_angle_gamma [114.4011]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ErCu(WO4)2]
_chemical_formula_sum '[Er1 Cu1 W2 O8]'
_cell_volume [160.4541]
_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
[
Er Er0 1 0.0000 0.5000 0.0000 1
Cu Cu1 1 0.5000 0.5000 0.5000 1
W W2 2 0.2519 0.9902 0.6716 1
O O3 2 0.0199 0.7565 0.7938 1
O O4 2 0.0258 0.1925 0.6682 1
O O5 2 0.4590 0.7956 0.5249 1
O O6 2 0.4781 0.7557 0.0706 1
] | 1.227 | 0.041 | 0.3534 | 0.0465 |
MP | Ho3CuSnS7 | data_[Ho6Cu2Sn2S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Cu 1.9000 1.3500 0.8200
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [9.7100]
_cell_length_b [9.7100]
_cell_length_c [6.2485]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Ho3CuSnS7]
_chemical_formula_sum '[Ho6 Cu2 Sn2 S14]'
_cell_volume [510.1986]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 6 0.1523 0.7928 0.7754 1
Cu Cu1 2 0.0000 0.0000 0.1516 1
Sn Sn2 2 0.3333 0.6667 0.3382 1
S S3 6 0.0811 0.5208 0.5223 1
S S4 6 0.1168 0.8539 0.1936 1
S S5 2 0.3333 0.6667 0.9531 1
] | 1.461 | 0.019 | 0.3882 | 0.0254 |
MP | NaCd2(SiO3)3 | data_[Na2Cd4Si6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cd 1.6900 1.5500 1.0900
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0340]
_cell_length_b [7.0609]
_cell_length_c [7.9530]
_cell_angle_alpha [95.0453]
_cell_angle_beta [102.3468]
_cell_angle_gamma [90.4923]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaCd2(SiO3)3]
_chemical_formula_sum '[Na2 Cd4 Si6 O18]'
_cell_volume [384.2125]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.2627 0.3514 0.5664 1
Cd Cd1 2 0.0856 0.1338 0.8487 1
Cd Cd2 2 0.4108 0.8517 0.1459 1
Si Si3 2 0.0474 0.6526 0.7873 1
Si Si4 2 0.2652 0.8526 0.5480 1
Si Si5 2 0.4050 0.3391 0.2171 1
O O6 2 0.0929 0.7196 0.6039 1
O O7 2 0.1075 0.8218 0.9444 1
O O8 2 0.1488 0.4496 0.8240 1
O O9 2 0.1912 0.3840 0.2629 1
O O10 2 0.2112 0.8750 0.3423 1
O O11 2 0.2928 0.0537 0.6695 1
O O12 2 0.3896 0.1684 0.0635 1
O O13 2 0.4661 0.7260 0.5967 1
O O14 2 0.4964 0.5462 0.1897 1
] | 0.219 | 0.047 | 0.1156 | 0.0518 |
MP | ZrO2 | data_[Zr8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.3901]
_cell_length_b [4.0430]
_cell_length_c [7.1178]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.5580]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ZrO2]
_chemical_formula_sum '[Zr8 O16]'
_cell_volume [369.3514]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.0999 0.0000 0.7101 1
Zr Zr1 4 0.1946 0.0000 0.2871 1
O O2 4 0.0599 0.0000 0.3779 1
O O3 4 0.1321 0.0000 0.0042 1
O O4 4 0.1419 0.5000 0.7065 1
O O5 4 0.2409 0.5000 0.3535 1
] | 4.195 | 0.091 | 0.6295 | 0.0864 |
MP | Tm2S3 | data_[Tm32S48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Ia-3]
_cell_length_a [12.5457]
_cell_length_b [12.5457]
_cell_length_c [12.5457]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [206]
_chemical_formula_structural [Tm2S3]
_chemical_formula_sum '[Tm32 S48]'
_cell_volume [1974.6017]
_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
[
Tm Tm0 24 0.0000 0.2500 0.4517 1
Tm Tm1 8 0.2500 0.2500 0.2500 1
S S2 48 0.1067 0.1606 0.6166 1
] | 2.393 | 0.0 | 0.4955 | 0.0 |
MP | LiCuCO3 | data_[Li8Cu8C8O24]
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
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ibca]
_cell_length_a [5.3887]
_cell_length_b [5.6818]
_cell_length_c [17.3386]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [73]
_chemical_formula_structural [LiCuCO3]
_chemical_formula_sum '[Li8 Cu8 C8 O24]'
_cell_volume [530.8695]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2477 0.0000 0.2500 1
Cu Cu1 8 0.2500 0.1576 0.0000 1
C C2 8 0.0000 0.2500 0.1388 1
O O3 16 0.1861 0.3481 0.6055 1
O O4 8 0.0000 0.2500 0.2153 1
] | 2.534 | 0.043 | 0.5087 | 0.0483 |
MP | Li2NiO2F | data_[Li8Ni4O8F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [2.8449]
_cell_length_b [2.9021]
_cell_length_c [28.5610]
_cell_angle_alpha [88.6184]
_cell_angle_beta [89.5018]
_cell_angle_gamma [61.3350]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2NiO2F]
_chemical_formula_sum '[Li8 Ni4 O8 F4]'
_cell_volume [206.8378]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0085 0.9990 0.0017 1
Li Li1 1 0.3247 0.3398 0.8332 1
Li Li2 1 0.3328 0.3329 0.5830 1
Li Li3 1 0.3332 0.3335 0.3333 1
Li Li4 1 0.3362 0.3304 0.0837 1
Li Li5 1 0.6669 0.6607 0.6651 1
Li Li6 1 0.6675 0.6609 0.1657 1
Li Li7 1 0.9988 0.0054 0.5010 1
Ni Ni8 1 0.6659 0.6694 0.4170 1
Ni Ni9 1 0.6665 0.6708 0.9174 1
Ni Ni10 1 0.9969 0.0003 0.7492 1
Ni Ni11 1 0.9998 0.9980 0.2496 1
O O12 1 0.0227 0.9608 0.3793 1
O O13 1 0.3090 0.3779 0.4547 1
O O14 1 0.3557 0.2904 0.7115 1
O O15 1 0.3569 0.2894 0.2119 1
O O16 1 0.3794 0.3158 0.9551 1
O O17 1 0.6377 0.7102 0.7870 1
O O18 1 0.6433 0.7067 0.2873 1
O O19 1 0.9535 0.0266 0.8797 1
F F20 1 0.0023 0.9933 0.6241 1
F F21 1 0.0041 0.9920 0.1247 1
F F22 1 0.6635 0.6726 0.5420 1
F F23 1 0.6743 0.6631 0.0427 1
] | 0.055 | 0.005 | 0.0406 | 0.0088 |
MP | SiH12C4(N5F3)2 | data_[Si1H12C4N10F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.1892]
_cell_length_b [7.6308]
_cell_length_c [7.6672]
_cell_angle_alpha [100.8158]
_cell_angle_beta [106.7102]
_cell_angle_gamma [109.0103]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SiH12C4(N5F3)2]
_chemical_formula_sum '[Si1 H12 C4 N10 F6]'
_cell_volume [311.6832]
_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
[
Si Si0 1 0.0000 0.5000 0.0000 1
H H1 2 0.1209 0.0938 0.8528 1
H H2 2 0.1443 0.6726 0.4429 1
H H3 2 0.3100 0.5094 0.7441 1
H H4 2 0.4191 0.0745 0.2938 1
H H5 2 0.4247 0.8840 0.1293 1
H H6 2 0.4850 0.5568 0.3338 1
C C7 2 0.1530 0.2842 0.4939 1
C C8 2 0.2356 0.9070 0.6920 1
N N9 2 0.0810 0.9685 0.7495 1
N N10 2 0.0895 0.7448 0.5379 1
N N11 2 0.1655 0.1477 0.3674 1
N N12 2 0.3424 0.4418 0.6319 1
N N13 2 0.4811 0.9818 0.7686 1
F F14 2 0.0556 0.2948 0.9517 1
F F15 2 0.1703 0.5565 0.2414 1
F F16 2 0.2623 0.6308 0.9675 1
] | 4.166 | 0.042 | 0.6278 | 0.0474 |
MP | Mg2SiO4 | data_[Mg4Si2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [5.0453]
_cell_length_b [8.8834]
_cell_length_c [2.8411]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Mg2SiO4]
_chemical_formula_sum '[Mg4 Si2 O8]'
_cell_volume [127.3349]
_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 4 0.0644 0.3162 0.5000 1
Si Si1 2 0.0000 0.0000 0.0000 1
O O2 4 0.1381 0.8171 0.0000 1
O O3 4 0.2252 0.0499 0.5000 1
] | 4.395 | 0.174 | 0.641 | 0.1408 |
MP | LiAlH16(CN)4 | data_[Li8Al8H128C32N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I4_1]
_cell_length_a [14.3379]
_cell_length_b [14.3379]
_cell_length_c [9.5195]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [80]
_chemical_formula_structural [LiAlH16(CN)4]
_chemical_formula_sum '[Li8 Al8 H128 C32 N32]'
_cell_volume [1956.9816]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0100 0.3375 0.5797 1
Al Al1 8 0.0092 0.8401 0.4430 1
H H2 8 0.0033 0.0745 0.2268 1
H H3 8 0.0033 0.1363 0.7628 1
H H4 8 0.0109 0.6510 0.2419 1
H H5 8 0.0123 0.5755 0.7886 1
H H6 8 0.0582 0.7354 0.8493 1
H H7 8 0.0583 0.2278 0.1379 1
H H8 8 0.0786 0.3894 0.9843 1
H H9 8 0.1087 0.7192 0.1937 1
H H10 8 0.1090 0.1921 0.8079 1
H H11 8 0.1111 0.6507 0.9585 1
H H12 8 0.1140 0.8759 0.0387 1
H H13 8 0.1315 0.1327 0.0946 1
H H14 8 0.1336 0.7253 0.4604 1
H H15 8 0.1431 0.2003 0.5577 1
H H16 8 0.1605 0.2061 0.2371 1
H H17 8 0.1739 0.7008 0.8174 1
C C18 8 0.0756 0.1474 0.7278 1
C C19 8 0.0791 0.6761 0.2794 1
C C20 8 0.1017 0.1719 0.1836 1
C C21 8 0.1048 0.6743 0.8484 1
N N22 8 0.0521 0.1106 0.2831 1
N N23 8 0.0693 0.7243 0.4143 1
N N24 8 0.0735 0.6015 0.7498 1
N N25 8 0.0754 0.1905 0.5882 1
] | 3.689 | 0.117 | 0.598 | 0.1046 |
MP | Fe4OF6 | data_[Fe8O2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1600]
_cell_length_b [7.1483]
_cell_length_c [7.1895]
_cell_angle_alpha [91.4683]
_cell_angle_beta [90.3673]
_cell_angle_gamma [90.2363]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Fe4OF6]
_chemical_formula_sum '[Fe8 O2 F12]'
_cell_volume [265.0908]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.0357 0.9808 0.2546 1
Fe Fe1 4 0.0583 0.4933 0.2586 1
O O2 2 0.2495 0.7502 0.2511 1
F F3 4 0.1255 0.7634 0.7064 1
F F4 4 0.2479 0.4741 0.9388 1
F F5 2 0.2453 0.0336 0.9621 1
F F6 2 0.2513 0.4602 0.5380 1
] | 2.783 | 0.049 | 0.5305 | 0.0535 |
MP | KCo(PO3)3 | data_[K2Co2P6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.1980]
_cell_length_b [7.6192]
_cell_length_c [10.0335]
_cell_angle_alpha [90.6231]
_cell_angle_beta [108.7340]
_cell_angle_gamma [117.2883]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KCo(PO3)3]
_chemical_formula_sum '[K2 Co2 P6 O18]'
_cell_volume [454.8704]
_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 1 0.1433 0.4418 0.0406 1
K K1 1 0.5334 0.4515 0.3951 1
Co Co2 1 0.6769 0.0366 0.4713 1
Co Co3 1 0.6892 0.5420 0.0030 1
P P4 1 0.2292 0.9324 0.1148 1
P P5 1 0.2317 0.0986 0.8526 1
P P6 1 0.5757 0.1545 0.7462 1
P P7 1 0.6630 0.8992 0.2036 1
P P8 1 0.7003 0.8379 0.7370 1
P P9 1 0.8879 0.3395 0.2733 1
O O10 1 0.0257 0.7296 0.0729 1
O O11 1 0.1338 0.4536 0.2999 1
O O12 1 0.2408 0.1149 0.1785 1
O O13 1 0.2862 0.9692 0.9637 1
O O14 1 0.3107 0.0564 0.7302 1
O O15 1 0.3327 0.3164 0.9083 1
O O16 1 0.4348 0.8991 0.2115 1
O O17 1 0.5781 0.1686 0.5971 1
O O18 1 0.5923 0.7335 0.0857 1
O O19 1 0.6020 0.8001 0.5757 1
O O20 1 0.6273 0.9778 0.8035 1
O O21 1 0.6670 0.6679 0.8129 1
O O22 1 0.7191 0.3331 0.8648 1
O O23 1 0.7358 0.4155 0.1803 1
O O24 1 0.7683 0.8831 0.3572 1
O O25 1 0.7955 0.1134 0.1700 1
O O26 1 0.8304 0.2869 0.4089 1
O O27 1 0.9705 0.0014 0.7757 1
] | 2.475 | 0.069 | 0.5032 | 0.0698 |
MP | Li2NbS3 | data_[Li16Nb8S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.2460]
_cell_length_b [10.7209]
_cell_length_c [12.4637]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.1375]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2NbS3]
_chemical_formula_sum '[Li16 Nb8 S24]'
_cell_volume [818.8869]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2351 0.0875 0.4994 1
Li Li1 4 0.0000 0.0871 0.7500 1
Li Li2 4 0.2500 0.2500 0.0000 1
Nb Nb3 4 0.0000 0.2725 0.2500 1
Nb Nb4 4 0.0000 0.4459 0.7500 1
S S5 8 0.1186 0.4138 0.1199 1
S S6 8 0.1381 0.2612 0.6358 1
S S7 8 0.1383 0.0877 0.1352 1
] | 0.232 | 0.059 | 0.1205 | 0.0618 |
MP | B8O | data_[B48O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.3586]
_cell_length_b [5.3188]
_cell_length_c [10.2720]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.3954]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [B8O]
_chemical_formula_sum '[B48 O6]'
_cell_volume [401.6782]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 4 0.0832 0.0839 0.7903 1
B B1 4 0.0883 0.0804 0.2861 1
B B2 4 0.1910 0.5153 0.4413 1
B B3 4 0.1916 0.5117 0.9432 1
B B4 4 0.3146 0.5101 0.8015 1
B B5 4 0.3237 0.5308 0.3008 1
B B6 4 0.4193 0.0807 0.4566 1
B B7 4 0.4242 0.0851 0.9545 1
B B8 2 0.0496 0.2500 0.9365 1
B B9 2 0.0504 0.2500 0.4330 1
B B10 2 0.2512 0.2500 0.5387 1
B B11 2 0.2517 0.2500 0.7036 1
B B12 2 0.2564 0.2500 0.0391 1
B B13 2 0.2572 0.2500 0.2035 1
B B14 2 0.4541 0.2500 0.3128 1
B B15 2 0.4691 0.2500 0.8009 1
O O16 2 0.1280 0.7500 0.5029 1
O O17 2 0.1312 0.7500 0.0033 1
O O18 2 0.3674 0.7500 0.7435 1
] | 2.446 | 0.022 | 0.5005 | 0.0285 |
MP | Cs2Tb6Te7N2 | data_[Cs4Tb12Te14N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Tb 1.1000 1.7500 0.9815
Te 2.1000 1.4000 1.2933
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [24.2635]
_cell_length_b [4.2153]
_cell_length_c [11.5168]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.6562]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs2Tb6Te7N2]
_chemical_formula_sum '[Cs4 Tb12 Te14 N4]'
_cell_volume [1144.6234]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0636 0.0000 0.6983 1
Tb Tb1 4 0.0904 0.5000 0.1397 1
Tb Tb2 4 0.1646 0.0000 0.3904 1
Tb Tb3 4 0.2159 0.0000 0.1283 1
Te Te4 4 0.0756 0.5000 0.4069 1
Te Te5 4 0.1630 0.5000 0.9436 1
Te Te6 4 0.2410 0.0000 0.6609 1
Te Te7 2 0.0000 0.0000 0.0000 1
N N8 4 0.1367 0.0000 0.1966 1
] | 0.733 | 0.003 | 0.2616 | 0.0058 |
MP | CdBiSe2Br | data_[Cd4Bi4Se8Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Bi 2.0200 1.6000 1.0350
Se 2.5500 1.1500 1.0133
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.2070]
_cell_length_b [4.1711]
_cell_length_c [13.4213]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CdBiSe2Br]
_chemical_formula_sum '[Cd4 Bi4 Se8 Br4]'
_cell_volume [571.4061]
_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
[
Cd Cd0 4 0.0069 0.7500 0.2357 1
Bi Bi1 4 0.1890 0.2500 0.4703 1
Se Se2 4 0.0554 0.7500 0.6139 1
Se Se3 4 0.2485 0.7500 0.3306 1
Br Br4 4 0.0757 0.2500 0.1049 1
] | 1.389 | 0.029 | 0.378 | 0.0354 |
MP | K4H6W2S2O9 | data_[K16H24W8S8O36]
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
W 2.3600 1.3500 0.7667
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 [10.0840]
_cell_length_b [8.4299]
_cell_length_c [19.0191]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.2775]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K4H6W2S2O9]
_chemical_formula_sum '[K16 H24 W8 S8 O36]'
_cell_volume [1595.6080]
_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
[
K K0 8 0.0665 0.1957 0.0612 1
K K1 8 0.2084 0.0133 0.7837 1
H H2 8 0.0071 0.2864 0.2104 1
H H3 8 0.2430 0.3102 0.5825 1
H H4 8 0.2448 0.0357 0.4610 1
W W5 8 0.0741 0.3839 0.8795 1
S S6 8 0.0677 0.1748 0.6238 1
O O7 8 0.0208 0.4377 0.1499 1
O O8 8 0.1601 0.4085 0.9700 1
O O9 8 0.1921 0.1065 0.4253 1
O O10 8 0.1988 0.3407 0.8242 1
O O11 4 0.0000 0.2113 0.2500 1
] | 4.039 | 0.05 | 0.6201 | 0.0544 |
MP | Li5V3(CoO5)2 | data_[Li5V3Co2O10]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0958]
_cell_length_b [5.2285]
_cell_length_c [7.9197]
_cell_angle_alpha [107.2808]
_cell_angle_beta [102.6682]
_cell_angle_gamma [100.8487]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li5V3(CoO5)2]
_chemical_formula_sum '[Li5 V3 Co2 O10]'
_cell_volume [189.1670]
_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 0.1938 0.9258 0.4217 1
Li Li1 2 0.3816 0.2843 0.7739 1
Li Li2 1 0.5000 0.5000 0.5000 1
V V3 2 0.3164 0.1085 0.1182 1
V V4 1 0.0000 0.5000 0.0000 1
Co Co5 2 0.0883 0.6773 0.6805 1
O O6 2 0.0505 0.1010 0.8719 1
O O7 2 0.1451 0.3039 0.5504 1
O O8 2 0.2475 0.4718 0.2230 1
O O9 2 0.3466 0.7315 0.9584 1
O O10 2 0.4813 0.9057 0.6719 1
] | 1.002 | 0.142 | 0.3152 | 0.1211 |
MP | H7C3N6Cl | data_[H56C24N48Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.4768]
_cell_length_b [17.3190]
_cell_length_c [8.6651]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.5183]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [H7C3N6Cl]
_chemical_formula_sum '[H56 C24 N48 Cl8]'
_cell_volume [1401.9591]
_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
[
H H0 8 0.0617 0.4045 0.8020 1
H H1 8 0.0708 0.0887 0.3068 1
H H2 8 0.0914 0.0861 0.7441 1
H H3 8 0.1448 0.5907 0.2497 1
H H4 8 0.2006 0.1848 0.2345 1
H H5 8 0.2258 0.4025 0.7599 1
H H6 8 0.2294 0.3249 0.2625 1
C C7 8 0.0211 0.1939 0.7310 1
C C8 8 0.0635 0.3085 0.2559 1
C C9 8 0.1344 0.3045 0.7625 1
N N10 8 0.0095 0.1173 0.7122 1
N N11 8 0.0396 0.3467 0.7593 1
N N12 8 0.0755 0.7681 0.2721 1
N N13 8 0.1277 0.2276 0.7494 1
N N14 8 0.1502 0.3508 0.2514 1
N N15 8 0.2326 0.3437 0.7778 1
Cl Cl16 4 0.1903 0.5000 0.0322 1
Cl Cl17 4 0.2454 0.5000 0.5844 1
] | 3.978 | 0.0 | 0.6164 | 0.0 |
MP | Na2Zn3S4 | data_[Na8Zn12S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [5.8103]
_cell_length_b [10.1776]
_cell_length_c [12.9183]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Na2Zn3S4]
_chemical_formula_sum '[Na8 Zn12 S16]'
_cell_volume [763.9114]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.2398 0.1259 0.0000 1
Zn Zn1 8 0.0000 0.2174 0.2500 1
Zn Zn2 4 0.0000 0.5000 0.2500 1
S S3 16 0.2265 0.3681 0.1389 1
] | 2.28 | 0.075 | 0.4845 | 0.0745 |
MP | Y(PO3)3 | data_[Y4P12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [14.5131]
_cell_length_b [6.9383]
_cell_length_c [10.2488]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.0973]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Y(PO3)3]
_chemical_formula_sum '[Y4 P12 O36]'
_cell_volume [823.1534]
_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 4 0.0501 0.2553 0.7501 1
P P1 4 0.2054 0.6038 0.0873 1
P P2 4 0.2978 0.0778 0.4915 1
P P3 4 0.3998 0.3967 0.4149 1
O O4 4 0.1146 0.3435 0.6076 1
O O5 4 0.1695 0.4798 0.9440 1
O O6 4 0.1950 0.0433 0.8709 1
O O7 4 0.2673 0.7977 0.0916 1
O O8 4 0.3123 0.2298 0.3875 1
O O9 4 0.3144 0.4860 0.7515 1
O O10 4 0.4103 0.0216 0.1138 1
O O11 4 0.4383 0.4818 0.0609 1
O O12 4 0.4913 0.3127 0.4059 1
] | 5.627 | 0.006 | 0.7028 | 0.0101 |
MP | V3(PO4)2 | data_[V12P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.7903]
_cell_length_b [9.3498]
_cell_length_c [9.7092]
_cell_angle_alpha [116.7119]
_cell_angle_beta [92.4212]
_cell_angle_gamma [113.4721]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [V3(PO4)2]
_chemical_formula_sum '[V12 P8 O32]'
_cell_volume [629.5308]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.0015 0.2683 0.5346 1
V V1 2 0.0698 0.3398 0.8923 1
V V2 2 0.1145 0.1888 0.1622 1
V V3 2 0.3983 0.4759 0.7376 1
V V4 2 0.4031 0.8007 0.3236 1
V V5 2 0.4811 0.1071 0.1743 1
P P6 2 0.1757 0.6849 0.9319 1
P P7 2 0.2363 0.0639 0.3979 1
P P8 2 0.2748 0.5631 0.4499 1
P P9 2 0.3166 0.1709 0.9038 1
O O10 2 0.0052 0.6946 0.9160 1
O O11 2 0.0722 0.8831 0.3462 1
O O12 2 0.1102 0.3808 0.3938 1
O O13 2 0.1317 0.0442 0.8980 1
O O14 2 0.1613 0.5066 0.7842 1
O O15 2 0.1902 0.6567 0.0799 1
O O16 2 0.2215 0.2222 0.5351 1
O O17 2 0.2265 0.7090 0.4577 1
O O18 2 0.2491 0.0848 0.2485 1
O O19 2 0.3086 0.3202 0.8755 1
O O20 2 0.3261 0.8535 0.9507 1
O O21 2 0.3690 0.5342 0.3135 1
O O22 2 0.3864 0.6253 0.6125 1
O O23 2 0.3995 0.0563 0.4526 1
O O24 2 0.4043 0.0750 0.7857 1
O O25 2 0.4209 0.2595 0.0810 1
] | 1.862 | 0.05 | 0.4395 | 0.0544 |
MP | Ba(DyS2)2 | data_[Ba4Dy8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Dy 1.2200 1.7500 1.1310
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.3461]
_cell_length_b [4.0637]
_cell_length_c [14.5891]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba(DyS2)2]
_chemical_formula_sum '[Ba4 Dy8 S16]'
_cell_volume [731.9439]
_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 0.2410 0.7500 0.3372 1
Dy Dy1 4 0.0647 0.7500 0.1091 1
Dy Dy2 4 0.0805 0.7500 0.6010 1
S S3 4 0.0251 0.2500 0.7165 1
S S4 4 0.0819 0.7500 0.9237 1
S S5 4 0.1228 0.2500 0.4757 1
S S6 4 0.2053 0.2500 0.1626 1
] | 1.741 | 0.0 | 0.425 | 0.0 |
MP | K2Si3SnO9 | data_[K12Si18Sn6O54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Si 1.9000 1.1000 0.5400
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [10.3283]
_cell_length_b [10.3283]
_cell_length_c [15.0102]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [K2Si3SnO9]
_chemical_formula_sum '[K12 Si18 Sn6 O54]'
_cell_volume [1386.6811]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 9 0.0073 0.2311 0.0029 1
K K1 3 0.0000 0.0000 0.5017 1
Si Si2 9 0.0684 0.7257 0.8303 1
Si Si3 9 0.1217 0.7743 0.3295 1
Sn Sn4 3 0.0000 0.0000 0.2544 1
Sn Sn5 3 0.0000 0.0000 0.7735 1
O O6 9 0.0244 0.6767 0.7245 1
O O7 9 0.0436 0.8648 0.8562 1
O O8 9 0.0725 0.1865 0.3375 1
O O9 9 0.0873 0.7085 0.2259 1
O O10 9 0.1834 0.0485 0.6920 1
O O11 9 0.1901 0.0933 0.1749 1
] | 4.013 | 0.0 | 0.6186 | 0.0 |
MP | LiMn2(PO4)2 | data_[Li2Mn4P4O16]
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]
_cell_length_a [5.0936]
_cell_length_b [9.8637]
_cell_length_c [7.0836]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4677]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LiMn2(PO4)2]
_chemical_formula_sum '[Li2 Mn4 P4 O16]'
_cell_volume [355.8776]
_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 0.4564 0.1555 0.2565 1
Mn Mn1 2 0.0269 0.8753 0.7893 1
Mn Mn2 2 0.4368 0.1669 0.7565 1
P P3 2 0.0645 0.5837 0.9821 1
P P4 2 0.4429 0.4121 0.4830 1
O O5 2 0.0216 0.4310 0.9376 1
O O6 2 0.0551 0.0855 0.8099 1
O O7 2 0.0860 0.1815 0.1516 1
O O8 2 0.1440 0.3754 0.4553 1
O O9 2 0.3551 0.6255 0.9906 1
O O10 2 0.4153 0.8526 0.6945 1
O O11 2 0.4666 0.8522 0.3286 1
O O12 2 0.4859 0.5672 0.4927 1
] | 0.279 | 0.054 | 0.1375 | 0.0577 |
MP | V5Fe3O16 | data_[V5Fe3O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2]
_cell_length_a [4.5290]
_cell_length_b [11.1077]
_cell_length_c [4.9310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4509]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [V5Fe3O16]
_chemical_formula_sum '[V5 Fe3 O16]'
_cell_volume [248.0550]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 1 0.0000 0.3346 0.0000 1
V V1 1 0.0000 0.6606 0.5000 1
V V2 1 0.5000 0.0845 0.0000 1
V V3 1 0.5000 0.4136 0.5000 1
V V4 1 0.5000 0.9155 0.5000 1
Fe Fe5 1 0.0000 0.1662 0.5000 1
Fe Fe6 1 0.0000 0.8338 0.0000 1
Fe Fe7 1 0.5000 0.5804 0.0000 1
O O8 2 0.2144 0.6920 0.8134 1
O O9 2 0.2264 0.3125 0.3337 1
O O10 2 0.2352 0.1882 0.8490 1
O O11 2 0.2399 0.8129 0.3467 1
O O12 2 0.2621 0.5618 0.3452 1
O O13 2 0.2721 0.4366 0.8326 1
O O14 2 0.2781 0.0569 0.3161 1
O O15 2 0.2797 0.9449 0.8174 1
] | 0.9 | 0.066 | 0.2961 | 0.0675 |
MP | ThTa2O7 | data_[Th4Ta8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.6281]
_cell_length_b [3.9152]
_cell_length_c [8.4186]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.8629]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ThTa2O7]
_chemical_formula_sum '[Th4 Ta8 O28]'
_cell_volume [512.4143]
_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
[
Th Th0 4 0.1882 0.5000 0.6665 1
Ta Ta1 4 0.0713 0.0000 0.3670 1
Ta Ta2 4 0.1081 0.0000 0.9802 1
O O3 4 0.0126 0.0000 0.1414 1
O O4 4 0.0564 0.0000 0.6080 1
O O5 4 0.0861 0.5000 0.3893 1
O O6 4 0.1075 0.5000 0.9358 1
O O7 4 0.1680 0.0000 0.1924 1
O O8 4 0.1953 0.0000 0.4978 1
O O9 4 0.1958 0.0000 0.8318 1
] | 2.656 | 0.008 | 0.5196 | 0.0128 |
MP | CO2 | data_[C8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [3.9908]
_cell_length_b [6.8020]
_cell_length_c [7.1357]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [CO2]
_chemical_formula_sum '[C8 O16]'
_cell_volume [193.7044]
_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
[
C C0 4 0.0044 0.8171 0.9176 1
C C1 4 0.0575 0.6916 0.5847 1
O O2 4 0.1714 0.4944 0.5827 1
O O3 4 0.1777 0.7767 0.7524 1
O O4 4 0.2156 0.7914 0.4364 1
O O5 4 0.2473 0.1720 0.5593 1
] | 6.752 | 0.511 | 0.7491 | 0.3 |
MP | Li4Mn3V2Ni3O16 | data_[Li8Mn6V4Ni6O32]
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
V 1.6300 1.3500 0.7775
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.2187]
_cell_length_b [5.7956]
_cell_length_c [9.4167]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3895]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Mn3V2Ni3O16]
_chemical_formula_sum '[Li8 Mn6 V4 Ni6 O32]'
_cell_volume [557.5257]
_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 0.0008 0.0000 0.0113 1
Li Li1 2 0.1710 0.5000 0.5984 1
Li Li2 2 0.3320 0.0000 0.0981 1
Li Li3 2 0.4971 0.5000 0.5035 1
Mn Mn4 4 0.4123 0.2473 0.7835 1
Mn Mn5 2 0.3242 0.5000 0.2805 1
V V6 2 0.1451 0.5000 0.0183 1
V V7 2 0.3306 0.0000 0.5020 1
Ni Ni8 4 0.0847 0.2535 0.2892 1
Ni Ni9 2 0.1715 0.0000 0.7863 1
O O10 4 0.0849 0.2608 0.9096 1
O O11 4 0.2455 0.2871 0.1512 1
O O12 4 0.2698 0.2254 0.6551 1
O O13 4 0.4065 0.2416 0.4086 1
O O14 2 0.0185 0.5000 0.1414 1
O O15 2 0.1742 0.0000 0.4224 1
O O16 2 0.1746 0.5000 0.3921 1
O O17 2 0.3400 0.5000 0.8952 1
O O18 2 0.3439 0.0000 0.8918 1
O O19 2 0.4809 0.0000 0.6644 1
O O20 2 0.4907 0.5000 0.1993 1
O O21 2 0.4949 0.5000 0.6929 1
] | 0.729 | 0.081 | 0.2607 | 0.079 |
MP | HgCl | data_[Hg4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.7462]
_cell_length_b [4.7462]
_cell_length_c [11.1245]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [HgCl]
_chemical_formula_sum '[Hg4 Cl4]'
_cell_volume [250.5998]
_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 0.1173 1
Cl Cl1 4 0.0000 0.0000 0.3368 1
] | 2.724 | 0.0 | 0.5255 | 0.0 |
MP | LaErO3 | data_[La4Er4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Er 1.2400 1.7500 1.0300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.0769]
_cell_length_b [8.5142]
_cell_length_c [5.8771]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LaErO3]
_chemical_formula_sum '[La4 Er4 O12]'
_cell_volume [304.0797]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0479 0.7500 0.5152 1
Er Er1 4 0.0000 0.0000 0.0000 1
O O2 8 0.1943 0.0678 0.3075 1
O O3 4 0.0571 0.2500 0.8729 1
] | 4.438 | 0.028 | 0.6434 | 0.0345 |
MP | Li3(CoO2)4 | data_[Li12Co16O32]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.2912]
_cell_length_b [5.7910]
_cell_length_c [9.9688]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9374]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li3(CoO2)4]
_chemical_formula_sum '[Li12 Co16 O32]'
_cell_volume [561.9457]
_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 0.2493 0.4975 0.7430 1
Li Li1 4 0.2500 0.2500 0.0000 1
Co Co2 4 0.0000 0.0000 0.0000 1
Co Co3 4 0.0000 0.2547 0.7500 1
Co Co4 4 0.0000 0.2555 0.2500 1
Co Co5 4 0.0000 0.5000 0.0000 1
O O6 8 0.1058 0.2644 0.6229 1
O O7 8 0.1062 0.4922 0.8727 1
O O8 8 0.1063 0.0107 0.8687 1
O O9 8 0.1120 0.2658 0.1159 1
] | 0.782 | 0.095 | 0.2722 | 0.0893 |
MP | CrHgH18N6Cl5 | data_[Cr32Hg32H576N192Cl160]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Hg 2.0000 1.5000 1.2450
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fd-3c]
_cell_length_a [23.0586]
_cell_length_b [23.0586]
_cell_length_c [23.0586]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [228]
_chemical_formula_structural [CrHgH18N6Cl5]
_chemical_formula_sum '[Cr32 Hg32 H576 N192 Cl160]'
_cell_volume [12260.2140]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 32 0.1250 0.1250 0.3750 1
Hg Hg1 32 0.1250 0.1250 0.1250 1
H H2 192 0.0197 0.0737 0.3721 1
H H3 192 0.0327 0.0678 0.8374 1
H H4 192 0.0409 0.0902 0.3050 1
N N5 192 0.0550 0.0750 0.3447 1
Cl Cl6 96 0.0403 0.1250 0.2097 1
Cl Cl7 64 0.0620 0.0620 0.0620 1
] | 2.663 | 0.011 | 0.5202 | 0.0164 |
MP | Na3Pr(PO4)2 | data_[Na24Pr8P16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Pr 1.1300 1.8500 1.0600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [14.1072]
_cell_length_b [5.4097]
_cell_length_c [18.8778]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Na3Pr(PO4)2]
_chemical_formula_sum '[Na24 Pr8 P16 O64]'
_cell_volume [1440.6876]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0324 0.4603 0.3880 1
Na Na1 4 0.0479 0.0115 0.1479 1
Na Na2 4 0.1149 0.5023 0.0502 1
Na Na3 4 0.1379 0.0090 0.3285 1
Na Na4 4 0.2027 0.5251 0.2314 1
Na Na5 4 0.2163 0.9838 0.9931 1
Pr Pr6 4 0.1139 0.0702 0.8023 1
Pr Pr7 4 0.1353 0.4438 0.5748 1
P P8 4 0.0200 0.5252 0.7240 1
P P9 4 0.0248 0.9689 0.4804 1
P P10 4 0.2264 0.5393 0.8967 1
P P11 4 0.2293 0.9866 0.6530 1
O O12 4 0.0024 0.0041 0.4000 1
O O13 4 0.0074 0.2277 0.2603 1
O O14 4 0.0116 0.4702 0.1450 1
O O15 4 0.0304 0.6924 0.2630 1
O O16 4 0.0335 0.6862 0.4975 1
O O17 4 0.0530 0.9109 0.0269 1
O O18 4 0.1206 0.0334 0.6509 1
O O19 4 0.1215 0.0997 0.4949 1
O O20 4 0.1289 0.4798 0.7264 1
O O21 4 0.1298 0.4060 0.8842 1
O O22 4 0.1959 0.4160 0.3513 1
O O23 4 0.2169 0.8196 0.8761 1
O O24 4 0.2204 0.1983 0.1115 1
O O25 4 0.2381 0.9896 0.2317 1
O O26 4 0.2437 0.7352 0.1189 1
O O27 4 0.2490 0.5272 0.9775 1
] | 4.907 | 0.0 | 0.6684 | 0.0 |
MP | CaZnSi3O8 | data_[Ca2Zn2Si6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Zn 1.6500 1.3500 0.8800
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.3042]
_cell_length_b [7.3642]
_cell_length_c [8.0749]
_cell_angle_alpha [115.7851]
_cell_angle_beta [106.4518]
_cell_angle_gamma [100.5278]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaZnSi3O8]
_chemical_formula_sum '[Ca2 Zn2 Si6 O16]'
_cell_volume [350.7600]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.1462 0.7767 0.7312 1
Zn Zn1 2 0.2066 0.3241 0.6892 1
Si Si2 2 0.2500 0.6669 0.3280 1
Si Si3 2 0.3087 0.0802 0.3054 1
Si Si4 2 0.3699 0.2761 0.0580 1
O O5 2 0.0514 0.5984 0.3712 1
O O6 2 0.1729 0.2032 0.4039 1
O O7 2 0.2349 0.8269 0.2390 1
O O8 2 0.2666 0.1572 0.8137 1
O O9 2 0.2744 0.4575 0.1634 1
O O10 2 0.2829 0.0704 0.0901 1
O O11 2 0.3837 0.6308 0.8358 1
O O12 2 0.4459 0.7976 0.5485 1
] | 4.308 | 0.007 | 0.636 | 0.0115 |
MP | KRb2AuCl6 | data_[K4Rb8Au4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
Au 2.5400 1.3500 1.0700
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.9854]
_cell_length_b [10.9854]
_cell_length_c [10.9854]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [KRb2AuCl6]
_chemical_formula_sum '[K4 Rb8 Au4 Cl24]'
_cell_volume [1325.7094]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.2500 0.2500 0.2500 1
K K1 4 0.0000 0.0000 0.5000 1
Au Au2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2290 1
] | 0.245 | 0.14 | 0.1253 | 0.1198 |
MP | Li2Ti3NiO8 | data_[Li8Ti12Ni4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_332]
_cell_length_a [8.4216]
_cell_length_b [8.4216]
_cell_length_c [8.4216]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [212]
_chemical_formula_structural [Li2Ti3NiO8]
_chemical_formula_sum '[Li8 Ti12 Ni4 O32]'
_cell_volume [597.2883]
_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 0.0012 0.4988 0.5012 1
Ti Ti1 12 0.1204 0.6250 0.1296 1
Ni Ni2 4 0.1250 0.8750 0.3750 1
O O3 24 0.1073 0.1233 0.3907 1
O O4 8 0.1111 0.6111 0.8889 1
] | 2.761 | 0.0 | 0.5286 | 0.0 |
MP | LiP2WO8 | data_[Li2P4W2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
P 2.1900 1.0000 0.5500
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.1216]
_cell_length_b [5.3684]
_cell_length_c [7.0391]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.8573]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiP2WO8]
_chemical_formula_sum '[Li2 P4 W2 O16]'
_cell_volume [305.8058]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1
P P1 4 0.1614 0.5000 0.7291 1
W W2 2 0.0000 0.0000 0.5000 1
O O3 8 0.0456 0.2637 0.7022 1
O O4 4 0.2352 0.0000 0.4518 1
O O5 4 0.2366 0.0000 0.0867 1
] | 2.531 | 0.052 | 0.5084 | 0.056 |
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